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 23:05:19 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6793.09 COOR>REMARK E-NOE_restraints: 16.9438 COOR>REMARK E-CDIH_restraints: 1.31295 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.067206E-02 COOR>REMARK RMS-CDIH_restraints: 0.684467 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 10 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:02:08 created by user: COOR>ATOM 1 HA ASP 1 1.592 0.667 -1.943 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.517 0.454 -1.021 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 21:20:28 $ X-PLOR>!$RCSfile: waterrefine11.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.511000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.718000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.589000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.648000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.466000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.704000 X-PLOR>evaluate ($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= 1081(MAXA= 36000) NBOND= 1083(MAXB= 36000) NTHETA= 1922(MAXT= 36000) NGRP= 83(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= 1729(MAXA= 36000) NBOND= 1515(MAXB= 36000) NTHETA= 2138(MAXT= 36000) NGRP= 299(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= 1243(MAXA= 36000) NBOND= 1191(MAXB= 36000) NTHETA= 1976(MAXT= 36000) NGRP= 137(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= 1891(MAXA= 36000) NBOND= 1623(MAXB= 36000) NTHETA= 2192(MAXT= 36000) NGRP= 353(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= 1249(MAXA= 36000) NBOND= 1195(MAXB= 36000) NTHETA= 1978(MAXT= 36000) NGRP= 139(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= 1897(MAXA= 36000) NBOND= 1627(MAXB= 36000) NTHETA= 2194(MAXT= 36000) NGRP= 355(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= 1273(MAXA= 36000) NBOND= 1211(MAXB= 36000) NTHETA= 1986(MAXT= 36000) NGRP= 147(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= 1921(MAXA= 36000) NBOND= 1643(MAXB= 36000) NTHETA= 2202(MAXT= 36000) NGRP= 363(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= 1465(MAXA= 36000) NBOND= 1339(MAXB= 36000) NTHETA= 2050(MAXT= 36000) NGRP= 211(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= 2113(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 2266(MAXT= 36000) NGRP= 427(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1474(MAXA= 36000) NBOND= 1345(MAXB= 36000) NTHETA= 2053(MAXT= 36000) NGRP= 214(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= 2122(MAXA= 36000) NBOND= 1777(MAXB= 36000) NTHETA= 2269(MAXT= 36000) NGRP= 430(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= 1492(MAXA= 36000) NBOND= 1357(MAXB= 36000) NTHETA= 2059(MAXT= 36000) NGRP= 220(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= 2140(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 2275(MAXT= 36000) NGRP= 436(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= 1684(MAXA= 36000) NBOND= 1485(MAXB= 36000) NTHETA= 2123(MAXT= 36000) NGRP= 284(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= 2332(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 2339(MAXT= 36000) NGRP= 500(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= 1777(MAXA= 36000) NBOND= 1547(MAXB= 36000) NTHETA= 2154(MAXT= 36000) NGRP= 315(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= 2425(MAXA= 36000) NBOND= 1979(MAXB= 36000) NTHETA= 2370(MAXT= 36000) NGRP= 531(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= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(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= 2587(MAXA= 36000) NBOND= 2087(MAXB= 36000) NTHETA= 2424(MAXT= 36000) NGRP= 585(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= 2068(MAXA= 36000) NBOND= 1741(MAXB= 36000) NTHETA= 2251(MAXT= 36000) NGRP= 412(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 2191(MAXA= 36000) NBOND= 1823(MAXB= 36000) NTHETA= 2292(MAXT= 36000) NGRP= 453(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= 2839(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 2508(MAXT= 36000) NGRP= 669(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= 2296(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 2327(MAXT= 36000) NGRP= 488(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= 2944(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 2543(MAXT= 36000) NGRP= 704(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2458(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 2381(MAXT= 36000) NGRP= 542(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= 3106(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 2597(MAXT= 36000) NGRP= 758(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= 2500(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 2395(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3148(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 2611(MAXT= 36000) NGRP= 772(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= 2500(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 2395(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3148(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 2611(MAXT= 36000) NGRP= 772(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= 2680(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 2455(MAXT= 36000) NGRP= 616(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= 3328(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 2671(MAXT= 36000) NGRP= 832(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= 2902(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 2529(MAXT= 36000) NGRP= 690(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= 3550(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 2745(MAXT= 36000) NGRP= 906(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= 2917(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 2534(MAXT= 36000) NGRP= 695(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 3118(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 2601(MAXT= 36000) NGRP= 762(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= 3766(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 2817(MAXT= 36000) NGRP= 978(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= 3334(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 2673(MAXT= 36000) NGRP= 834(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= 3982(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 2889(MAXT= 36000) NGRP= 1050(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= 3352(MAXA= 36000) NBOND= 2597(MAXB= 36000) NTHETA= 2679(MAXT= 36000) NGRP= 840(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= 4000(MAXA= 36000) NBOND= 3029(MAXB= 36000) NTHETA= 2895(MAXT= 36000) NGRP= 1056(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 4012(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 2899(MAXT= 36000) NGRP= 1060(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= 3451(MAXA= 36000) NBOND= 2663(MAXB= 36000) NTHETA= 2712(MAXT= 36000) NGRP= 873(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= 4099(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 2928(MAXT= 36000) NGRP= 1089(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3565(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 2750(MAXT= 36000) NGRP= 911(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= 4213(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 2966(MAXT= 36000) NGRP= 1127(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= 3649(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 939(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= 4297(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 1155(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= 3649(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 939(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= 4297(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 1155(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= 3820(MAXA= 36000) NBOND= 2909(MAXB= 36000) NTHETA= 2835(MAXT= 36000) NGRP= 996(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= 4468(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 3051(MAXT= 36000) NGRP= 1212(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= 3997(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 2894(MAXT= 36000) NGRP= 1055(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= 4645(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 3110(MAXT= 36000) NGRP= 1271(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= 4012(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 2899(MAXT= 36000) NGRP= 1060(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= 4660(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3115(MAXT= 36000) NGRP= 1276(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= 4033(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 2906(MAXT= 36000) NGRP= 1067(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= 4681(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 1283(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= 4183(MAXA= 36000) NBOND= 3151(MAXB= 36000) NTHETA= 2956(MAXT= 36000) NGRP= 1117(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= 4831(MAXA= 36000) NBOND= 3583(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 1333(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= 4345(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 1171(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= 4993(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 1387(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= 4345(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 1171(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= 4993(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 1387(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= 4345(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 3010(MAXT= 36000) NGRP= 1171(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= 4993(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 3226(MAXT= 36000) NGRP= 1387(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= 4348(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3011(MAXT= 36000) NGRP= 1172(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= 4348(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3011(MAXT= 36000) NGRP= 1172(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 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 0 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 2 atoms have been selected out of 4348 %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 4348 SELRPN: 2 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 1 atoms have been selected out of 4348 %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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 3 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 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 4348 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4348 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4348 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4348 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3306 atoms have been selected out of 4348 SELRPN: 3306 atoms have been selected out of 4348 SELRPN: 3306 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4348 SELRPN: 1042 atoms have been selected out of 4348 SELRPN: 1042 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9918 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9121 exclusions, 2702 interactions(1-4) and 6419 GB exclusions NBONDS: found 383122 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7994.573 grad(E)=15.581 E(BOND)=154.424 E(ANGL)=337.269 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1153.855 E(ELEC)=-10198.866 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8082.540 grad(E)=14.265 E(BOND)=159.306 E(ANGL)=344.220 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1145.046 E(ELEC)=-10289.856 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8203.238 grad(E)=13.784 E(BOND)=240.906 E(ANGL)=458.580 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1118.416 E(ELEC)=-10579.884 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8353.860 grad(E)=12.760 E(BOND)=356.426 E(ANGL)=387.557 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1097.161 E(ELEC)=-10753.749 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8415.900 grad(E)=13.034 E(BOND)=562.116 E(ANGL)=345.543 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1074.753 E(ELEC)=-10957.056 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8615.163 grad(E)=12.694 E(BOND)=596.857 E(ANGL)=347.440 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1073.133 E(ELEC)=-11191.336 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8750.780 grad(E)=14.177 E(BOND)=867.712 E(ANGL)=365.089 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1083.659 E(ELEC)=-11625.984 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9096.188 grad(E)=16.363 E(BOND)=744.226 E(ANGL)=413.997 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1119.305 E(ELEC)=-11932.460 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9096.489 grad(E)=16.590 E(BOND)=744.186 E(ANGL)=420.919 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1121.251 E(ELEC)=-11941.589 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9461.524 grad(E)=14.837 E(BOND)=722.897 E(ANGL)=413.586 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1165.495 E(ELEC)=-12322.246 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9463.013 grad(E)=14.543 E(BOND)=716.769 E(ANGL)=400.650 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1161.203 E(ELEC)=-12300.379 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9597.984 grad(E)=13.396 E(BOND)=501.339 E(ANGL)=380.964 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1152.435 E(ELEC)=-12191.467 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9604.627 grad(E)=12.791 E(BOND)=529.339 E(ANGL)=364.618 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1153.673 E(ELEC)=-12211.001 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9666.143 grad(E)=12.364 E(BOND)=450.863 E(ANGL)=348.787 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1151.199 E(ELEC)=-12175.737 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9684.332 grad(E)=12.710 E(BOND)=399.116 E(ANGL)=351.951 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1149.374 E(ELEC)=-12143.517 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9737.448 grad(E)=13.034 E(BOND)=337.897 E(ANGL)=428.118 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1136.693 E(ELEC)=-12198.900 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9741.428 grad(E)=12.618 E(BOND)=347.778 E(ANGL)=400.345 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1139.049 E(ELEC)=-12187.344 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9823.083 grad(E)=12.482 E(BOND)=308.202 E(ANGL)=397.706 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1134.533 E(ELEC)=-12222.268 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9917.239 grad(E)=13.469 E(BOND)=304.709 E(ANGL)=401.949 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1133.204 E(ELEC)=-12315.845 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10118.935 grad(E)=13.795 E(BOND)=426.249 E(ANGL)=379.517 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1117.760 E(ELEC)=-12601.205 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10123.006 grad(E)=14.219 E(BOND)=459.946 E(ANGL)=388.868 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1117.938 E(ELEC)=-12648.502 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 383639 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10190.467 grad(E)=14.065 E(BOND)=771.956 E(ANGL)=398.548 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1097.845 E(ELEC)=-13017.561 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10246.599 grad(E)=12.435 E(BOND)=609.142 E(ANGL)=352.305 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1102.828 E(ELEC)=-12869.618 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10284.236 grad(E)=12.243 E(BOND)=557.870 E(ANGL)=350.755 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1100.020 E(ELEC)=-12851.625 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10308.934 grad(E)=12.574 E(BOND)=501.561 E(ANGL)=356.453 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1095.800 E(ELEC)=-12821.492 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10356.103 grad(E)=13.129 E(BOND)=447.985 E(ANGL)=393.761 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1105.136 E(ELEC)=-12861.729 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10359.540 grad(E)=12.691 E(BOND)=456.207 E(ANGL)=376.092 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1102.844 E(ELEC)=-12853.427 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10429.978 grad(E)=12.723 E(BOND)=426.138 E(ANGL)=389.928 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1126.081 E(ELEC)=-12930.869 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10441.144 grad(E)=13.180 E(BOND)=426.594 E(ANGL)=408.943 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1144.697 E(ELEC)=-12980.123 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10493.752 grad(E)=12.906 E(BOND)=401.331 E(ANGL)=368.317 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1165.654 E(ELEC)=-12987.798 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10500.296 grad(E)=12.406 E(BOND)=404.467 E(ANGL)=362.447 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1159.898 E(ELEC)=-12985.852 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10539.155 grad(E)=12.250 E(BOND)=412.734 E(ANGL)=357.869 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1165.944 E(ELEC)=-13034.446 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10600.268 grad(E)=12.899 E(BOND)=495.669 E(ANGL)=373.952 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1196.902 E(ELEC)=-13225.534 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10629.724 grad(E)=13.884 E(BOND)=660.063 E(ANGL)=399.129 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1236.507 E(ELEC)=-13484.167 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10660.630 grad(E)=12.575 E(BOND)=572.908 E(ANGL)=365.530 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1216.675 E(ELEC)=-13374.487 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10729.381 grad(E)=12.310 E(BOND)=512.559 E(ANGL)=356.758 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1231.577 E(ELEC)=-13389.018 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-10772.405 grad(E)=12.741 E(BOND)=460.954 E(ANGL)=358.553 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1260.422 E(ELEC)=-13411.077 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 384207 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10836.654 grad(E)=13.488 E(BOND)=427.288 E(ANGL)=442.365 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1283.956 E(ELEC)=-13549.007 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-10853.015 grad(E)=12.534 E(BOND)=428.947 E(ANGL)=392.521 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1274.742 E(ELEC)=-13507.970 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-10907.355 grad(E)=12.282 E(BOND)=392.983 E(ANGL)=377.525 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1284.455 E(ELEC)=-13521.061 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- 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 4348 X-PLOR> vector do (refx=x) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1634 atoms have been selected out of 4348 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4348 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4348 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4348 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4348 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4348 SELRPN: 0 atoms have been selected out of 4348 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13044 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9121 exclusions, 2702 interactions(1-4) and 6419 GB exclusions NBONDS: found 384212 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 =-10907.355 grad(E)=12.282 E(BOND)=392.983 E(ANGL)=377.525 | | E(DIHE)=495.127 E(IMPR)=45.360 E(VDW )=1284.455 E(ELEC)=-13521.061 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=16.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10919.464 grad(E)=11.940 E(BOND)=384.758 E(ANGL)=375.623 | | E(DIHE)=495.086 E(IMPR)=45.536 E(VDW )=1282.806 E(ELEC)=-13521.458 | | E(HARM)=0.001 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=16.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-11020.042 grad(E)=9.124 E(BOND)=324.450 E(ANGL)=359.706 | | E(DIHE)=494.713 E(IMPR)=40.177 E(VDW )=1268.337 E(ELEC)=-13525.025 | | E(HARM)=0.060 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=16.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11108.880 grad(E)=6.064 E(BOND)=280.394 E(ANGL)=340.000 | | E(DIHE)=494.160 E(IMPR)=41.943 E(VDW )=1247.975 E(ELEC)=-13530.328 | | E(HARM)=0.327 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=15.818 | | 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= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-11136.878 grad(E)=6.483 E(BOND)=289.229 E(ANGL)=325.538 | | E(DIHE)=493.630 E(IMPR)=43.819 E(VDW )=1229.660 E(ELEC)=-13535.407 | | E(HARM)=0.784 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=15.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11225.969 grad(E)=4.813 E(BOND)=280.787 E(ANGL)=293.651 | | E(DIHE)=492.696 E(IMPR)=61.070 E(VDW )=1190.953 E(ELEC)=-13560.389 | | E(HARM)=1.303 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=13.482 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 384341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0020 ----------------------- | Etotal =-10150.384 grad(E)=31.376 E(BOND)=1664.925 E(ANGL)=339.935 | | E(DIHE)=484.528 E(IMPR)=130.307 E(VDW )=982.059 E(ELEC)=-13783.727 | | E(HARM)=26.156 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-11292.335 grad(E)=6.881 E(BOND)=341.407 E(ANGL)=255.529 | | E(DIHE)=491.050 E(IMPR)=76.718 E(VDW )=1132.822 E(ELEC)=-13604.447 | | E(HARM)=3.316 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=10.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11459.498 grad(E)=6.354 E(BOND)=394.713 E(ANGL)=199.559 | | E(DIHE)=488.056 E(IMPR)=99.094 E(VDW )=1044.665 E(ELEC)=-13703.200 | | E(HARM)=10.007 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11459.544 grad(E)=6.241 E(BOND)=392.057 E(ANGL)=199.769 | | E(DIHE)=488.104 E(IMPR)=98.726 E(VDW )=1045.869 E(ELEC)=-13701.575 | | E(HARM)=9.851 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11568.912 grad(E)=6.342 E(BOND)=404.191 E(ANGL)=192.362 | | E(DIHE)=485.340 E(IMPR)=107.107 E(VDW )=978.858 E(ELEC)=-13763.376 | | E(HARM)=20.539 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-11573.736 grad(E)=5.202 E(BOND)=384.557 E(ANGL)=189.977 | | E(DIHE)=485.793 E(IMPR)=105.589 E(VDW )=988.779 E(ELEC)=-13752.920 | | E(HARM)=18.329 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11650.441 grad(E)=5.025 E(BOND)=353.409 E(ANGL)=186.665 | | E(DIHE)=484.034 E(IMPR)=104.381 E(VDW )=959.214 E(ELEC)=-13768.988 | | E(HARM)=25.173 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11650.852 grad(E)=5.327 E(BOND)=355.317 E(ANGL)=187.258 | | E(DIHE)=483.899 E(IMPR)=104.372 E(VDW )=957.079 E(ELEC)=-13770.239 | | E(HARM)=25.802 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=4.688 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-11724.525 grad(E)=4.764 E(BOND)=318.063 E(ANGL)=185.763 | | E(DIHE)=481.954 E(IMPR)=104.993 E(VDW )=931.879 E(ELEC)=-13786.771 | | E(HARM)=34.414 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=4.406 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11724.678 grad(E)=4.550 E(BOND)=316.918 E(ANGL)=185.427 | | E(DIHE)=482.035 E(IMPR)=104.914 E(VDW )=932.899 E(ELEC)=-13786.058 | | E(HARM)=33.993 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-11789.698 grad(E)=3.262 E(BOND)=288.354 E(ANGL)=185.549 | | E(DIHE)=480.326 E(IMPR)=104.106 E(VDW )=912.181 E(ELEC)=-13809.065 | | E(HARM)=43.986 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-11792.401 grad(E)=3.905 E(BOND)=291.213 E(ANGL)=187.764 | | E(DIHE)=479.925 E(IMPR)=104.332 E(VDW )=907.480 E(ELEC)=-13814.775 | | E(HARM)=46.832 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=4.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11851.875 grad(E)=3.220 E(BOND)=275.464 E(ANGL)=185.734 | | E(DIHE)=478.370 E(IMPR)=107.175 E(VDW )=891.648 E(ELEC)=-13853.078 | | E(HARM)=57.943 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-11854.391 grad(E)=3.893 E(BOND)=280.439 E(ANGL)=187.572 | | E(DIHE)=477.991 E(IMPR)=108.230 E(VDW )=888.048 E(ELEC)=-13862.721 | | E(HARM)=61.088 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=4.660 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11911.320 grad(E)=3.971 E(BOND)=305.986 E(ANGL)=189.449 | | E(DIHE)=476.151 E(IMPR)=108.917 E(VDW )=870.619 E(ELEC)=-13945.423 | | E(HARM)=77.963 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11911.657 grad(E)=3.678 E(BOND)=300.881 E(ANGL)=188.581 | | E(DIHE)=476.278 E(IMPR)=108.782 E(VDW )=871.719 E(ELEC)=-13939.525 | | E(HARM)=76.639 E(CDIH)=0.238 E(NCS )=0.000 E(NOE )=4.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11963.800 grad(E)=3.259 E(BOND)=331.898 E(ANGL)=182.608 | | E(DIHE)=474.730 E(IMPR)=107.475 E(VDW )=864.746 E(ELEC)=-14019.365 | | E(HARM)=88.573 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11963.810 grad(E)=3.305 E(BOND)=332.870 E(ANGL)=182.657 | | E(DIHE)=474.708 E(IMPR)=107.465 E(VDW )=864.667 E(ELEC)=-14020.479 | | E(HARM)=88.756 E(CDIH)=0.327 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12011.103 grad(E)=3.159 E(BOND)=349.553 E(ANGL)=175.029 | | E(DIHE)=473.059 E(IMPR)=105.086 E(VDW )=862.000 E(ELEC)=-14082.788 | | E(HARM)=100.250 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=6.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12011.903 grad(E)=3.595 E(BOND)=356.671 E(ANGL)=174.977 | | E(DIHE)=472.816 E(IMPR)=104.813 E(VDW )=861.772 E(ELEC)=-14092.035 | | E(HARM)=102.123 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=6.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12062.075 grad(E)=3.311 E(BOND)=357.548 E(ANGL)=171.627 | | E(DIHE)=471.057 E(IMPR)=101.213 E(VDW )=863.387 E(ELEC)=-14153.568 | | E(HARM)=118.319 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=7.561 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12062.174 grad(E)=3.460 E(BOND)=359.200 E(ANGL)=171.906 | | E(DIHE)=470.979 E(IMPR)=101.080 E(VDW )=863.531 E(ELEC)=-14156.440 | | E(HARM)=119.147 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=7.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12116.149 grad(E)=3.073 E(BOND)=333.793 E(ANGL)=168.266 | | E(DIHE)=469.903 E(IMPR)=97.435 E(VDW )=867.151 E(ELEC)=-14196.276 | | E(HARM)=134.739 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-12117.382 grad(E)=3.562 E(BOND)=335.196 E(ANGL)=169.222 | | E(DIHE)=469.738 E(IMPR)=96.964 E(VDW )=868.070 E(ELEC)=-14203.315 | | E(HARM)=137.768 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=8.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-12147.686 grad(E)=4.498 E(BOND)=323.219 E(ANGL)=176.917 | | E(DIHE)=467.970 E(IMPR)=91.589 E(VDW )=876.441 E(ELEC)=-14250.598 | | E(HARM)=157.538 E(CDIH)=0.305 E(NCS )=0.000 E(NOE )=8.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-12155.534 grad(E)=2.897 E(BOND)=314.039 E(ANGL)=171.454 | | E(DIHE)=468.494 E(IMPR)=92.991 E(VDW )=873.403 E(ELEC)=-14235.824 | | E(HARM)=150.940 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=8.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12186.067 grad(E)=2.329 E(BOND)=301.548 E(ANGL)=170.808 | | E(DIHE)=467.762 E(IMPR)=91.792 E(VDW )=877.461 E(ELEC)=-14265.806 | | E(HARM)=161.282 E(CDIH)=0.245 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12187.890 grad(E)=2.893 E(BOND)=303.732 E(ANGL)=171.718 | | E(DIHE)=467.539 E(IMPR)=91.496 E(VDW )=878.898 E(ELEC)=-14275.158 | | E(HARM)=164.701 E(CDIH)=0.267 E(NCS )=0.000 E(NOE )=8.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12224.220 grad(E)=2.736 E(BOND)=303.224 E(ANGL)=170.916 | | E(DIHE)=466.691 E(IMPR)=88.834 E(VDW )=884.418 E(ELEC)=-14327.883 | | E(HARM)=180.513 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12224.814 grad(E)=3.101 E(BOND)=306.468 E(ANGL)=171.755 | | E(DIHE)=466.570 E(IMPR)=88.520 E(VDW )=885.368 E(ELEC)=-14335.577 | | E(HARM)=182.973 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12262.606 grad(E)=2.882 E(BOND)=321.727 E(ANGL)=175.541 | | E(DIHE)=464.917 E(IMPR)=86.667 E(VDW )=893.190 E(ELEC)=-14413.677 | | E(HARM)=200.427 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12262.631 grad(E)=2.957 E(BOND)=322.834 E(ANGL)=175.829 | | E(DIHE)=464.875 E(IMPR)=86.630 E(VDW )=893.429 E(ELEC)=-14415.756 | | E(HARM)=200.924 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12292.435 grad(E)=2.984 E(BOND)=343.751 E(ANGL)=182.054 | | E(DIHE)=463.477 E(IMPR)=84.283 E(VDW )=902.437 E(ELEC)=-14493.741 | | E(HARM)=217.478 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=7.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12292.938 grad(E)=2.620 E(BOND)=338.423 E(ANGL)=180.662 | | E(DIHE)=463.633 E(IMPR)=84.509 E(VDW )=901.309 E(ELEC)=-14484.814 | | E(HARM)=215.470 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13044 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12508.408 grad(E)=2.646 E(BOND)=338.423 E(ANGL)=180.662 | | E(DIHE)=463.633 E(IMPR)=84.509 E(VDW )=901.309 E(ELEC)=-14484.814 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12516.755 grad(E)=1.893 E(BOND)=331.042 E(ANGL)=178.460 | | E(DIHE)=463.587 E(IMPR)=84.668 E(VDW )=901.320 E(ELEC)=-14483.703 | | E(HARM)=0.007 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12523.532 grad(E)=2.021 E(BOND)=325.068 E(ANGL)=175.021 | | E(DIHE)=463.496 E(IMPR)=84.998 E(VDW )=901.367 E(ELEC)=-14481.451 | | E(HARM)=0.065 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=7.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12536.768 grad(E)=1.488 E(BOND)=317.396 E(ANGL)=171.138 | | E(DIHE)=463.336 E(IMPR)=85.092 E(VDW )=901.149 E(ELEC)=-14482.660 | | E(HARM)=0.159 E(CDIH)=0.259 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-12541.162 grad(E)=2.178 E(BOND)=316.545 E(ANGL)=168.814 | | E(DIHE)=463.181 E(IMPR)=85.241 E(VDW )=901.015 E(ELEC)=-14483.866 | | E(HARM)=0.347 E(CDIH)=0.202 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12560.893 grad(E)=2.062 E(BOND)=311.325 E(ANGL)=164.892 | | E(DIHE)=462.622 E(IMPR)=86.446 E(VDW )=900.247 E(ELEC)=-14495.074 | | E(HARM)=1.056 E(CDIH)=0.393 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12561.166 grad(E)=2.316 E(BOND)=312.234 E(ANGL)=164.950 | | E(DIHE)=462.550 E(IMPR)=86.635 E(VDW )=900.181 E(ELEC)=-14496.552 | | E(HARM)=1.191 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=7.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12584.258 grad(E)=2.033 E(BOND)=308.708 E(ANGL)=164.970 | | E(DIHE)=462.027 E(IMPR)=87.919 E(VDW )=900.259 E(ELEC)=-14518.563 | | E(HARM)=2.760 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=7.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12584.841 grad(E)=2.373 E(BOND)=310.520 E(ANGL)=165.952 | | E(DIHE)=461.932 E(IMPR)=88.212 E(VDW )=900.353 E(ELEC)=-14522.662 | | E(HARM)=3.150 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=7.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12608.641 grad(E)=2.645 E(BOND)=320.528 E(ANGL)=173.556 | | E(DIHE)=461.247 E(IMPR)=90.027 E(VDW )=903.396 E(ELEC)=-14572.103 | | E(HARM)=6.355 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=7.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12608.642 grad(E)=2.660 E(BOND)=320.682 E(ANGL)=173.625 | | E(DIHE)=461.244 E(IMPR)=90.039 E(VDW )=903.416 E(ELEC)=-14572.386 | | E(HARM)=6.377 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=7.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 384864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12635.439 grad(E)=2.183 E(BOND)=331.328 E(ANGL)=179.831 | | E(DIHE)=460.357 E(IMPR)=91.777 E(VDW )=908.342 E(ELEC)=-14626.307 | | E(HARM)=11.019 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=7.867 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12635.880 grad(E)=2.470 E(BOND)=335.389 E(ANGL)=181.326 | | E(DIHE)=460.232 E(IMPR)=92.072 E(VDW )=909.146 E(ELEC)=-14634.148 | | E(HARM)=11.825 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=7.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-12661.317 grad(E)=2.391 E(BOND)=341.247 E(ANGL)=183.649 | | E(DIHE)=459.675 E(IMPR)=93.223 E(VDW )=915.307 E(ELEC)=-14680.984 | | E(HARM)=18.156 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=7.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12661.497 grad(E)=2.602 E(BOND)=343.390 E(ANGL)=184.262 | | E(DIHE)=459.626 E(IMPR)=93.344 E(VDW )=915.918 E(ELEC)=-14685.298 | | E(HARM)=18.825 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=7.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12689.805 grad(E)=2.672 E(BOND)=347.557 E(ANGL)=190.465 | | E(DIHE)=458.936 E(IMPR)=93.860 E(VDW )=925.390 E(ELEC)=-14741.873 | | E(HARM)=27.765 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=7.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12690.112 grad(E)=2.959 E(BOND)=350.139 E(ANGL)=191.790 | | E(DIHE)=458.858 E(IMPR)=93.940 E(VDW )=926.558 E(ELEC)=-14748.461 | | E(HARM)=28.947 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=7.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12723.063 grad(E)=2.412 E(BOND)=339.183 E(ANGL)=197.068 | | E(DIHE)=457.738 E(IMPR)=94.058 E(VDW )=938.258 E(ELEC)=-14798.481 | | E(HARM)=41.435 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=7.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-12723.808 grad(E)=2.771 E(BOND)=340.726 E(ANGL)=199.083 | | E(DIHE)=457.547 E(IMPR)=94.115 E(VDW )=940.432 E(ELEC)=-14807.319 | | E(HARM)=43.918 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12754.212 grad(E)=2.847 E(BOND)=328.055 E(ANGL)=198.216 | | E(DIHE)=456.453 E(IMPR)=93.090 E(VDW )=954.063 E(ELEC)=-14850.719 | | E(HARM)=59.013 E(CDIH)=0.327 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(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 =-12754.257 grad(E)=2.957 E(BOND)=328.441 E(ANGL)=198.368 | | E(DIHE)=456.410 E(IMPR)=93.058 E(VDW )=954.635 E(ELEC)=-14852.475 | | E(HARM)=59.679 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=7.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12788.178 grad(E)=2.554 E(BOND)=328.172 E(ANGL)=198.639 | | E(DIHE)=455.084 E(IMPR)=91.392 E(VDW )=970.303 E(ELEC)=-14917.403 | | E(HARM)=77.642 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=7.598 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-12788.592 grad(E)=2.836 E(BOND)=330.845 E(ANGL)=199.357 | | E(DIHE)=454.924 E(IMPR)=91.232 E(VDW )=972.341 E(ELEC)=-14925.490 | | E(HARM)=80.080 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=7.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12825.193 grad(E)=2.556 E(BOND)=331.367 E(ANGL)=191.334 | | E(DIHE)=453.594 E(IMPR)=89.758 E(VDW )=989.113 E(ELEC)=-14990.630 | | E(HARM)=101.173 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12826.183 grad(E)=2.998 E(BOND)=335.721 E(ANGL)=190.963 | | E(DIHE)=453.345 E(IMPR)=89.565 E(VDW )=992.546 E(ELEC)=-15003.356 | | E(HARM)=105.654 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=8.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 385415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12853.464 grad(E)=3.375 E(BOND)=350.165 E(ANGL)=183.503 | | E(DIHE)=451.988 E(IMPR)=89.111 E(VDW )=1016.426 E(ELEC)=-15088.959 | | E(HARM)=134.453 E(CDIH)=0.830 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12855.734 grad(E)=2.557 E(BOND)=341.106 E(ANGL)=183.684 | | E(DIHE)=452.275 E(IMPR)=89.094 E(VDW )=1011.035 E(ELEC)=-15070.281 | | E(HARM)=127.790 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=8.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12877.951 grad(E)=2.197 E(BOND)=350.451 E(ANGL)=183.444 | | E(DIHE)=451.202 E(IMPR)=88.248 E(VDW )=1023.105 E(ELEC)=-15128.467 | | E(HARM)=144.206 E(CDIH)=0.665 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12877.976 grad(E)=2.271 E(BOND)=351.339 E(ANGL)=183.561 | | E(DIHE)=451.165 E(IMPR)=88.224 E(VDW )=1023.537 E(ELEC)=-15130.488 | | E(HARM)=144.802 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=9.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12897.764 grad(E)=2.053 E(BOND)=354.217 E(ANGL)=180.053 | | E(DIHE)=450.215 E(IMPR)=87.007 E(VDW )=1032.501 E(ELEC)=-15169.602 | | E(HARM)=157.813 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=9.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12898.088 grad(E)=2.328 E(BOND)=356.589 E(ANGL)=179.944 | | E(DIHE)=450.080 E(IMPR)=86.856 E(VDW )=1033.851 E(ELEC)=-15175.298 | | E(HARM)=159.788 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12920.441 grad(E)=2.093 E(BOND)=352.182 E(ANGL)=177.945 | | E(DIHE)=449.425 E(IMPR)=84.775 E(VDW )=1044.368 E(ELEC)=-15214.563 | | E(HARM)=174.332 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=10.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12920.721 grad(E)=2.333 E(BOND)=353.390 E(ANGL)=178.194 | | E(DIHE)=449.345 E(IMPR)=84.559 E(VDW )=1045.747 E(ELEC)=-15219.494 | | E(HARM)=176.249 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=10.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12937.948 grad(E)=2.608 E(BOND)=351.374 E(ANGL)=185.852 | | E(DIHE)=448.252 E(IMPR)=83.456 E(VDW )=1056.059 E(ELEC)=-15267.616 | | E(HARM)=192.590 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=11.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12939.003 grad(E)=2.059 E(BOND)=348.426 E(ANGL)=183.662 | | E(DIHE)=448.458 E(IMPR)=83.600 E(VDW )=1053.965 E(ELEC)=-15258.274 | | E(HARM)=189.285 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=10.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12956.916 grad(E)=1.828 E(BOND)=339.790 E(ANGL)=185.987 | | E(DIHE)=447.465 E(IMPR)=83.162 E(VDW )=1058.220 E(ELEC)=-15281.898 | | E(HARM)=198.950 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=10.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-12958.183 grad(E)=2.351 E(BOND)=340.452 E(ANGL)=187.614 | | E(DIHE)=447.130 E(IMPR)=83.092 E(VDW )=1059.834 E(ELEC)=-15290.106 | | E(HARM)=202.471 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=10.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12977.803 grad(E)=2.081 E(BOND)=337.752 E(ANGL)=193.934 | | E(DIHE)=446.066 E(IMPR)=83.680 E(VDW )=1063.747 E(ELEC)=-15328.690 | | E(HARM)=214.943 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=10.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12977.812 grad(E)=2.125 E(BOND)=337.991 E(ANGL)=194.154 | | E(DIHE)=446.043 E(IMPR)=83.698 E(VDW )=1063.844 E(ELEC)=-15329.536 | | E(HARM)=215.230 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=10.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12994.826 grad(E)=1.814 E(BOND)=343.930 E(ANGL)=198.871 | | E(DIHE)=444.953 E(IMPR)=84.322 E(VDW )=1065.636 E(ELEC)=-15367.766 | | E(HARM)=224.935 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=9.595 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4348 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4348 atoms have been selected out of 4348 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1634 atoms have been selected out of 4348 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.56029 16.80701 -3.98072 velocity [A/ps] : -0.01283 0.00331 -0.00661 ang. mom. [amu A/ps] : -53446.26692 43761.48859 30111.78908 kin. ener. [Kcal/mol] : 0.05695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.56029 16.80701 -3.98072 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)=-11946.969 E(kin)=1272.793 temperature=98.206 | | Etotal =-13219.762 grad(E)=1.928 E(BOND)=343.930 E(ANGL)=198.871 | | E(DIHE)=444.953 E(IMPR)=84.322 E(VDW )=1065.636 E(ELEC)=-15367.766 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=9.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10735.860 E(kin)=1140.898 temperature=88.029 | | Etotal =-11876.758 grad(E)=16.162 E(BOND)=749.757 E(ANGL)=432.185 | | E(DIHE)=443.719 E(IMPR)=89.885 E(VDW )=1006.260 E(ELEC)=-15022.490 | | E(HARM)=411.028 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=11.782 | | 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)=-11195.177 E(kin)=1101.262 temperature=84.971 | | Etotal =-12296.439 grad(E)=13.011 E(BOND)=575.291 E(ANGL)=355.888 | | E(DIHE)=443.398 E(IMPR)=88.789 E(VDW )=1060.795 E(ELEC)=-15159.591 | | E(HARM)=326.474 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=11.269 | | 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 50 steps ----------------------- | E(kin)+E(total)=388.890 E(kin)=134.508 temperature=10.378 | | Etotal =321.995 grad(E)=2.436 E(BOND)=71.577 E(ANGL)=59.795 | | E(DIHE)=1.606 E(IMPR)=2.670 E(VDW )=30.990 E(ELEC)=128.475 | | E(HARM)=147.993 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=0.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10920.548 E(kin)=1306.733 temperature=100.825 | | Etotal =-12227.281 grad(E)=15.152 E(BOND)=586.157 E(ANGL)=441.673 | | E(DIHE)=438.581 E(IMPR)=100.006 E(VDW )=1163.125 E(ELEC)=-15369.264 | | E(HARM)=397.007 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=14.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10811.841 E(kin)=1332.808 temperature=102.836 | | Etotal =-12144.648 grad(E)=14.149 E(BOND)=605.417 E(ANGL)=397.123 | | E(DIHE)=440.850 E(IMPR)=96.275 E(VDW )=1079.244 E(ELEC)=-15202.110 | | E(HARM)=424.716 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=12.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.885 E(kin)=100.320 temperature=7.740 | | Etotal =116.443 grad(E)=1.876 E(BOND)=71.945 E(ANGL)=51.775 | | E(DIHE)=1.703 E(IMPR)=4.298 E(VDW )=50.942 E(ELEC)=123.914 | | E(HARM)=25.093 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11003.509 E(kin)=1217.035 temperature=93.904 | | Etotal =-12220.543 grad(E)=13.580 E(BOND)=590.354 E(ANGL)=376.505 | | E(DIHE)=442.124 E(IMPR)=92.532 E(VDW )=1070.019 E(ELEC)=-15180.851 | | E(HARM)=375.595 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=11.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=338.129 E(kin)=165.776 temperature=12.791 | | Etotal =253.732 grad(E)=2.247 E(BOND)=73.325 E(ANGL)=59.608 | | E(DIHE)=2.089 E(IMPR)=5.178 E(VDW )=43.160 E(ELEC)=127.993 | | E(HARM)=116.956 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10916.131 E(kin)=1362.628 temperature=105.137 | | Etotal =-12278.759 grad(E)=12.663 E(BOND)=554.144 E(ANGL)=363.081 | | E(DIHE)=443.564 E(IMPR)=97.810 E(VDW )=1045.370 E(ELEC)=-15213.368 | | E(HARM)=414.788 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=14.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10923.623 E(kin)=1297.155 temperature=100.086 | | Etotal =-12220.778 grad(E)=13.755 E(BOND)=591.257 E(ANGL)=391.156 | | E(DIHE)=442.114 E(IMPR)=99.841 E(VDW )=1102.894 E(ELEC)=-15262.287 | | E(HARM)=398.864 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=14.019 | | 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)=12.988 E(kin)=80.306 temperature=6.196 | | Etotal =77.438 grad(E)=1.459 E(BOND)=58.926 E(ANGL)=37.053 | | E(DIHE)=2.420 E(IMPR)=1.545 E(VDW )=33.947 E(ELEC)=38.771 | | E(HARM)=9.266 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10976.880 E(kin)=1243.742 temperature=95.964 | | Etotal =-12220.622 grad(E)=13.638 E(BOND)=590.655 E(ANGL)=381.389 | | E(DIHE)=442.121 E(IMPR)=94.968 E(VDW )=1080.977 E(ELEC)=-15207.996 | | E(HARM)=383.351 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=12.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=278.739 E(kin)=147.977 temperature=11.418 | | Etotal =211.940 grad(E)=2.021 E(BOND)=68.862 E(ANGL)=53.610 | | E(DIHE)=2.205 E(IMPR)=5.527 E(VDW )=43.199 E(ELEC)=113.562 | | E(HARM)=96.270 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10975.076 E(kin)=1235.273 temperature=95.311 | | Etotal =-12210.350 grad(E)=14.228 E(BOND)=613.367 E(ANGL)=382.047 | | E(DIHE)=445.843 E(IMPR)=88.643 E(VDW )=1091.300 E(ELEC)=-15235.955 | | E(HARM)=392.246 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=11.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10953.350 E(kin)=1304.562 temperature=100.657 | | Etotal =-12257.912 grad(E)=13.729 E(BOND)=579.106 E(ANGL)=381.962 | | E(DIHE)=446.126 E(IMPR)=94.187 E(VDW )=1060.861 E(ELEC)=-15229.166 | | E(HARM)=394.810 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=12.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.776 E(kin)=57.884 temperature=4.466 | | Etotal =55.060 grad(E)=0.900 E(BOND)=52.065 E(ANGL)=25.305 | | E(DIHE)=0.762 E(IMPR)=2.708 E(VDW )=24.757 E(ELEC)=26.014 | | E(HARM)=9.779 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=1.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10970.998 E(kin)=1258.947 temperature=97.138 | | Etotal =-12229.944 grad(E)=13.661 E(BOND)=587.768 E(ANGL)=381.532 | | E(DIHE)=443.122 E(IMPR)=94.773 E(VDW )=1075.948 E(ELEC)=-15213.289 | | E(HARM)=386.216 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=12.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.739 E(kin)=133.993 temperature=10.339 | | Etotal =186.300 grad(E)=1.807 E(BOND)=65.263 E(ANGL)=48.122 | | E(DIHE)=2.607 E(IMPR)=4.986 E(VDW )=40.358 E(ELEC)=99.627 | | E(HARM)=83.663 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.56017 16.80440 -3.97939 velocity [A/ps] : 0.01290 -0.03040 0.00288 ang. mom. [amu A/ps] : 120485.01796 -36632.28571 111190.93504 kin. ener. [Kcal/mol] : 0.28550 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: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1634 atoms have been selected out of 4348 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.56017 16.80440 -3.97939 velocity [A/ps] : -0.01421 0.05910 -0.01052 ang. mom. [amu A/ps] : 70249.86663 -93111.34357 258634.14435 kin. ener. [Kcal/mol] : 0.98864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.56017 16.80440 -3.97939 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)=-9971.227 E(kin)=2631.369 temperature=203.031 | | Etotal =-12602.596 grad(E)=13.962 E(BOND)=613.367 E(ANGL)=382.047 | | E(DIHE)=445.843 E(IMPR)=88.643 E(VDW )=1091.300 E(ELEC)=-15235.955 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=11.442 | | 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 386320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8317.294 E(kin)=2385.417 temperature=184.053 | | Etotal =-10702.711 grad(E)=23.221 E(BOND)=1159.289 E(ANGL)=689.866 | | E(DIHE)=440.613 E(IMPR)=106.694 E(VDW )=1046.323 E(ELEC)=-14941.122 | | E(HARM)=768.111 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=22.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8963.283 E(kin)=2320.167 temperature=179.019 | | Etotal =-11283.450 grad(E)=20.603 E(BOND)=943.779 E(ANGL)=598.222 | | E(DIHE)=445.332 E(IMPR)=95.440 E(VDW )=1094.272 E(ELEC)=-15094.008 | | E(HARM)=613.970 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=17.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=542.528 E(kin)=168.516 temperature=13.002 | | Etotal =457.119 grad(E)=1.894 E(BOND)=94.792 E(ANGL)=72.219 | | E(DIHE)=2.387 E(IMPR)=3.839 E(VDW )=41.811 E(ELEC)=121.751 | | E(HARM)=264.436 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8293.168 E(kin)=2594.400 temperature=200.178 | | Etotal =-10887.568 grad(E)=22.828 E(BOND)=996.865 E(ANGL)=742.654 | | E(DIHE)=439.062 E(IMPR)=97.165 E(VDW )=1187.428 E(ELEC)=-15130.964 | | E(HARM)=759.227 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=16.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8279.515 E(kin)=2594.790 temperature=200.208 | | Etotal =-10874.305 grad(E)=22.088 E(BOND)=1026.285 E(ANGL)=672.433 | | E(DIHE)=438.263 E(IMPR)=103.516 E(VDW )=1109.739 E(ELEC)=-15000.271 | | E(HARM)=755.281 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=18.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.926 E(kin)=104.979 temperature=8.100 | | Etotal =102.259 grad(E)=1.260 E(BOND)=76.586 E(ANGL)=53.989 | | E(DIHE)=2.360 E(IMPR)=5.061 E(VDW )=42.685 E(ELEC)=76.154 | | E(HARM)=22.028 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8621.399 E(kin)=2457.479 temperature=189.614 | | Etotal =-11078.877 grad(E)=21.345 E(BOND)=985.032 E(ANGL)=635.328 | | E(DIHE)=441.798 E(IMPR)=99.478 E(VDW )=1102.006 E(ELEC)=-15047.140 | | E(HARM)=684.626 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=18.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=514.035 E(kin)=196.376 temperature=15.152 | | Etotal =389.303 grad(E)=1.772 E(BOND)=95.537 E(ANGL)=73.770 | | E(DIHE)=4.258 E(IMPR)=6.040 E(VDW )=42.952 E(ELEC)=111.839 | | E(HARM)=200.494 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8325.538 E(kin)=2639.059 temperature=203.624 | | Etotal =-10964.598 grad(E)=21.528 E(BOND)=997.480 E(ANGL)=628.629 | | E(DIHE)=437.625 E(IMPR)=96.391 E(VDW )=1085.430 E(ELEC)=-14952.552 | | E(HARM)=727.808 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=12.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8331.279 E(kin)=2597.856 temperature=200.445 | | Etotal =-10929.135 grad(E)=21.933 E(BOND)=1011.872 E(ANGL)=653.847 | | E(DIHE)=434.579 E(IMPR)=96.417 E(VDW )=1088.317 E(ELEC)=-14946.978 | | E(HARM)=712.463 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=17.897 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.892 E(kin)=83.745 temperature=6.462 | | Etotal =82.403 grad(E)=0.856 E(BOND)=66.747 E(ANGL)=38.848 | | E(DIHE)=1.984 E(IMPR)=1.316 E(VDW )=45.218 E(ELEC)=62.233 | | E(HARM)=19.341 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8524.692 E(kin)=2504.271 temperature=193.224 | | Etotal =-11028.963 grad(E)=21.541 E(BOND)=993.979 E(ANGL)=641.501 | | E(DIHE)=439.391 E(IMPR)=98.458 E(VDW )=1097.443 E(ELEC)=-15013.752 | | E(HARM)=693.905 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=18.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=441.722 E(kin)=180.072 temperature=13.894 | | Etotal =329.066 grad(E)=1.554 E(BOND)=87.920 E(ANGL)=64.864 | | E(DIHE)=4.998 E(IMPR)=5.194 E(VDW )=44.194 E(ELEC)=108.899 | | E(HARM)=164.607 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=2.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8467.179 E(kin)=2634.883 temperature=203.302 | | Etotal =-11102.062 grad(E)=20.880 E(BOND)=958.880 E(ANGL)=624.215 | | E(DIHE)=444.669 E(IMPR)=95.629 E(VDW )=1120.580 E(ELEC)=-15029.969 | | E(HARM)=663.717 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=18.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8420.918 E(kin)=2615.901 temperature=201.837 | | Etotal =-11036.819 grad(E)=21.708 E(BOND)=1003.286 E(ANGL)=643.467 | | E(DIHE)=440.035 E(IMPR)=100.664 E(VDW )=1111.186 E(ELEC)=-15043.681 | | E(HARM)=688.570 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=17.337 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.061 E(kin)=63.714 temperature=4.916 | | Etotal =62.185 grad(E)=0.656 E(BOND)=63.465 E(ANGL)=25.540 | | E(DIHE)=2.035 E(IMPR)=2.752 E(VDW )=31.187 E(ELEC)=58.445 | | E(HARM)=14.089 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=1.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8498.749 E(kin)=2532.179 temperature=195.377 | | Etotal =-11030.927 grad(E)=21.583 E(BOND)=996.305 E(ANGL)=641.992 | | E(DIHE)=439.552 E(IMPR)=99.009 E(VDW )=1100.879 E(ELEC)=-15021.235 | | E(HARM)=692.571 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=17.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=385.643 E(kin)=166.345 temperature=12.835 | | Etotal =286.691 grad(E)=1.387 E(BOND)=82.587 E(ANGL)=57.613 | | E(DIHE)=4.455 E(IMPR)=4.800 E(VDW )=41.754 E(ELEC)=99.580 | | E(HARM)=142.747 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55668 16.80441 -3.98083 velocity [A/ps] : -0.00369 0.04358 0.01281 ang. mom. [amu A/ps] : -50286.79467 226678.17922 -14371.37503 kin. ener. [Kcal/mol] : 0.53964 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: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1634 atoms have been selected out of 4348 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55668 16.80441 -3.98083 velocity [A/ps] : 0.03533 -0.04773 0.02697 ang. mom. [amu A/ps] : 202172.93215-197325.83999-317869.37063 kin. ener. [Kcal/mol] : 1.10493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55668 16.80441 -3.98083 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)=-7873.670 E(kin)=3892.108 temperature=300.306 | | Etotal =-11765.779 grad(E)=20.542 E(BOND)=958.880 E(ANGL)=624.215 | | E(DIHE)=444.669 E(IMPR)=95.629 E(VDW )=1120.580 E(ELEC)=-15029.969 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=18.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5663.485 E(kin)=3699.409 temperature=285.438 | | Etotal =-9362.894 grad(E)=28.643 E(BOND)=1581.541 E(ANGL)=956.049 | | E(DIHE)=439.928 E(IMPR)=105.009 E(VDW )=996.554 E(ELEC)=-14579.507 | | E(HARM)=1113.780 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=21.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6591.160 E(kin)=3524.655 temperature=271.954 | | Etotal =-10115.815 grad(E)=26.241 E(BOND)=1319.466 E(ANGL)=856.318 | | E(DIHE)=442.387 E(IMPR)=104.441 E(VDW )=1081.059 E(ELEC)=-14826.995 | | E(HARM)=883.578 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=21.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=734.248 E(kin)=185.617 temperature=14.322 | | Etotal =646.700 grad(E)=1.750 E(BOND)=117.664 E(ANGL)=92.640 | | E(DIHE)=1.821 E(IMPR)=4.772 E(VDW )=58.066 E(ELEC)=170.833 | | E(HARM)=391.363 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=3.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5674.822 E(kin)=3930.770 temperature=303.289 | | Etotal =-9605.593 grad(E)=28.725 E(BOND)=1431.481 E(ANGL)=977.626 | | E(DIHE)=444.584 E(IMPR)=100.833 E(VDW )=1196.189 E(ELEC)=-14804.366 | | E(HARM)=1027.485 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=19.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5647.103 E(kin)=3897.182 temperature=300.698 | | Etotal =-9544.285 grad(E)=27.953 E(BOND)=1440.997 E(ANGL)=937.861 | | E(DIHE)=441.409 E(IMPR)=103.030 E(VDW )=1074.521 E(ELEC)=-14602.460 | | E(HARM)=1036.824 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=20.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.689 E(kin)=84.089 temperature=6.488 | | Etotal =83.630 grad(E)=0.866 E(BOND)=78.029 E(ANGL)=56.234 | | E(DIHE)=2.347 E(IMPR)=2.014 E(VDW )=67.472 E(ELEC)=112.008 | | E(HARM)=22.888 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6119.132 E(kin)=3710.918 temperature=286.326 | | Etotal =-9830.050 grad(E)=27.097 E(BOND)=1380.231 E(ANGL)=897.089 | | E(DIHE)=441.898 E(IMPR)=103.735 E(VDW )=1077.790 E(ELEC)=-14714.728 | | E(HARM)=960.201 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=21.240 | | E(COUP)=0.000 E(CARB)=0.000 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)=701.758 E(kin)=235.492 temperature=18.170 | | Etotal =542.466 grad(E)=1.624 E(BOND)=116.872 E(ANGL)=86.802 | | E(DIHE)=2.157 E(IMPR)=3.730 E(VDW )=63.030 E(ELEC)=182.945 | | E(HARM)=287.603 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5700.844 E(kin)=3863.724 temperature=298.116 | | Etotal =-9564.569 grad(E)=27.844 E(BOND)=1419.281 E(ANGL)=902.344 | | E(DIHE)=448.936 E(IMPR)=100.527 E(VDW )=1080.969 E(ELEC)=-14608.961 | | E(HARM)=1068.031 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=21.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5728.087 E(kin)=3889.532 temperature=300.108 | | Etotal =-9617.620 grad(E)=27.756 E(BOND)=1423.207 E(ANGL)=934.728 | | E(DIHE)=444.366 E(IMPR)=99.008 E(VDW )=1132.088 E(ELEC)=-14696.079 | | E(HARM)=1020.596 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=22.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.209 E(kin)=78.720 temperature=6.074 | | Etotal =79.031 grad(E)=0.826 E(BOND)=66.486 E(ANGL)=44.806 | | E(DIHE)=2.380 E(IMPR)=2.390 E(VDW )=36.653 E(ELEC)=47.700 | | E(HARM)=26.835 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5988.783 E(kin)=3770.456 temperature=290.920 | | Etotal =-9759.240 grad(E)=27.317 E(BOND)=1394.557 E(ANGL)=909.635 | | E(DIHE)=442.721 E(IMPR)=102.160 E(VDW )=1095.889 E(ELEC)=-14708.511 | | E(HARM)=980.333 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=21.546 | | 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 150 steps ----------------------- | E(kin)+E(total)=602.043 E(kin)=214.770 temperature=16.571 | | Etotal =456.387 grad(E)=1.443 E(BOND)=104.833 E(ANGL)=77.505 | | E(DIHE)=2.518 E(IMPR)=4.018 E(VDW )=61.249 E(ELEC)=152.145 | | E(HARM)=237.053 E(CDIH)=1.291 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 386558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5800.795 E(kin)=4002.603 temperature=308.832 | | Etotal =-9803.399 grad(E)=26.792 E(BOND)=1343.569 E(ANGL)=863.113 | | E(DIHE)=452.066 E(IMPR)=103.773 E(VDW )=1140.766 E(ELEC)=-14669.265 | | E(HARM)=933.319 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=26.829 | | 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)=-5733.855 E(kin)=3908.117 temperature=301.542 | | Etotal =-9641.972 grad(E)=27.766 E(BOND)=1421.321 E(ANGL)=923.157 | | E(DIHE)=450.915 E(IMPR)=108.397 E(VDW )=1085.532 E(ELEC)=-14670.855 | | E(HARM)=1015.578 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=21.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.858 E(kin)=52.369 temperature=4.041 | | Etotal =64.312 grad(E)=0.500 E(BOND)=64.442 E(ANGL)=34.508 | | E(DIHE)=1.259 E(IMPR)=4.160 E(VDW )=25.939 E(ELEC)=46.532 | | E(HARM)=52.029 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=2.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5925.051 E(kin)=3804.871 temperature=293.575 | | Etotal =-9729.923 grad(E)=27.429 E(BOND)=1401.248 E(ANGL)=913.016 | | E(DIHE)=444.769 E(IMPR)=103.719 E(VDW )=1093.300 E(ELEC)=-14699.097 | | E(HARM)=989.144 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=533.165 E(kin)=197.062 temperature=15.205 | | Etotal =399.787 grad(E)=1.289 E(BOND)=97.031 E(ANGL)=69.550 | | E(DIHE)=4.212 E(IMPR)=4.872 E(VDW )=54.790 E(ELEC)=134.790 | | E(HARM)=207.498 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55562 16.80145 -3.98028 velocity [A/ps] : -0.02518 0.00410 -0.03527 ang. mom. [amu A/ps] :-115843.86012-189049.23198 163984.17042 kin. ener. [Kcal/mol] : 0.49216 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: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1634 atoms have been selected out of 4348 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55562 16.80145 -3.98028 velocity [A/ps] : -0.02875 0.03494 0.01211 ang. mom. [amu A/ps] : -88779.65026-202559.24734 -56337.48839 kin. ener. [Kcal/mol] : 0.56994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55562 16.80145 -3.98028 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)=-5536.778 E(kin)=5199.939 temperature=401.216 | | Etotal =-10736.718 grad(E)=26.367 E(BOND)=1343.569 E(ANGL)=863.113 | | E(DIHE)=452.066 E(IMPR)=103.773 E(VDW )=1140.766 E(ELEC)=-14669.265 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=26.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2973.452 E(kin)=5021.984 temperature=387.485 | | Etotal =-7995.436 grad(E)=33.278 E(BOND)=1957.816 E(ANGL)=1232.672 | | E(DIHE)=440.490 E(IMPR)=129.926 E(VDW )=1003.718 E(ELEC)=-14243.056 | | E(HARM)=1457.989 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=22.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4096.911 E(kin)=4762.062 temperature=367.430 | | Etotal =-8858.973 grad(E)=31.180 E(BOND)=1729.495 E(ANGL)=1118.038 | | E(DIHE)=446.639 E(IMPR)=121.517 E(VDW )=1059.688 E(ELEC)=-14476.630 | | E(HARM)=1119.854 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=20.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=859.968 E(kin)=198.137 temperature=15.288 | | Etotal =778.797 grad(E)=1.663 E(BOND)=134.883 E(ANGL)=102.236 | | E(DIHE)=2.269 E(IMPR)=7.282 E(VDW )=62.483 E(ELEC)=138.407 | | E(HARM)=506.655 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3073.802 E(kin)=5175.985 temperature=399.367 | | Etotal =-8249.787 grad(E)=33.475 E(BOND)=1897.851 E(ANGL)=1267.419 | | E(DIHE)=442.448 E(IMPR)=109.420 E(VDW )=1168.267 E(ELEC)=-14483.482 | | E(HARM)=1320.053 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=24.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3001.256 E(kin)=5206.189 temperature=401.698 | | Etotal =-8207.445 grad(E)=32.951 E(BOND)=1886.909 E(ANGL)=1222.688 | | E(DIHE)=437.020 E(IMPR)=113.202 E(VDW )=1081.393 E(ELEC)=-14297.762 | | E(HARM)=1322.039 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=24.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.370 E(kin)=86.752 temperature=6.694 | | Etotal =93.389 grad(E)=0.752 E(BOND)=66.200 E(ANGL)=50.021 | | E(DIHE)=1.800 E(IMPR)=7.641 E(VDW )=47.632 E(ELEC)=77.180 | | E(HARM)=29.540 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=1.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3549.084 E(kin)=4984.125 temperature=384.564 | | Etotal =-8533.209 grad(E)=32.066 E(BOND)=1808.202 E(ANGL)=1170.363 | | E(DIHE)=441.830 E(IMPR)=117.359 E(VDW )=1070.541 E(ELEC)=-14387.196 | | E(HARM)=1220.947 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=22.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=818.848 E(kin)=269.637 temperature=20.805 | | Etotal =643.231 grad(E)=1.565 E(BOND)=132.222 E(ANGL)=95.995 | | E(DIHE)=5.227 E(IMPR)=8.543 E(VDW )=56.606 E(ELEC)=143.370 | | E(HARM)=372.834 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3133.991 E(kin)=5206.961 temperature=401.757 | | Etotal =-8340.952 grad(E)=32.904 E(BOND)=1879.924 E(ANGL)=1227.585 | | E(DIHE)=455.538 E(IMPR)=110.817 E(VDW )=1090.178 E(ELEC)=-14419.779 | | E(HARM)=1294.376 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=18.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3118.694 E(kin)=5193.612 temperature=400.727 | | Etotal =-8312.306 grad(E)=32.748 E(BOND)=1860.897 E(ANGL)=1207.565 | | E(DIHE)=450.896 E(IMPR)=109.251 E(VDW )=1119.291 E(ELEC)=-14396.382 | | E(HARM)=1306.412 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=26.537 | | 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)=18.424 E(kin)=63.515 temperature=4.901 | | Etotal =63.408 grad(E)=0.635 E(BOND)=51.702 E(ANGL)=41.587 | | E(DIHE)=4.485 E(IMPR)=2.682 E(VDW )=41.336 E(ELEC)=56.818 | | E(HARM)=10.984 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=4.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3405.621 E(kin)=5053.954 temperature=389.952 | | Etotal =-8459.575 grad(E)=32.293 E(BOND)=1825.767 E(ANGL)=1182.764 | | E(DIHE)=444.852 E(IMPR)=114.657 E(VDW )=1086.791 E(ELEC)=-14390.258 | | E(HARM)=1249.435 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=23.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=698.774 E(kin)=244.062 temperature=18.831 | | Etotal =536.670 grad(E)=1.368 E(BOND)=114.731 E(ANGL)=83.830 | | E(DIHE)=6.571 E(IMPR)=8.104 E(VDW )=56.867 E(ELEC)=121.648 | | E(HARM)=307.138 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3205.379 E(kin)=5238.941 temperature=404.225 | | Etotal =-8444.320 grad(E)=32.055 E(BOND)=1780.323 E(ANGL)=1197.010 | | E(DIHE)=457.565 E(IMPR)=131.523 E(VDW )=1119.131 E(ELEC)=-14391.460 | | E(HARM)=1242.047 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=18.844 | | 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)=-3172.298 E(kin)=5196.333 temperature=400.937 | | Etotal =-8368.631 grad(E)=32.628 E(BOND)=1847.771 E(ANGL)=1210.754 | | E(DIHE)=457.523 E(IMPR)=123.524 E(VDW )=1099.773 E(ELEC)=-14410.865 | | E(HARM)=1276.857 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=23.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.422 E(kin)=54.371 temperature=4.195 | | Etotal =55.057 grad(E)=0.537 E(BOND)=53.944 E(ANGL)=35.033 | | E(DIHE)=2.059 E(IMPR)=6.789 E(VDW )=7.304 E(ELEC)=34.407 | | E(HARM)=34.041 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3347.290 E(kin)=5089.549 temperature=392.698 | | Etotal =-8436.839 grad(E)=32.377 E(BOND)=1831.268 E(ANGL)=1189.761 | | E(DIHE)=448.020 E(IMPR)=116.873 E(VDW )=1090.036 E(ELEC)=-14395.410 | | E(HARM)=1256.291 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=23.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=613.580 E(kin)=221.844 temperature=17.117 | | Etotal =467.247 grad(E)=1.223 E(BOND)=103.396 E(ANGL)=75.659 | | E(DIHE)=7.972 E(IMPR)=8.690 E(VDW )=49.702 E(ELEC)=107.118 | | E(HARM)=266.798 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55480 16.79896 -3.97988 velocity [A/ps] : -0.00729 -0.02267 -0.01040 ang. mom. [amu A/ps] :-104649.31140 -42618.69016 105657.25513 kin. ener. [Kcal/mol] : 0.17544 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: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1634 atoms have been selected out of 4348 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55480 16.79896 -3.97988 velocity [A/ps] : -0.01638 0.07015 -0.04276 ang. mom. [amu A/ps] : -58277.18446 -38171.30150 127265.03908 kin. ener. [Kcal/mol] : 1.82328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55480 16.79896 -3.97988 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)=-3360.807 E(kin)=6325.559 temperature=488.066 | | Etotal =-9686.366 grad(E)=31.558 E(BOND)=1780.323 E(ANGL)=1197.010 | | E(DIHE)=457.565 E(IMPR)=131.523 E(VDW )=1119.131 E(ELEC)=-14391.460 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=18.844 | | 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 387523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-350.385 E(kin)=6371.478 temperature=491.609 | | Etotal =-6721.863 grad(E)=36.849 E(BOND)=2318.679 E(ANGL)=1500.841 | | E(DIHE)=444.891 E(IMPR)=130.198 E(VDW )=945.609 E(ELEC)=-13863.937 | | E(HARM)=1773.870 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=25.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1645.045 E(kin)=5986.802 temperature=461.928 | | Etotal =-7631.846 grad(E)=35.240 E(BOND)=2127.280 E(ANGL)=1374.553 | | E(DIHE)=453.746 E(IMPR)=126.889 E(VDW )=1107.367 E(ELEC)=-14178.257 | | E(HARM)=1327.169 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=26.644 | | 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 50 steps ----------------------- | E(kin)+E(total)=1019.541 E(kin)=238.944 temperature=18.436 | | Etotal =914.834 grad(E)=1.618 E(BOND)=154.718 E(ANGL)=94.338 | | E(DIHE)=3.305 E(IMPR)=7.187 E(VDW )=85.880 E(ELEC)=186.089 | | E(HARM)=608.121 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-318.289 E(kin)=6481.456 temperature=500.095 | | Etotal =-6799.745 grad(E)=37.562 E(BOND)=2354.330 E(ANGL)=1539.221 | | E(DIHE)=450.502 E(IMPR)=128.428 E(VDW )=1100.507 E(ELEC)=-14015.486 | | E(HARM)=1604.336 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=37.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-313.272 E(kin)=6479.724 temperature=499.961 | | Etotal =-6792.996 grad(E)=37.119 E(BOND)=2313.180 E(ANGL)=1521.863 | | E(DIHE)=444.547 E(IMPR)=129.414 E(VDW )=981.409 E(ELEC)=-13864.358 | | E(HARM)=1648.133 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=29.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.945 E(kin)=73.523 temperature=5.673 | | Etotal =72.518 grad(E)=0.570 E(BOND)=81.449 E(ANGL)=45.862 | | E(DIHE)=3.304 E(IMPR)=4.240 E(VDW )=64.384 E(ELEC)=76.523 | | E(HARM)=42.309 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-979.158 E(kin)=6233.263 temperature=480.945 | | Etotal =-7212.421 grad(E)=36.180 E(BOND)=2220.230 E(ANGL)=1448.208 | | E(DIHE)=449.147 E(IMPR)=128.151 E(VDW )=1044.388 E(ELEC)=-14021.308 | | E(HARM)=1487.651 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=27.952 | | 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 100 steps ----------------------- | E(kin)+E(total)=981.468 E(kin)=303.304 temperature=23.402 | | Etotal =772.663 grad(E)=1.534 E(BOND)=154.679 E(ANGL)=104.530 | | E(DIHE)=5.663 E(IMPR)=6.034 E(VDW )=98.624 E(ELEC)=211.839 | | E(HARM)=459.951 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=3.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-415.633 E(kin)=6417.599 temperature=495.168 | | Etotal =-6833.232 grad(E)=37.026 E(BOND)=2249.826 E(ANGL)=1513.419 | | E(DIHE)=446.112 E(IMPR)=119.952 E(VDW )=1101.760 E(ELEC)=-13883.498 | | E(HARM)=1585.481 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=31.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-394.841 E(kin)=6493.684 temperature=501.038 | | Etotal =-6888.525 grad(E)=36.957 E(BOND)=2297.397 E(ANGL)=1514.849 | | E(DIHE)=443.478 E(IMPR)=121.773 E(VDW )=1111.596 E(ELEC)=-13991.795 | | E(HARM)=1578.191 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=32.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.190 E(kin)=57.995 temperature=4.475 | | Etotal =56.113 grad(E)=0.493 E(BOND)=52.751 E(ANGL)=48.299 | | E(DIHE)=4.255 E(IMPR)=3.973 E(VDW )=14.147 E(ELEC)=43.942 | | E(HARM)=15.214 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-784.386 E(kin)=6320.070 temperature=487.642 | | Etotal =-7104.456 grad(E)=36.439 E(BOND)=2245.952 E(ANGL)=1470.422 | | E(DIHE)=447.257 E(IMPR)=126.025 E(VDW )=1066.791 E(ELEC)=-14011.470 | | E(HARM)=1517.831 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=29.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=847.540 E(kin)=278.426 temperature=21.483 | | Etotal =649.898 grad(E)=1.336 E(BOND)=134.912 E(ANGL)=95.126 | | E(DIHE)=5.879 E(IMPR)=6.211 E(VDW )=86.919 E(ELEC)=175.369 | | E(HARM)=378.068 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=4.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-436.358 E(kin)=6610.732 temperature=510.069 | | Etotal =-7047.090 grad(E)=35.429 E(BOND)=2166.023 E(ANGL)=1426.883 | | E(DIHE)=453.716 E(IMPR)=131.573 E(VDW )=1071.533 E(ELEC)=-13854.403 | | E(HARM)=1526.008 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-395.426 E(kin)=6486.645 temperature=500.495 | | Etotal =-6882.071 grad(E)=36.950 E(BOND)=2289.705 E(ANGL)=1504.358 | | E(DIHE)=453.866 E(IMPR)=126.646 E(VDW )=1056.460 E(ELEC)=-13924.349 | | E(HARM)=1580.742 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=26.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.201 E(kin)=78.671 temperature=6.070 | | Etotal =88.432 grad(E)=0.753 E(BOND)=71.380 E(ANGL)=52.297 | | E(DIHE)=6.933 E(IMPR)=6.400 E(VDW )=32.759 E(ELEC)=55.355 | | E(HARM)=35.496 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=5.088 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-687.146 E(kin)=6361.714 temperature=490.856 | | Etotal =-7048.860 grad(E)=36.567 E(BOND)=2256.890 E(ANGL)=1478.906 | | E(DIHE)=448.909 E(IMPR)=126.180 E(VDW )=1064.208 E(ELEC)=-13989.690 | | E(HARM)=1533.559 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=28.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=753.309 E(kin)=254.736 temperature=19.655 | | Etotal =572.716 grad(E)=1.237 E(BOND)=123.627 E(ANGL)=87.672 | | E(DIHE)=6.792 E(IMPR)=6.264 E(VDW )=77.165 E(ELEC)=158.918 | | E(HARM)=329.027 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.02130 0.02038 -0.01038 ang. mom. [amu A/ps] : 249594.08047-127626.10376 46313.26454 kin. ener. [Kcal/mol] : 0.25375 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: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4348 SELRPN: 0 atoms have been selected out of 4348 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.02184 0.01521 -0.06782 ang. mom. [amu A/ps] : 157144.06575-178292.46302 129976.22280 kin. ener. [Kcal/mol] : 1.37881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 9121 exclusions, 2702 interactions(1-4) and 6419 GB exclusions NBONDS: found 387694 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)=-1187.058 E(kin)=6478.608 temperature=499.875 | | Etotal =-7665.666 grad(E)=34.957 E(BOND)=2166.023 E(ANGL)=1426.883 | | E(DIHE)=1361.149 E(IMPR)=131.573 E(VDW )=1071.533 E(ELEC)=-13854.403 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=27.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1088.562 E(kin)=6510.965 temperature=502.371 | | Etotal =-7599.527 grad(E)=35.405 E(BOND)=2138.111 E(ANGL)=1554.886 | | E(DIHE)=1147.648 E(IMPR)=130.501 E(VDW )=852.316 E(ELEC)=-13474.446 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=46.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1045.218 E(kin)=6469.171 temperature=499.147 | | Etotal =-7514.390 grad(E)=35.786 E(BOND)=2162.412 E(ANGL)=1539.552 | | E(DIHE)=1237.454 E(IMPR)=131.752 E(VDW )=1034.610 E(ELEC)=-13658.646 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=33.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.537 E(kin)=94.612 temperature=7.300 | | Etotal =111.676 grad(E)=0.449 E(BOND)=65.566 E(ANGL)=52.009 | | E(DIHE)=66.024 E(IMPR)=5.541 E(VDW )=92.907 E(ELEC)=134.011 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=9.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1276.566 E(kin)=6465.124 temperature=498.834 | | Etotal =-7741.689 grad(E)=35.913 E(BOND)=2125.524 E(ANGL)=1665.577 | | E(DIHE)=1053.531 E(IMPR)=155.242 E(VDW )=677.850 E(ELEC)=-13460.608 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=37.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1199.460 E(kin)=6504.823 temperature=501.898 | | Etotal =-7704.283 grad(E)=35.518 E(BOND)=2122.757 E(ANGL)=1606.559 | | E(DIHE)=1108.119 E(IMPR)=139.382 E(VDW )=770.546 E(ELEC)=-13493.274 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=35.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.291 E(kin)=66.338 temperature=5.118 | | Etotal =78.858 grad(E)=0.362 E(BOND)=65.885 E(ANGL)=41.758 | | E(DIHE)=29.326 E(IMPR)=8.171 E(VDW )=51.482 E(ELEC)=41.500 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=4.494 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1122.339 E(kin)=6486.997 temperature=500.522 | | Etotal =-7609.336 grad(E)=35.652 E(BOND)=2142.585 E(ANGL)=1573.056 | | E(DIHE)=1172.787 E(IMPR)=135.567 E(VDW )=902.578 E(ELEC)=-13575.960 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=34.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.201 E(kin)=83.629 temperature=6.453 | | Etotal =135.499 grad(E)=0.429 E(BOND)=68.651 E(ANGL)=57.852 | | E(DIHE)=82.410 E(IMPR)=7.955 E(VDW )=151.899 E(ELEC)=129.142 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=7.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 392290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1377.161 E(kin)=6495.965 temperature=501.214 | | Etotal =-7873.126 grad(E)=35.759 E(BOND)=2090.270 E(ANGL)=1604.891 | | E(DIHE)=1093.299 E(IMPR)=163.960 E(VDW )=776.580 E(ELEC)=-13647.478 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=42.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1355.682 E(kin)=6494.596 temperature=501.108 | | Etotal =-7850.278 grad(E)=35.278 E(BOND)=2100.175 E(ANGL)=1586.805 | | E(DIHE)=1065.576 E(IMPR)=147.063 E(VDW )=726.414 E(ELEC)=-13533.053 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=52.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.676 E(kin)=66.170 temperature=5.106 | | Etotal =69.612 grad(E)=0.539 E(BOND)=56.059 E(ANGL)=41.012 | | E(DIHE)=19.119 E(IMPR)=6.475 E(VDW )=30.900 E(ELEC)=65.162 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=9.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1200.120 E(kin)=6489.530 temperature=500.718 | | Etotal =-7689.650 grad(E)=35.527 E(BOND)=2128.448 E(ANGL)=1577.639 | | E(DIHE)=1137.050 E(IMPR)=139.399 E(VDW )=843.856 E(ELEC)=-13561.658 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=40.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.491 E(kin)=78.326 temperature=6.043 | | Etotal =163.572 grad(E)=0.501 E(BOND)=67.744 E(ANGL)=53.234 | | E(DIHE)=84.875 E(IMPR)=9.248 E(VDW )=150.323 E(ELEC)=113.767 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=11.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1490.868 E(kin)=6474.163 temperature=499.532 | | Etotal =-7965.031 grad(E)=35.164 E(BOND)=2060.112 E(ANGL)=1689.736 | | E(DIHE)=1070.613 E(IMPR)=143.228 E(VDW )=757.100 E(ELEC)=-13733.588 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=45.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1419.249 E(kin)=6493.101 temperature=500.993 | | Etotal =-7912.350 grad(E)=35.136 E(BOND)=2087.011 E(ANGL)=1603.461 | | E(DIHE)=1089.366 E(IMPR)=152.073 E(VDW )=739.978 E(ELEC)=-13628.295 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=39.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.530 E(kin)=58.385 temperature=4.505 | | Etotal =72.178 grad(E)=0.550 E(BOND)=48.312 E(ANGL)=48.973 | | E(DIHE)=15.548 E(IMPR)=7.456 E(VDW )=23.170 E(ELEC)=59.858 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1254.902 E(kin)=6490.423 temperature=500.786 | | Etotal =-7745.325 grad(E)=35.429 E(BOND)=2118.089 E(ANGL)=1584.094 | | E(DIHE)=1125.129 E(IMPR)=142.567 E(VDW )=817.887 E(ELEC)=-13578.317 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=40.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.881 E(kin)=73.863 temperature=5.699 | | Etotal =175.124 grad(E)=0.541 E(BOND)=65.935 E(ANGL)=53.386 | | E(DIHE)=76.744 E(IMPR)=10.400 E(VDW )=138.222 E(ELEC)=106.937 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=10.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 402680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1680.719 E(kin)=6527.282 temperature=503.630 | | Etotal =-8208.001 grad(E)=34.838 E(BOND)=2083.420 E(ANGL)=1611.545 | | E(DIHE)=1058.855 E(IMPR)=137.897 E(VDW )=897.571 E(ELEC)=-14051.638 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=49.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1592.160 E(kin)=6504.560 temperature=501.877 | | Etotal =-8096.720 grad(E)=34.938 E(BOND)=2071.351 E(ANGL)=1632.792 | | E(DIHE)=1057.386 E(IMPR)=143.292 E(VDW )=823.795 E(ELEC)=-13876.478 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=47.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.333 E(kin)=38.971 temperature=3.007 | | Etotal =70.274 grad(E)=0.300 E(BOND)=34.981 E(ANGL)=34.660 | | E(DIHE)=8.036 E(IMPR)=6.037 E(VDW )=58.697 E(ELEC)=93.089 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1322.354 E(kin)=6493.250 temperature=501.005 | | Etotal =-7815.604 grad(E)=35.331 E(BOND)=2108.741 E(ANGL)=1593.834 | | E(DIHE)=1111.580 E(IMPR)=142.712 E(VDW )=819.068 E(ELEC)=-13637.949 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=41.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=195.873 E(kin)=68.559 temperature=5.290 | | Etotal =212.789 grad(E)=0.539 E(BOND)=63.813 E(ANGL)=53.849 | | E(DIHE)=73.884 E(IMPR)=9.690 E(VDW )=126.407 E(ELEC)=158.447 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=10.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 408567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1915.185 E(kin)=6399.118 temperature=493.742 | | Etotal =-8314.303 grad(E)=34.923 E(BOND)=2083.266 E(ANGL)=1579.400 | | E(DIHE)=1074.949 E(IMPR)=130.998 E(VDW )=759.287 E(ELEC)=-13981.289 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=32.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.593 E(kin)=6506.357 temperature=502.016 | | Etotal =-8320.949 grad(E)=34.673 E(BOND)=2056.439 E(ANGL)=1578.794 | | E(DIHE)=1061.531 E(IMPR)=139.550 E(VDW )=808.388 E(ELEC)=-14010.725 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=40.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.549 E(kin)=43.806 temperature=3.380 | | Etotal =62.838 grad(E)=0.328 E(BOND)=45.075 E(ANGL)=32.175 | | E(DIHE)=10.345 E(IMPR)=4.841 E(VDW )=41.226 E(ELEC)=55.743 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=4.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1404.394 E(kin)=6495.435 temperature=501.173 | | Etotal =-7899.828 grad(E)=35.222 E(BOND)=2100.024 E(ANGL)=1591.327 | | E(DIHE)=1103.239 E(IMPR)=142.185 E(VDW )=817.288 E(ELEC)=-13700.079 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=41.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=257.211 E(kin)=65.274 temperature=5.036 | | Etotal =271.770 grad(E)=0.566 E(BOND)=64.125 E(ANGL)=51.190 | | E(DIHE)=70.105 E(IMPR)=9.141 E(VDW )=116.683 E(ELEC)=201.840 | | E(HARM)=0.000 E(CDIH)=2.996 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 416465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1890.549 E(kin)=6506.149 temperature=502.000 | | Etotal =-8396.698 grad(E)=34.093 E(BOND)=2019.352 E(ANGL)=1574.779 | | E(DIHE)=1034.637 E(IMPR)=145.940 E(VDW )=856.053 E(ELEC)=-14071.289 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=36.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1866.080 E(kin)=6477.800 temperature=499.813 | | Etotal =-8343.880 grad(E)=34.628 E(BOND)=2054.891 E(ANGL)=1610.394 | | E(DIHE)=1046.212 E(IMPR)=132.336 E(VDW )=825.983 E(ELEC)=-14053.834 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=34.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.767 E(kin)=43.782 temperature=3.378 | | Etotal =46.273 grad(E)=0.348 E(BOND)=36.290 E(ANGL)=37.707 | | E(DIHE)=14.719 E(IMPR)=9.698 E(VDW )=30.828 E(ELEC)=44.386 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=2.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1470.349 E(kin)=6492.915 temperature=500.979 | | Etotal =-7963.264 grad(E)=35.137 E(BOND)=2093.577 E(ANGL)=1594.051 | | E(DIHE)=1095.092 E(IMPR)=140.778 E(VDW )=818.530 E(ELEC)=-13750.615 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=40.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=287.890 E(kin)=62.959 temperature=4.858 | | Etotal =296.241 grad(E)=0.579 E(BOND)=62.946 E(ANGL)=49.937 | | E(DIHE)=68.131 E(IMPR)=9.845 E(VDW )=108.696 E(ELEC)=224.777 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=9.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 424689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2104.170 E(kin)=6527.580 temperature=503.653 | | Etotal =-8631.751 grad(E)=33.966 E(BOND)=2003.374 E(ANGL)=1528.220 | | E(DIHE)=993.593 E(IMPR)=126.882 E(VDW )=866.388 E(ELEC)=-14188.672 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=33.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.784 E(kin)=6507.514 temperature=502.105 | | Etotal =-8517.298 grad(E)=34.524 E(BOND)=2041.966 E(ANGL)=1586.556 | | E(DIHE)=1016.700 E(IMPR)=137.691 E(VDW )=882.656 E(ELEC)=-14227.729 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=39.722 | | 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)=87.024 E(kin)=56.228 temperature=4.338 | | Etotal =97.048 grad(E)=0.478 E(BOND)=36.022 E(ANGL)=39.217 | | E(DIHE)=12.073 E(IMPR)=8.289 E(VDW )=19.806 E(ELEC)=63.353 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=6.337 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1537.778 E(kin)=6494.740 temperature=501.120 | | Etotal =-8032.519 grad(E)=35.060 E(BOND)=2087.125 E(ANGL)=1593.114 | | E(DIHE)=1085.293 E(IMPR)=140.392 E(VDW )=826.546 E(ELEC)=-13810.254 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=40.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=324.491 E(kin)=62.345 temperature=4.810 | | Etotal =333.975 grad(E)=0.602 E(BOND)=62.613 E(ANGL)=48.789 | | E(DIHE)=68.934 E(IMPR)=9.718 E(VDW )=104.100 E(ELEC)=263.834 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=9.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 432013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2112.124 E(kin)=6482.872 temperature=500.204 | | Etotal =-8594.996 grad(E)=34.166 E(BOND)=2070.926 E(ANGL)=1567.265 | | E(DIHE)=1000.791 E(IMPR)=131.603 E(VDW )=830.454 E(ELEC)=-14233.918 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=33.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2080.355 E(kin)=6481.154 temperature=500.071 | | Etotal =-8561.509 grad(E)=34.394 E(BOND)=2039.393 E(ANGL)=1571.447 | | E(DIHE)=980.151 E(IMPR)=139.865 E(VDW )=858.925 E(ELEC)=-14192.294 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=35.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.380 E(kin)=38.041 temperature=2.935 | | Etotal =45.157 grad(E)=0.322 E(BOND)=42.536 E(ANGL)=29.450 | | E(DIHE)=10.487 E(IMPR)=5.187 E(VDW )=21.267 E(ELEC)=38.857 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1598.065 E(kin)=6493.231 temperature=501.003 | | Etotal =-8091.295 grad(E)=34.986 E(BOND)=2081.822 E(ANGL)=1590.707 | | E(DIHE)=1073.611 E(IMPR)=140.334 E(VDW )=830.144 E(ELEC)=-13852.703 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=39.821 | | 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 450 steps ----------------------- | E(kin)+E(total)=350.346 E(kin)=60.283 temperature=4.651 | | Etotal =356.385 grad(E)=0.615 E(BOND)=62.537 E(ANGL)=47.525 | | E(DIHE)=72.993 E(IMPR)=9.325 E(VDW )=98.927 E(ELEC)=276.509 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=8.916 | | 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 437622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2210.959 E(kin)=6516.849 temperature=502.825 | | Etotal =-8727.808 grad(E)=33.992 E(BOND)=2050.279 E(ANGL)=1553.883 | | E(DIHE)=984.558 E(IMPR)=141.081 E(VDW )=746.600 E(ELEC)=-14256.654 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=48.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.131 E(kin)=6493.097 temperature=500.993 | | Etotal =-8653.228 grad(E)=34.273 E(BOND)=2026.758 E(ANGL)=1578.625 | | E(DIHE)=994.731 E(IMPR)=138.609 E(VDW )=783.462 E(ELEC)=-14217.248 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=36.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.652 E(kin)=36.500 temperature=2.816 | | Etotal =48.876 grad(E)=0.340 E(BOND)=29.423 E(ANGL)=33.303 | | E(DIHE)=5.438 E(IMPR)=4.232 E(VDW )=31.852 E(ELEC)=33.608 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=6.102 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1654.271 E(kin)=6493.217 temperature=501.002 | | Etotal =-8147.489 grad(E)=34.915 E(BOND)=2076.315 E(ANGL)=1589.498 | | E(DIHE)=1065.723 E(IMPR)=140.161 E(VDW )=825.476 E(ELEC)=-13889.158 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=39.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=372.828 E(kin)=58.343 temperature=4.502 | | Etotal =378.110 grad(E)=0.630 E(BOND)=62.283 E(ANGL)=46.441 | | E(DIHE)=73.199 E(IMPR)=8.963 E(VDW )=95.422 E(ELEC)=284.403 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=8.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2153.985 E(kin)=6457.812 temperature=498.270 | | Etotal =-8611.797 grad(E)=34.530 E(BOND)=2115.421 E(ANGL)=1561.945 | | E(DIHE)=975.198 E(IMPR)=137.301 E(VDW )=734.108 E(ELEC)=-14169.656 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=29.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.232 E(kin)=6472.206 temperature=499.381 | | Etotal =-8674.438 grad(E)=34.247 E(BOND)=2014.054 E(ANGL)=1555.956 | | E(DIHE)=979.422 E(IMPR)=139.428 E(VDW )=764.365 E(ELEC)=-14170.223 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=37.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.563 E(kin)=48.889 temperature=3.772 | | Etotal =62.892 grad(E)=0.350 E(BOND)=41.089 E(ANGL)=40.230 | | E(DIHE)=4.131 E(IMPR)=3.130 E(VDW )=17.447 E(ELEC)=42.422 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=6.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1704.086 E(kin)=6491.307 temperature=500.855 | | Etotal =-8195.393 grad(E)=34.854 E(BOND)=2070.655 E(ANGL)=1586.449 | | E(DIHE)=1057.877 E(IMPR)=140.094 E(VDW )=819.920 E(ELEC)=-13914.709 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=39.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=388.992 E(kin)=57.864 temperature=4.465 | | Etotal =391.507 grad(E)=0.640 E(BOND)=63.249 E(ANGL)=46.913 | | E(DIHE)=74.082 E(IMPR)=8.600 E(VDW )=92.811 E(ELEC)=283.239 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=8.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 448719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2121.887 E(kin)=6464.167 temperature=498.761 | | Etotal =-8586.054 grad(E)=34.852 E(BOND)=2053.181 E(ANGL)=1544.654 | | E(DIHE)=987.625 E(IMPR)=157.823 E(VDW )=739.158 E(ELEC)=-14119.771 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=43.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.223 E(kin)=6477.751 temperature=499.809 | | Etotal =-8651.974 grad(E)=34.303 E(BOND)=2015.475 E(ANGL)=1547.220 | | E(DIHE)=979.249 E(IMPR)=141.369 E(VDW )=696.153 E(ELEC)=-14073.126 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=37.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.124 E(kin)=52.261 temperature=4.032 | | Etotal =67.020 grad(E)=0.363 E(BOND)=28.393 E(ANGL)=35.667 | | E(DIHE)=10.283 E(IMPR)=7.152 E(VDW )=34.221 E(ELEC)=34.996 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1743.264 E(kin)=6490.177 temperature=500.768 | | Etotal =-8233.441 grad(E)=34.808 E(BOND)=2066.057 E(ANGL)=1583.180 | | E(DIHE)=1051.325 E(IMPR)=140.201 E(VDW )=809.606 E(ELEC)=-13927.911 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=39.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=394.654 E(kin)=57.540 temperature=4.440 | | Etotal =395.984 grad(E)=0.640 E(BOND)=62.983 E(ANGL)=47.339 | | E(DIHE)=74.242 E(IMPR)=8.496 E(VDW )=95.728 E(ELEC)=274.878 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=8.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 452667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2284.332 E(kin)=6487.835 temperature=500.587 | | Etotal =-8772.166 grad(E)=34.436 E(BOND)=1962.662 E(ANGL)=1572.441 | | E(DIHE)=1007.965 E(IMPR)=141.763 E(VDW )=691.685 E(ELEC)=-14179.786 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=26.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.135 E(kin)=6499.866 temperature=501.515 | | Etotal =-8696.001 grad(E)=34.372 E(BOND)=2013.243 E(ANGL)=1554.291 | | E(DIHE)=977.055 E(IMPR)=147.558 E(VDW )=743.843 E(ELEC)=-14176.287 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=39.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.389 E(kin)=36.725 temperature=2.834 | | Etotal =58.744 grad(E)=0.226 E(BOND)=36.299 E(ANGL)=43.535 | | E(DIHE)=13.717 E(IMPR)=10.628 E(VDW )=30.183 E(ELEC)=40.603 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=10.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1778.100 E(kin)=6490.923 temperature=500.825 | | Etotal =-8269.023 grad(E)=34.775 E(BOND)=2061.994 E(ANGL)=1580.958 | | E(DIHE)=1045.612 E(IMPR)=140.767 E(VDW )=804.547 E(ELEC)=-13947.016 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=39.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=398.102 E(kin)=56.272 temperature=4.342 | | Etotal =400.250 grad(E)=0.629 E(BOND)=62.937 E(ANGL)=47.683 | | E(DIHE)=74.122 E(IMPR)=8.897 E(VDW )=94.001 E(ELEC)=272.494 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=8.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2210.624 E(kin)=6496.894 temperature=501.286 | | Etotal =-8707.519 grad(E)=34.504 E(BOND)=1973.465 E(ANGL)=1605.672 | | E(DIHE)=977.079 E(IMPR)=149.286 E(VDW )=721.710 E(ELEC)=-14177.290 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=40.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.804 E(kin)=6471.634 temperature=499.337 | | Etotal =-8712.438 grad(E)=34.292 E(BOND)=2005.158 E(ANGL)=1551.976 | | E(DIHE)=992.132 E(IMPR)=148.014 E(VDW )=670.433 E(ELEC)=-14124.641 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=41.581 | | 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)=23.770 E(kin)=32.206 temperature=2.485 | | Etotal =36.176 grad(E)=0.272 E(BOND)=34.800 E(ANGL)=34.499 | | E(DIHE)=13.677 E(IMPR)=8.836 E(VDW )=34.113 E(ELEC)=42.404 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=7.957 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1811.151 E(kin)=6489.545 temperature=500.719 | | Etotal =-8300.695 grad(E)=34.740 E(BOND)=2057.935 E(ANGL)=1578.888 | | E(DIHE)=1041.792 E(IMPR)=141.284 E(VDW )=794.968 E(ELEC)=-13959.704 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=39.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=401.752 E(kin)=55.128 temperature=4.254 | | Etotal =402.357 grad(E)=0.623 E(BOND)=63.079 E(ANGL)=47.455 | | E(DIHE)=72.833 E(IMPR)=9.087 E(VDW )=97.371 E(ELEC)=266.778 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=8.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2293.361 E(kin)=6481.909 temperature=500.130 | | Etotal =-8775.270 grad(E)=34.133 E(BOND)=1929.390 E(ANGL)=1612.370 | | E(DIHE)=967.828 E(IMPR)=136.321 E(VDW )=591.408 E(ELEC)=-14040.786 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=27.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2284.810 E(kin)=6489.736 temperature=500.733 | | Etotal =-8774.545 grad(E)=34.231 E(BOND)=1999.160 E(ANGL)=1570.859 | | E(DIHE)=976.953 E(IMPR)=143.896 E(VDW )=637.490 E(ELEC)=-14148.059 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=41.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.272 E(kin)=34.129 temperature=2.633 | | Etotal =30.696 grad(E)=0.206 E(BOND)=25.021 E(ANGL)=23.205 | | E(DIHE)=12.066 E(IMPR)=6.853 E(VDW )=41.022 E(ELEC)=61.330 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1842.728 E(kin)=6489.558 temperature=500.720 | | Etotal =-8332.285 grad(E)=34.706 E(BOND)=2054.016 E(ANGL)=1578.352 | | E(DIHE)=1037.469 E(IMPR)=141.458 E(VDW )=784.469 E(ELEC)=-13972.261 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=39.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=405.763 E(kin)=53.983 temperature=4.165 | | Etotal =406.365 grad(E)=0.617 E(BOND)=63.011 E(ANGL)=46.279 | | E(DIHE)=72.265 E(IMPR)=8.979 E(VDW )=102.490 E(ELEC)=262.457 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=8.442 | | 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 463816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2240.958 E(kin)=6447.866 temperature=497.503 | | Etotal =-8688.824 grad(E)=34.743 E(BOND)=1981.668 E(ANGL)=1590.916 | | E(DIHE)=969.487 E(IMPR)=147.544 E(VDW )=628.398 E(ELEC)=-14063.808 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=49.519 | | 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)=-2232.855 E(kin)=6473.647 temperature=499.492 | | Etotal =-8706.502 grad(E)=34.339 E(BOND)=2003.734 E(ANGL)=1562.548 | | E(DIHE)=971.328 E(IMPR)=147.182 E(VDW )=656.088 E(ELEC)=-14096.778 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=44.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.737 E(kin)=36.274 temperature=2.799 | | Etotal =38.761 grad(E)=0.323 E(BOND)=30.680 E(ANGL)=30.843 | | E(DIHE)=5.821 E(IMPR)=3.603 E(VDW )=22.459 E(ELEC)=30.712 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=7.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1867.111 E(kin)=6488.563 temperature=500.643 | | Etotal =-8355.674 grad(E)=34.683 E(BOND)=2050.874 E(ANGL)=1577.365 | | E(DIHE)=1033.335 E(IMPR)=141.816 E(VDW )=776.445 E(ELEC)=-13980.043 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=39.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=404.124 E(kin)=53.190 temperature=4.104 | | Etotal =403.870 grad(E)=0.609 E(BOND)=62.683 E(ANGL)=45.629 | | E(DIHE)=71.794 E(IMPR)=8.849 E(VDW )=104.139 E(ELEC)=256.019 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=8.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2217.121 E(kin)=6438.967 temperature=496.816 | | Etotal =-8656.088 grad(E)=34.849 E(BOND)=2025.954 E(ANGL)=1604.520 | | E(DIHE)=956.953 E(IMPR)=128.725 E(VDW )=651.171 E(ELEC)=-14061.409 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=36.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2224.250 E(kin)=6477.851 temperature=499.816 | | Etotal =-8702.101 grad(E)=34.384 E(BOND)=2010.760 E(ANGL)=1547.808 | | E(DIHE)=965.595 E(IMPR)=136.704 E(VDW )=643.887 E(ELEC)=-14050.714 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=39.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.146 E(kin)=35.669 temperature=2.752 | | Etotal =40.482 grad(E)=0.376 E(BOND)=30.558 E(ANGL)=31.988 | | E(DIHE)=5.450 E(IMPR)=5.673 E(VDW )=16.909 E(ELEC)=24.583 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=4.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1888.119 E(kin)=6487.933 temperature=500.594 | | Etotal =-8376.052 grad(E)=34.666 E(BOND)=2048.514 E(ANGL)=1575.626 | | E(DIHE)=1029.351 E(IMPR)=141.515 E(VDW )=768.648 E(ELEC)=-13984.200 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=39.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=400.984 E(kin)=52.382 temperature=4.042 | | Etotal =400.321 grad(E)=0.602 E(BOND)=61.984 E(ANGL)=45.476 | | E(DIHE)=71.463 E(IMPR)=8.777 E(VDW )=105.815 E(ELEC)=249.003 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=8.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2302.653 E(kin)=6428.200 temperature=495.986 | | Etotal =-8730.854 grad(E)=34.694 E(BOND)=2032.934 E(ANGL)=1549.116 | | E(DIHE)=973.658 E(IMPR)=141.562 E(VDW )=672.481 E(ELEC)=-14135.371 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=33.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.809 E(kin)=6490.781 temperature=500.814 | | Etotal =-8754.590 grad(E)=34.336 E(BOND)=2005.060 E(ANGL)=1549.424 | | E(DIHE)=961.539 E(IMPR)=137.531 E(VDW )=626.705 E(ELEC)=-14077.792 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=38.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.679 E(kin)=42.586 temperature=3.286 | | Etotal =61.239 grad(E)=0.461 E(BOND)=25.493 E(ANGL)=40.422 | | E(DIHE)=10.144 E(IMPR)=6.749 E(VDW )=25.371 E(ELEC)=48.823 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1908.991 E(kin)=6488.091 temperature=500.607 | | Etotal =-8397.082 grad(E)=34.647 E(BOND)=2046.100 E(ANGL)=1574.170 | | E(DIHE)=1025.583 E(IMPR)=141.294 E(VDW )=760.762 E(ELEC)=-13989.400 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=39.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=399.208 E(kin)=51.891 temperature=4.004 | | Etotal =398.849 grad(E)=0.600 E(BOND)=61.350 E(ANGL)=45.607 | | E(DIHE)=71.205 E(IMPR)=8.725 E(VDW )=108.017 E(ELEC)=243.207 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=8.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2371.080 E(kin)=6438.973 temperature=496.817 | | Etotal =-8810.053 grad(E)=34.494 E(BOND)=2056.111 E(ANGL)=1538.021 | | E(DIHE)=994.556 E(IMPR)=154.633 E(VDW )=636.471 E(ELEC)=-14222.741 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=27.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2343.069 E(kin)=6488.377 temperature=500.629 | | Etotal =-8831.446 grad(E)=34.214 E(BOND)=1986.464 E(ANGL)=1533.356 | | E(DIHE)=989.007 E(IMPR)=143.775 E(VDW )=635.654 E(ELEC)=-14158.152 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=33.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.526 E(kin)=40.670 temperature=3.138 | | Etotal =51.067 grad(E)=0.310 E(BOND)=33.358 E(ANGL)=32.844 | | E(DIHE)=6.343 E(IMPR)=4.448 E(VDW )=23.376 E(ELEC)=32.691 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1931.837 E(kin)=6488.106 temperature=500.608 | | Etotal =-8419.943 grad(E)=34.625 E(BOND)=2042.961 E(ANGL)=1572.022 | | E(DIHE)=1023.658 E(IMPR)=141.425 E(VDW )=754.178 E(ELEC)=-13998.282 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=39.450 | | 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 950 steps ----------------------- | E(kin)+E(total)=400.551 E(kin)=51.361 temperature=3.963 | | Etotal =400.315 grad(E)=0.596 E(BOND)=61.657 E(ANGL)=45.938 | | E(DIHE)=69.801 E(IMPR)=8.571 E(VDW )=108.916 E(ELEC)=239.818 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=8.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2341.419 E(kin)=6503.894 temperature=501.826 | | Etotal =-8845.313 grad(E)=33.863 E(BOND)=1958.319 E(ANGL)=1540.228 | | E(DIHE)=969.158 E(IMPR)=151.610 E(VDW )=640.441 E(ELEC)=-14138.383 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=28.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2352.237 E(kin)=6476.960 temperature=499.748 | | Etotal =-8829.197 grad(E)=34.220 E(BOND)=1984.042 E(ANGL)=1525.546 | | E(DIHE)=982.380 E(IMPR)=150.822 E(VDW )=655.610 E(ELEC)=-14168.588 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=36.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.106 E(kin)=39.044 temperature=3.013 | | Etotal =43.342 grad(E)=0.281 E(BOND)=35.052 E(ANGL)=32.617 | | E(DIHE)=9.338 E(IMPR)=4.518 E(VDW )=14.192 E(ELEC)=44.587 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=6.240 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1952.857 E(kin)=6487.549 temperature=500.565 | | Etotal =-8440.406 grad(E)=34.604 E(BOND)=2040.015 E(ANGL)=1569.698 | | E(DIHE)=1021.594 E(IMPR)=141.895 E(VDW )=749.249 E(ELEC)=-14006.797 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=39.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=401.049 E(kin)=50.874 temperature=3.925 | | Etotal =400.362 grad(E)=0.591 E(BOND)=61.950 E(ANGL)=46.482 | | E(DIHE)=68.658 E(IMPR)=8.661 E(VDW )=108.356 E(ELEC)=236.885 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=8.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2389.945 E(kin)=6472.832 temperature=499.429 | | Etotal =-8862.777 grad(E)=33.956 E(BOND)=1953.936 E(ANGL)=1492.786 | | E(DIHE)=969.017 E(IMPR)=139.718 E(VDW )=572.701 E(ELEC)=-14035.265 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=42.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.977 E(kin)=6485.283 temperature=500.390 | | Etotal =-8837.259 grad(E)=34.266 E(BOND)=1990.789 E(ANGL)=1546.966 | | E(DIHE)=971.496 E(IMPR)=150.439 E(VDW )=613.359 E(ELEC)=-14152.411 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=38.268 | | 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)=39.050 E(kin)=47.468 temperature=3.663 | | Etotal =59.985 grad(E)=0.345 E(BOND)=36.533 E(ANGL)=38.630 | | E(DIHE)=10.021 E(IMPR)=6.845 E(VDW )=16.599 E(ELEC)=43.545 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=8.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1971.863 E(kin)=6487.441 temperature=500.556 | | Etotal =-8459.304 grad(E)=34.588 E(BOND)=2037.671 E(ANGL)=1568.616 | | E(DIHE)=1019.209 E(IMPR)=142.301 E(VDW )=742.778 E(ELEC)=-14013.731 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=39.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=400.597 E(kin)=50.720 temperature=3.913 | | Etotal =399.963 grad(E)=0.586 E(BOND)=61.875 E(ANGL)=46.392 | | E(DIHE)=67.882 E(IMPR)=8.774 E(VDW )=109.693 E(ELEC)=233.440 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=8.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2169.354 E(kin)=6507.159 temperature=502.078 | | Etotal =-8676.513 grad(E)=34.464 E(BOND)=1978.963 E(ANGL)=1515.811 | | E(DIHE)=965.748 E(IMPR)=157.348 E(VDW )=666.901 E(ELEC)=-13999.999 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=35.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.179 E(kin)=6455.530 temperature=498.094 | | Etotal =-8722.710 grad(E)=34.330 E(BOND)=1997.743 E(ANGL)=1546.390 | | E(DIHE)=958.816 E(IMPR)=145.827 E(VDW )=605.114 E(ELEC)=-14016.289 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=34.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.235 E(kin)=43.037 temperature=3.321 | | Etotal =64.896 grad(E)=0.270 E(BOND)=44.148 E(ANGL)=22.435 | | E(DIHE)=5.138 E(IMPR)=7.118 E(VDW )=59.081 E(ELEC)=43.896 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=5.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1985.286 E(kin)=6485.991 temperature=500.444 | | Etotal =-8471.277 grad(E)=34.576 E(BOND)=2035.856 E(ANGL)=1567.606 | | E(DIHE)=1016.464 E(IMPR)=142.462 E(VDW )=736.521 E(ELEC)=-14013.847 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=39.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=396.386 E(kin)=50.832 temperature=3.922 | | Etotal =394.843 grad(E)=0.578 E(BOND)=61.744 E(ANGL)=45.812 | | E(DIHE)=67.513 E(IMPR)=8.736 E(VDW )=111.654 E(ELEC)=228.265 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=7.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2178.901 E(kin)=6457.773 temperature=498.267 | | Etotal =-8636.674 grad(E)=34.294 E(BOND)=1969.252 E(ANGL)=1521.966 | | E(DIHE)=975.630 E(IMPR)=167.589 E(VDW )=547.188 E(ELEC)=-13867.469 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=43.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2233.354 E(kin)=6479.403 temperature=499.936 | | Etotal =-8712.757 grad(E)=34.328 E(BOND)=1995.144 E(ANGL)=1539.068 | | E(DIHE)=968.017 E(IMPR)=147.899 E(VDW )=605.947 E(ELEC)=-14009.551 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=34.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.264 E(kin)=50.055 temperature=3.862 | | Etotal =62.557 grad(E)=0.281 E(BOND)=35.321 E(ANGL)=33.903 | | E(DIHE)=5.776 E(IMPR)=8.105 E(VDW )=48.115 E(ELEC)=76.399 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=4.158 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1996.072 E(kin)=6485.704 temperature=500.422 | | Etotal =-8481.776 grad(E)=34.566 E(BOND)=2034.086 E(ANGL)=1566.365 | | E(DIHE)=1014.357 E(IMPR)=142.698 E(VDW )=730.844 E(ELEC)=-14013.660 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=38.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=391.059 E(kin)=50.817 temperature=3.921 | | Etotal =389.510 grad(E)=0.571 E(BOND)=61.398 E(ANGL)=45.731 | | E(DIHE)=66.775 E(IMPR)=8.780 E(VDW )=112.846 E(ELEC)=223.817 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=7.886 | | 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 474297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2225.900 E(kin)=6486.408 temperature=500.477 | | Etotal =-8712.308 grad(E)=33.558 E(BOND)=1927.418 E(ANGL)=1506.684 | | E(DIHE)=978.344 E(IMPR)=147.688 E(VDW )=582.086 E(ELEC)=-13904.901 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=45.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.799 E(kin)=6485.451 temperature=500.403 | | Etotal =-8696.250 grad(E)=34.372 E(BOND)=1993.882 E(ANGL)=1531.870 | | E(DIHE)=969.537 E(IMPR)=153.134 E(VDW )=574.509 E(ELEC)=-13962.760 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=39.201 | | 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)=34.013 E(kin)=45.708 temperature=3.527 | | Etotal =55.358 grad(E)=0.463 E(BOND)=31.541 E(ANGL)=40.317 | | E(DIHE)=4.860 E(IMPR)=6.040 E(VDW )=19.858 E(ELEC)=34.519 | | E(HARM)=0.000 E(CDIH)=3.044 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 1200 steps ----------------------------- | E(kin)+E(total)=-2005.019 E(kin)=6485.694 temperature=500.422 | | Etotal =-8490.712 grad(E)=34.558 E(BOND)=2032.411 E(ANGL)=1564.928 | | E(DIHE)=1012.490 E(IMPR)=143.133 E(VDW )=724.330 E(ELEC)=-14011.540 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=38.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=385.285 E(kin)=50.614 temperature=3.905 | | Etotal =383.876 grad(E)=0.568 E(BOND)=60.980 E(ANGL)=46.037 | | E(DIHE)=65.987 E(IMPR)=8.930 E(VDW )=114.874 E(ELEC)=219.454 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=7.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2155.518 E(kin)=6453.097 temperature=497.906 | | Etotal =-8608.614 grad(E)=34.188 E(BOND)=1997.920 E(ANGL)=1572.761 | | E(DIHE)=958.642 E(IMPR)=145.588 E(VDW )=599.601 E(ELEC)=-13939.461 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=52.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2156.514 E(kin)=6472.213 temperature=499.381 | | Etotal =-8628.727 grad(E)=34.431 E(BOND)=1992.956 E(ANGL)=1547.417 | | E(DIHE)=964.526 E(IMPR)=142.072 E(VDW )=611.493 E(ELEC)=-13937.366 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=45.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.849 E(kin)=51.055 temperature=3.939 | | Etotal =55.117 grad(E)=0.495 E(BOND)=38.952 E(ANGL)=52.620 | | E(DIHE)=8.769 E(IMPR)=4.977 E(VDW )=22.168 E(ELEC)=36.707 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=11.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2011.078 E(kin)=6485.154 temperature=500.380 | | Etotal =-8496.233 grad(E)=34.552 E(BOND)=2030.833 E(ANGL)=1564.227 | | E(DIHE)=1010.571 E(IMPR)=143.090 E(VDW )=719.816 E(ELEC)=-14008.573 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=39.121 | | 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 1250 steps ----------------------- | E(kin)+E(total)=378.705 E(kin)=50.701 temperature=3.912 | | Etotal =377.252 grad(E)=0.566 E(BOND)=60.748 E(ANGL)=46.445 | | E(DIHE)=65.357 E(IMPR)=8.809 E(VDW )=114.790 E(ELEC)=215.636 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=8.153 | | 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 473985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2169.474 E(kin)=6455.639 temperature=498.103 | | Etotal =-8625.113 grad(E)=34.540 E(BOND)=1985.537 E(ANGL)=1557.438 | | E(DIHE)=988.547 E(IMPR)=132.982 E(VDW )=564.261 E(ELEC)=-13902.176 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=44.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.339 E(kin)=6483.501 temperature=500.252 | | Etotal =-8642.840 grad(E)=34.330 E(BOND)=1989.468 E(ANGL)=1550.063 | | E(DIHE)=970.677 E(IMPR)=140.852 E(VDW )=592.910 E(ELEC)=-13927.104 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=36.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.439 E(kin)=63.324 temperature=4.886 | | Etotal =70.939 grad(E)=0.609 E(BOND)=31.048 E(ANGL)=43.051 | | E(DIHE)=11.953 E(IMPR)=5.644 E(VDW )=37.364 E(ELEC)=47.651 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=5.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2016.781 E(kin)=6485.091 temperature=500.375 | | Etotal =-8501.872 grad(E)=34.544 E(BOND)=2029.242 E(ANGL)=1563.682 | | E(DIHE)=1009.037 E(IMPR)=143.004 E(VDW )=714.935 E(ELEC)=-14005.439 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=39.004 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=372.501 E(kin)=51.245 temperature=3.954 | | Etotal =371.260 grad(E)=0.569 E(BOND)=60.405 E(ANGL)=46.399 | | E(DIHE)=64.588 E(IMPR)=8.719 E(VDW )=115.409 E(ELEC)=212.234 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2181.622 E(kin)=6402.864 temperature=494.031 | | Etotal =-8584.486 grad(E)=34.684 E(BOND)=1990.537 E(ANGL)=1582.030 | | E(DIHE)=970.048 E(IMPR)=134.164 E(VDW )=609.673 E(ELEC)=-13909.779 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=35.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.960 E(kin)=6481.160 temperature=500.072 | | Etotal =-8712.120 grad(E)=34.255 E(BOND)=1984.905 E(ANGL)=1520.074 | | E(DIHE)=970.428 E(IMPR)=137.878 E(VDW )=603.139 E(ELEC)=-13967.486 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=35.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.237 E(kin)=53.170 temperature=4.102 | | Etotal =62.754 grad(E)=0.480 E(BOND)=33.076 E(ANGL)=42.026 | | E(DIHE)=6.398 E(IMPR)=6.315 E(VDW )=11.703 E(ELEC)=52.386 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2024.713 E(kin)=6484.945 temperature=500.364 | | Etotal =-8509.659 grad(E)=34.533 E(BOND)=2027.600 E(ANGL)=1562.067 | | E(DIHE)=1007.607 E(IMPR)=142.814 E(VDW )=710.795 E(ELEC)=-14004.034 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=38.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=367.835 E(kin)=51.323 temperature=3.960 | | Etotal =366.676 grad(E)=0.569 E(BOND)=60.202 E(ANGL)=46.972 | | E(DIHE)=63.811 E(IMPR)=8.696 E(VDW )=115.225 E(ELEC)=208.633 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=8.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2266.650 E(kin)=6424.100 temperature=495.669 | | Etotal =-8690.750 grad(E)=34.855 E(BOND)=1980.826 E(ANGL)=1579.042 | | E(DIHE)=973.879 E(IMPR)=140.156 E(VDW )=580.455 E(ELEC)=-13983.341 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=32.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.554 E(kin)=6492.636 temperature=500.957 | | Etotal =-8666.191 grad(E)=34.336 E(BOND)=1991.425 E(ANGL)=1527.489 | | E(DIHE)=971.513 E(IMPR)=139.817 E(VDW )=579.654 E(ELEC)=-13920.724 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=40.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.207 E(kin)=46.316 temperature=3.574 | | Etotal =71.762 grad(E)=0.413 E(BOND)=31.167 E(ANGL)=40.897 | | E(DIHE)=5.675 E(IMPR)=8.865 E(VDW )=22.327 E(ELEC)=36.575 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=8.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2030.029 E(kin)=6485.220 temperature=500.385 | | Etotal =-8515.249 grad(E)=34.526 E(BOND)=2026.308 E(ANGL)=1560.832 | | E(DIHE)=1006.318 E(IMPR)=142.707 E(VDW )=706.111 E(ELEC)=-14001.058 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=38.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=362.362 E(kin)=51.172 temperature=3.948 | | Etotal =361.493 grad(E)=0.565 E(BOND)=59.788 E(ANGL)=47.207 | | E(DIHE)=63.027 E(IMPR)=8.720 E(VDW )=115.813 E(ELEC)=205.572 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=8.033 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2238.178 E(kin)=6490.131 temperature=500.764 | | Etotal =-8728.309 grad(E)=34.146 E(BOND)=1914.364 E(ANGL)=1580.352 | | E(DIHE)=971.148 E(IMPR)=145.198 E(VDW )=582.044 E(ELEC)=-13950.055 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=23.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2293.111 E(kin)=6477.082 temperature=499.757 | | Etotal =-8770.193 grad(E)=34.132 E(BOND)=1968.556 E(ANGL)=1530.807 | | E(DIHE)=961.226 E(IMPR)=139.410 E(VDW )=604.585 E(ELEC)=-14016.464 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=36.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.269 E(kin)=44.533 temperature=3.436 | | Etotal =52.455 grad(E)=0.425 E(BOND)=33.596 E(ANGL)=32.909 | | E(DIHE)=6.126 E(IMPR)=5.890 E(VDW )=28.040 E(ELEC)=56.656 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2039.101 E(kin)=6484.939 temperature=500.363 | | Etotal =-8524.040 grad(E)=34.513 E(BOND)=2024.316 E(ANGL)=1559.797 | | E(DIHE)=1004.763 E(IMPR)=142.594 E(VDW )=702.610 E(ELEC)=-14001.589 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=38.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=359.305 E(kin)=50.979 temperature=3.933 | | Etotal =358.371 grad(E)=0.566 E(BOND)=60.011 E(ANGL)=47.107 | | E(DIHE)=62.485 E(IMPR)=8.658 E(VDW )=115.414 E(ELEC)=202.290 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=7.968 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2260.710 E(kin)=6433.622 temperature=496.404 | | Etotal =-8694.332 grad(E)=34.485 E(BOND)=1992.904 E(ANGL)=1560.750 | | E(DIHE)=951.993 E(IMPR)=136.319 E(VDW )=600.838 E(ELEC)=-13973.190 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=30.167 | | 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)=-2231.749 E(kin)=6482.579 temperature=500.181 | | Etotal =-8714.327 grad(E)=34.201 E(BOND)=1980.598 E(ANGL)=1541.769 | | E(DIHE)=966.680 E(IMPR)=136.187 E(VDW )=585.325 E(ELEC)=-13959.652 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=31.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.538 E(kin)=39.893 temperature=3.078 | | Etotal =43.381 grad(E)=0.340 E(BOND)=42.379 E(ANGL)=35.519 | | E(DIHE)=8.806 E(IMPR)=7.910 E(VDW )=22.494 E(ELEC)=23.224 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2045.522 E(kin)=6484.861 temperature=500.357 | | Etotal =-8530.383 grad(E)=34.502 E(BOND)=2022.859 E(ANGL)=1559.196 | | E(DIHE)=1003.493 E(IMPR)=142.380 E(VDW )=698.701 E(ELEC)=-14000.192 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=38.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=354.966 E(kin)=50.651 temperature=3.908 | | Etotal =354.088 grad(E)=0.562 E(BOND)=60.022 E(ANGL)=46.878 | | E(DIHE)=61.835 E(IMPR)=8.711 E(VDW )=115.484 E(ELEC)=199.078 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=8.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2185.972 E(kin)=6531.092 temperature=503.924 | | Etotal =-8717.064 grad(E)=34.045 E(BOND)=1964.568 E(ANGL)=1529.360 | | E(DIHE)=970.299 E(IMPR)=133.098 E(VDW )=505.428 E(ELEC)=-13871.924 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=45.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2245.173 E(kin)=6472.197 temperature=499.380 | | Etotal =-8717.370 grad(E)=34.241 E(BOND)=1980.451 E(ANGL)=1547.357 | | E(DIHE)=955.296 E(IMPR)=145.927 E(VDW )=555.541 E(ELEC)=-13952.372 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=45.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.443 E(kin)=44.156 temperature=3.407 | | Etotal =63.899 grad(E)=0.411 E(BOND)=34.693 E(ANGL)=31.724 | | E(DIHE)=9.351 E(IMPR)=8.318 E(VDW )=27.171 E(ELEC)=67.141 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=9.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2051.963 E(kin)=6484.452 temperature=500.326 | | Etotal =-8536.415 grad(E)=34.494 E(BOND)=2021.491 E(ANGL)=1558.814 | | E(DIHE)=1001.939 E(IMPR)=142.495 E(VDW )=694.082 E(ELEC)=-13998.649 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=38.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=351.057 E(kin)=50.504 temperature=3.897 | | Etotal =350.082 grad(E)=0.560 E(BOND)=59.845 E(ANGL)=46.514 | | E(DIHE)=61.446 E(IMPR)=8.721 E(VDW )=116.490 E(ELEC)=196.393 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2089.661 E(kin)=6472.848 temperature=499.430 | | Etotal =-8562.509 grad(E)=34.472 E(BOND)=2049.835 E(ANGL)=1545.214 | | E(DIHE)=956.675 E(IMPR)=142.294 E(VDW )=557.840 E(ELEC)=-13866.238 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=38.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.650 E(kin)=6467.645 temperature=499.029 | | Etotal =-8578.294 grad(E)=34.433 E(BOND)=1989.808 E(ANGL)=1560.261 | | E(DIHE)=963.908 E(IMPR)=143.692 E(VDW )=517.789 E(ELEC)=-13797.828 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=39.756 | | 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)=55.781 E(kin)=37.101 temperature=2.863 | | Etotal =58.582 grad(E)=0.258 E(BOND)=40.954 E(ANGL)=33.036 | | E(DIHE)=4.606 E(IMPR)=5.620 E(VDW )=27.456 E(ELEC)=58.095 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=5.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2053.797 E(kin)=6483.927 temperature=500.285 | | Etotal =-8537.724 grad(E)=34.492 E(BOND)=2020.501 E(ANGL)=1558.859 | | E(DIHE)=1000.750 E(IMPR)=142.532 E(VDW )=688.573 E(ELEC)=-13992.373 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=38.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=345.820 E(kin)=50.224 temperature=3.875 | | Etotal =344.801 grad(E)=0.553 E(BOND)=59.601 E(ANGL)=46.153 | | E(DIHE)=60.844 E(IMPR)=8.643 E(VDW )=118.787 E(ELEC)=196.701 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2174.556 E(kin)=6518.735 temperature=502.971 | | Etotal =-8693.291 grad(E)=33.604 E(BOND)=2000.597 E(ANGL)=1541.478 | | E(DIHE)=959.843 E(IMPR)=156.971 E(VDW )=534.973 E(ELEC)=-13928.673 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=37.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.366 E(kin)=6490.317 temperature=500.778 | | Etotal =-8624.683 grad(E)=34.425 E(BOND)=1995.093 E(ANGL)=1559.365 | | E(DIHE)=970.827 E(IMPR)=146.479 E(VDW )=576.311 E(ELEC)=-13914.798 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.032 E(kin)=45.281 temperature=3.494 | | Etotal =51.470 grad(E)=0.493 E(BOND)=41.483 E(ANGL)=28.283 | | E(DIHE)=11.281 E(IMPR)=12.176 E(VDW )=22.356 E(ELEC)=44.050 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=2.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2056.238 E(kin)=6484.121 temperature=500.300 | | Etotal =-8540.359 grad(E)=34.490 E(BOND)=2019.731 E(ANGL)=1558.875 | | E(DIHE)=999.844 E(IMPR)=142.652 E(VDW )=685.171 E(ELEC)=-13990.023 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=38.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=340.846 E(kin)=50.094 temperature=3.865 | | Etotal =339.982 grad(E)=0.551 E(BOND)=59.294 E(ANGL)=45.714 | | E(DIHE)=60.166 E(IMPR)=8.797 E(VDW )=118.610 E(ELEC)=194.305 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=7.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2172.807 E(kin)=6519.165 temperature=503.004 | | Etotal =-8691.972 grad(E)=33.829 E(BOND)=2014.027 E(ANGL)=1500.848 | | E(DIHE)=967.326 E(IMPR)=149.764 E(VDW )=564.027 E(ELEC)=-13917.708 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=27.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.188 E(kin)=6480.708 temperature=500.037 | | Etotal =-8657.896 grad(E)=34.291 E(BOND)=1988.557 E(ANGL)=1546.256 | | E(DIHE)=963.065 E(IMPR)=149.500 E(VDW )=549.834 E(ELEC)=-13896.249 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=36.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.764 E(kin)=40.064 temperature=3.091 | | Etotal =44.999 grad(E)=0.407 E(BOND)=30.369 E(ANGL)=29.824 | | E(DIHE)=11.483 E(IMPR)=5.665 E(VDW )=29.939 E(ELEC)=33.307 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=7.218 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2059.796 E(kin)=6484.020 temperature=500.292 | | Etotal =-8543.816 grad(E)=34.484 E(BOND)=2018.814 E(ANGL)=1558.504 | | E(DIHE)=998.762 E(IMPR)=142.853 E(VDW )=681.191 E(ELEC)=-13987.264 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=38.680 | | 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 1700 steps ----------------------- | E(kin)+E(total)=336.432 E(kin)=49.831 temperature=3.845 | | Etotal =335.621 grad(E)=0.549 E(BOND)=58.883 E(ANGL)=45.377 | | E(DIHE)=59.632 E(IMPR)=8.798 E(VDW )=119.179 E(ELEC)=192.166 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=7.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2168.254 E(kin)=6502.300 temperature=501.703 | | Etotal =-8670.555 grad(E)=34.035 E(BOND)=1978.146 E(ANGL)=1560.752 | | E(DIHE)=956.252 E(IMPR)=139.188 E(VDW )=607.182 E(ELEC)=-13950.646 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=33.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.051 E(kin)=6479.654 temperature=499.956 | | Etotal =-8642.705 grad(E)=34.390 E(BOND)=1991.047 E(ANGL)=1550.129 | | E(DIHE)=961.468 E(IMPR)=146.659 E(VDW )=620.656 E(ELEC)=-13953.502 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=35.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.771 E(kin)=40.764 temperature=3.145 | | Etotal =44.382 grad(E)=0.436 E(BOND)=33.947 E(ANGL)=33.905 | | E(DIHE)=5.049 E(IMPR)=9.517 E(VDW )=30.918 E(ELEC)=26.763 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2062.746 E(kin)=6483.895 temperature=500.283 | | Etotal =-8546.641 grad(E)=34.481 E(BOND)=2018.021 E(ANGL)=1558.264 | | E(DIHE)=997.696 E(IMPR)=142.962 E(VDW )=679.461 E(ELEC)=-13986.300 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=332.044 E(kin)=49.600 temperature=3.827 | | Etotal =331.287 grad(E)=0.546 E(BOND)=58.502 E(ANGL)=45.111 | | E(DIHE)=59.108 E(IMPR)=8.842 E(VDW )=118.012 E(ELEC)=189.538 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=7.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2050.841 E(kin)=6402.284 temperature=493.986 | | Etotal =-8453.126 grad(E)=34.977 E(BOND)=2038.686 E(ANGL)=1588.545 | | E(DIHE)=966.717 E(IMPR)=143.362 E(VDW )=627.211 E(ELEC)=-13852.075 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=31.376 | | 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)=-2124.481 E(kin)=6465.338 temperature=498.851 | | Etotal =-8589.820 grad(E)=34.454 E(BOND)=1997.017 E(ANGL)=1535.697 | | E(DIHE)=969.677 E(IMPR)=142.152 E(VDW )=592.645 E(ELEC)=-13868.316 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=37.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.620 E(kin)=47.369 temperature=3.655 | | Etotal =73.296 grad(E)=0.396 E(BOND)=35.197 E(ANGL)=33.641 | | E(DIHE)=6.597 E(IMPR)=4.449 E(VDW )=19.042 E(ELEC)=42.729 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.693 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2064.461 E(kin)=6483.380 temperature=500.243 | | Etotal =-8547.841 grad(E)=34.481 E(BOND)=2017.437 E(ANGL)=1557.637 | | E(DIHE)=996.918 E(IMPR)=142.939 E(VDW )=677.050 E(ELEC)=-13983.023 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=38.544 | | 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 1800 steps ----------------------- | E(kin)+E(total)=327.670 E(kin)=49.633 temperature=3.830 | | Etotal =326.959 grad(E)=0.543 E(BOND)=58.084 E(ANGL)=44.985 | | E(DIHE)=58.473 E(IMPR)=8.751 E(VDW )=117.276 E(ELEC)=188.025 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2112.982 E(kin)=6472.651 temperature=499.415 | | Etotal =-8585.632 grad(E)=34.717 E(BOND)=1928.370 E(ANGL)=1568.472 | | E(DIHE)=956.449 E(IMPR)=150.788 E(VDW )=560.311 E(ELEC)=-13812.464 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=54.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2062.099 E(kin)=6489.348 temperature=500.704 | | Etotal =-8551.447 grad(E)=34.629 E(BOND)=2006.515 E(ANGL)=1544.761 | | E(DIHE)=962.405 E(IMPR)=142.916 E(VDW )=523.929 E(ELEC)=-13780.265 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=44.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.572 E(kin)=41.585 temperature=3.209 | | Etotal =50.287 grad(E)=0.314 E(BOND)=37.838 E(ANGL)=39.126 | | E(DIHE)=4.478 E(IMPR)=4.848 E(VDW )=36.051 E(ELEC)=35.073 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=6.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2064.397 E(kin)=6483.541 temperature=500.256 | | Etotal =-8547.938 grad(E)=34.485 E(BOND)=2017.142 E(ANGL)=1557.289 | | E(DIHE)=995.985 E(IMPR)=142.939 E(VDW )=672.911 E(ELEC)=-13977.543 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=38.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=323.239 E(kin)=49.442 temperature=3.815 | | Etotal =322.617 grad(E)=0.538 E(BOND)=57.658 E(ANGL)=44.885 | | E(DIHE)=57.953 E(IMPR)=8.668 E(VDW )=118.464 E(ELEC)=188.447 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=7.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2214.302 E(kin)=6480.353 temperature=500.010 | | Etotal =-8694.655 grad(E)=34.547 E(BOND)=1964.888 E(ANGL)=1519.956 | | E(DIHE)=954.645 E(IMPR)=153.019 E(VDW )=615.977 E(ELEC)=-13940.489 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=29.916 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.438 E(kin)=6493.200 temperature=501.001 | | Etotal =-8652.637 grad(E)=34.483 E(BOND)=1995.261 E(ANGL)=1536.767 | | E(DIHE)=949.774 E(IMPR)=143.445 E(VDW )=598.764 E(ELEC)=-13920.128 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=39.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.093 E(kin)=45.770 temperature=3.532 | | Etotal =60.192 grad(E)=0.377 E(BOND)=37.020 E(ANGL)=30.617 | | E(DIHE)=6.650 E(IMPR)=5.139 E(VDW )=34.047 E(ELEC)=63.326 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2066.898 E(kin)=6483.795 temperature=500.275 | | Etotal =-8550.693 grad(E)=34.485 E(BOND)=2016.566 E(ANGL)=1556.749 | | E(DIHE)=994.769 E(IMPR)=142.952 E(VDW )=670.960 E(ELEC)=-13976.032 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=38.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=319.384 E(kin)=49.374 temperature=3.810 | | Etotal =318.934 grad(E)=0.535 E(BOND)=57.317 E(ANGL)=44.689 | | E(DIHE)=57.672 E(IMPR)=8.595 E(VDW )=117.625 E(ELEC)=186.461 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=7.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2181.805 E(kin)=6462.371 temperature=498.622 | | Etotal =-8644.176 grad(E)=34.393 E(BOND)=1928.748 E(ANGL)=1554.694 | | E(DIHE)=959.074 E(IMPR)=145.196 E(VDW )=647.655 E(ELEC)=-13913.665 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=28.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2205.569 E(kin)=6475.644 temperature=499.646 | | Etotal =-8681.213 grad(E)=34.365 E(BOND)=1984.221 E(ANGL)=1516.586 | | E(DIHE)=953.582 E(IMPR)=145.027 E(VDW )=655.948 E(ELEC)=-13976.687 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=35.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.575 E(kin)=31.627 temperature=2.440 | | Etotal =35.862 grad(E)=0.289 E(BOND)=35.013 E(ANGL)=24.314 | | E(DIHE)=12.090 E(IMPR)=8.446 E(VDW )=21.802 E(ELEC)=27.277 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2070.454 E(kin)=6483.586 temperature=500.259 | | Etotal =-8554.040 grad(E)=34.481 E(BOND)=2015.737 E(ANGL)=1555.720 | | E(DIHE)=993.713 E(IMPR)=143.005 E(VDW )=670.575 E(ELEC)=-13976.048 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=38.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=316.032 E(kin)=49.016 temperature=3.782 | | Etotal =315.546 grad(E)=0.530 E(BOND)=57.084 E(ANGL)=44.737 | | E(DIHE)=57.332 E(IMPR)=8.597 E(VDW )=116.184 E(ELEC)=184.107 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=7.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2045.612 E(kin)=6354.258 temperature=490.280 | | Etotal =-8399.870 grad(E)=35.232 E(BOND)=2020.427 E(ANGL)=1578.404 | | E(DIHE)=987.938 E(IMPR)=154.493 E(VDW )=509.809 E(ELEC)=-13691.610 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=36.885 | | 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)=-2114.135 E(kin)=6462.434 temperature=498.627 | | Etotal =-8576.569 grad(E)=34.479 E(BOND)=1991.299 E(ANGL)=1528.354 | | E(DIHE)=967.944 E(IMPR)=149.928 E(VDW )=553.478 E(ELEC)=-13813.526 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=40.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.472 E(kin)=51.070 temperature=3.940 | | Etotal =67.351 grad(E)=0.545 E(BOND)=41.914 E(ANGL)=38.853 | | E(DIHE)=11.801 E(IMPR)=3.334 E(VDW )=33.399 E(ELEC)=57.914 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=9.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2071.546 E(kin)=6483.058 temperature=500.218 | | Etotal =-8554.603 grad(E)=34.481 E(BOND)=2015.126 E(ANGL)=1555.035 | | E(DIHE)=993.069 E(IMPR)=143.178 E(VDW )=667.648 E(ELEC)=-13971.985 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=38.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=312.193 E(kin)=49.179 temperature=3.795 | | Etotal =311.778 grad(E)=0.530 E(BOND)=56.882 E(ANGL)=44.803 | | E(DIHE)=56.784 E(IMPR)=8.574 E(VDW )=116.290 E(ELEC)=183.782 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=7.904 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4348 SELRPN: 0 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.02300 0.03689 -0.03535 ang. mom. [amu A/ps] : -78484.31077 40599.12175 304784.31934 kin. ener. [Kcal/mol] : 0.81550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 9121 exclusions, 2702 interactions(1-4) and 6419 GB exclusions NBONDS: found 459387 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)=-1131.606 E(kin)=6542.013 temperature=504.767 | | Etotal =-7673.619 grad(E)=34.870 E(BOND)=1990.533 E(ANGL)=1614.127 | | E(DIHE)=1646.563 E(IMPR)=216.290 E(VDW )=509.809 E(ELEC)=-13691.610 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=36.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1500.707 E(kin)=6463.833 temperature=498.735 | | Etotal =-7964.541 grad(E)=35.098 E(BOND)=1978.916 E(ANGL)=1554.018 | | E(DIHE)=1513.488 E(IMPR)=170.032 E(VDW )=553.313 E(ELEC)=-13779.211 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=38.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1359.800 E(kin)=6524.917 temperature=503.448 | | Etotal =-7884.716 grad(E)=35.121 E(BOND)=2007.739 E(ANGL)=1574.814 | | E(DIHE)=1547.896 E(IMPR)=186.639 E(VDW )=504.021 E(ELEC)=-13753.930 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=41.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.111 E(kin)=48.817 temperature=3.767 | | Etotal =122.172 grad(E)=0.348 E(BOND)=43.093 E(ANGL)=37.652 | | E(DIHE)=29.148 E(IMPR)=16.003 E(VDW )=20.284 E(ELEC)=52.367 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=4.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1424.672 E(kin)=6454.027 temperature=497.978 | | Etotal =-7878.698 grad(E)=35.632 E(BOND)=2005.551 E(ANGL)=1598.129 | | E(DIHE)=1502.990 E(IMPR)=182.382 E(VDW )=645.821 E(ELEC)=-13859.361 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=39.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1441.978 E(kin)=6471.977 temperature=499.363 | | Etotal =-7913.955 grad(E)=35.082 E(BOND)=2006.041 E(ANGL)=1573.587 | | E(DIHE)=1501.966 E(IMPR)=183.349 E(VDW )=577.271 E(ELEC)=-13803.844 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=41.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.161 E(kin)=34.776 temperature=2.683 | | Etotal =48.452 grad(E)=0.288 E(BOND)=34.912 E(ANGL)=28.200 | | E(DIHE)=7.430 E(IMPR)=4.185 E(VDW )=24.735 E(ELEC)=46.610 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=6.125 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1400.889 E(kin)=6498.447 temperature=501.406 | | Etotal =-7899.336 grad(E)=35.101 E(BOND)=2006.890 E(ANGL)=1574.200 | | E(DIHE)=1524.931 E(IMPR)=184.994 E(VDW )=540.646 E(ELEC)=-13778.887 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=41.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.931 E(kin)=49.968 temperature=3.855 | | Etotal =94.077 grad(E)=0.320 E(BOND)=39.226 E(ANGL)=33.269 | | E(DIHE)=31.302 E(IMPR)=11.811 E(VDW )=43.047 E(ELEC)=55.500 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=5.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1480.071 E(kin)=6438.665 temperature=496.793 | | Etotal =-7918.736 grad(E)=35.394 E(BOND)=1955.093 E(ANGL)=1632.565 | | E(DIHE)=1475.938 E(IMPR)=180.917 E(VDW )=571.919 E(ELEC)=-13788.599 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=47.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1486.616 E(kin)=6486.125 temperature=500.455 | | Etotal =-7972.741 grad(E)=35.019 E(BOND)=2002.078 E(ANGL)=1573.915 | | E(DIHE)=1498.481 E(IMPR)=173.075 E(VDW )=586.604 E(ELEC)=-13853.301 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=41.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.039 E(kin)=38.686 temperature=2.985 | | Etotal =49.384 grad(E)=0.261 E(BOND)=38.864 E(ANGL)=41.081 | | E(DIHE)=7.170 E(IMPR)=4.772 E(VDW )=49.878 E(ELEC)=52.485 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=8.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1429.465 E(kin)=6494.340 temperature=501.089 | | Etotal =-7923.804 grad(E)=35.074 E(BOND)=2005.286 E(ANGL)=1574.105 | | E(DIHE)=1516.114 E(IMPR)=181.021 E(VDW )=555.965 E(ELEC)=-13803.692 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=41.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.092 E(kin)=46.874 temperature=3.617 | | Etotal =88.942 grad(E)=0.304 E(BOND)=39.171 E(ANGL)=36.062 | | E(DIHE)=28.737 E(IMPR)=11.497 E(VDW )=50.339 E(ELEC)=64.825 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=6.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1503.230 E(kin)=6446.750 temperature=497.417 | | Etotal =-7949.980 grad(E)=35.491 E(BOND)=2039.774 E(ANGL)=1585.342 | | E(DIHE)=1527.378 E(IMPR)=166.435 E(VDW )=542.773 E(ELEC)=-13849.436 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=34.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1475.991 E(kin)=6483.818 temperature=500.277 | | Etotal =-7959.809 grad(E)=35.103 E(BOND)=2005.418 E(ANGL)=1603.323 | | E(DIHE)=1497.145 E(IMPR)=174.177 E(VDW )=579.799 E(ELEC)=-13873.425 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=48.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.131 E(kin)=42.582 temperature=3.286 | | Etotal =45.005 grad(E)=0.289 E(BOND)=35.501 E(ANGL)=30.542 | | E(DIHE)=14.710 E(IMPR)=3.737 E(VDW )=35.857 E(ELEC)=28.731 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=9.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1441.096 E(kin)=6491.709 temperature=500.886 | | Etotal =-7932.805 grad(E)=35.081 E(BOND)=2005.319 E(ANGL)=1581.410 | | E(DIHE)=1511.372 E(IMPR)=179.310 E(VDW )=561.924 E(ELEC)=-13821.125 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=43.451 | | 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 200 steps ----------------------- | E(kin)+E(total)=87.726 E(kin)=46.065 temperature=3.554 | | Etotal =81.746 grad(E)=0.301 E(BOND)=38.287 E(ANGL)=36.995 | | E(DIHE)=27.220 E(IMPR)=10.555 E(VDW )=48.254 E(ELEC)=65.344 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.03353 0.01427 -0.02313 ang. mom. [amu A/ps] : -64460.15506-120881.57368-196871.14436 kin. ener. [Kcal/mol] : 0.48396 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-1626.098 E(kin)=6247.397 temperature=482.035 | | Etotal =-7873.495 grad(E)=35.122 E(BOND)=2010.985 E(ANGL)=1624.042 | | E(DIHE)=1527.378 E(IMPR)=233.009 E(VDW )=542.773 E(ELEC)=-13849.436 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=34.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2007.123 E(kin)=6217.295 temperature=479.713 | | Etotal =-8224.418 grad(E)=34.278 E(BOND)=1858.463 E(ANGL)=1545.035 | | E(DIHE)=1497.080 E(IMPR)=188.847 E(VDW )=563.410 E(ELEC)=-13927.677 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=48.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1890.602 E(kin)=6202.037 temperature=478.535 | | Etotal =-8092.639 grad(E)=34.458 E(BOND)=1945.796 E(ANGL)=1577.290 | | E(DIHE)=1512.097 E(IMPR)=202.888 E(VDW )=564.487 E(ELEC)=-13947.772 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=48.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.096 E(kin)=48.472 temperature=3.740 | | Etotal =67.385 grad(E)=0.274 E(BOND)=43.201 E(ANGL)=32.203 | | E(DIHE)=15.093 E(IMPR)=12.379 E(VDW )=15.557 E(ELEC)=30.478 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2104.124 E(kin)=6116.159 temperature=471.909 | | Etotal =-8220.283 grad(E)=34.608 E(BOND)=1904.777 E(ANGL)=1532.172 | | E(DIHE)=1501.799 E(IMPR)=185.190 E(VDW )=573.635 E(ELEC)=-13964.072 | | E(HARM)=0.000 E(CDIH)=2.320 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.360 E(kin)=6166.516 temperature=475.795 | | Etotal =-8257.876 grad(E)=34.194 E(BOND)=1924.927 E(ANGL)=1518.201 | | E(DIHE)=1499.701 E(IMPR)=183.254 E(VDW )=572.823 E(ELEC)=-14002.047 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=41.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.492 E(kin)=40.580 temperature=3.131 | | Etotal =48.438 grad(E)=0.319 E(BOND)=36.325 E(ANGL)=37.590 | | E(DIHE)=5.696 E(IMPR)=6.467 E(VDW )=16.684 E(ELEC)=31.086 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=5.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1990.981 E(kin)=6184.277 temperature=477.165 | | Etotal =-8175.258 grad(E)=34.326 E(BOND)=1935.361 E(ANGL)=1547.746 | | E(DIHE)=1505.899 E(IMPR)=193.071 E(VDW )=568.655 E(ELEC)=-13974.910 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=45.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.086 E(kin)=48.100 temperature=3.711 | | Etotal =101.338 grad(E)=0.325 E(BOND)=41.253 E(ANGL)=45.803 | | E(DIHE)=12.982 E(IMPR)=13.925 E(VDW )=16.661 E(ELEC)=41.037 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=6.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2024.372 E(kin)=6191.940 temperature=477.756 | | Etotal =-8216.312 grad(E)=34.429 E(BOND)=1864.803 E(ANGL)=1541.727 | | E(DIHE)=1507.506 E(IMPR)=212.518 E(VDW )=590.703 E(ELEC)=-13973.315 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=38.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.551 E(kin)=6148.144 temperature=474.377 | | Etotal =-8225.695 grad(E)=34.226 E(BOND)=1926.176 E(ANGL)=1534.764 | | E(DIHE)=1509.652 E(IMPR)=195.881 E(VDW )=594.561 E(ELEC)=-14030.879 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=40.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.639 E(kin)=31.642 temperature=2.441 | | Etotal =38.716 grad(E)=0.178 E(BOND)=44.310 E(ANGL)=32.584 | | E(DIHE)=6.572 E(IMPR)=13.032 E(VDW )=26.200 E(ELEC)=41.921 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=8.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2019.838 E(kin)=6172.232 temperature=476.236 | | Etotal =-8192.070 grad(E)=34.293 E(BOND)=1932.299 E(ANGL)=1543.418 | | E(DIHE)=1507.150 E(IMPR)=194.008 E(VDW )=577.290 E(ELEC)=-13993.566 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=43.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.324 E(kin)=46.543 temperature=3.591 | | Etotal =88.945 grad(E)=0.288 E(BOND)=42.517 E(ANGL)=42.308 | | E(DIHE)=11.397 E(IMPR)=13.698 E(VDW )=23.727 E(ELEC)=49.037 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=7.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2043.388 E(kin)=6177.502 temperature=476.642 | | Etotal =-8220.890 grad(E)=34.049 E(BOND)=1886.531 E(ANGL)=1500.638 | | E(DIHE)=1517.538 E(IMPR)=177.827 E(VDW )=562.132 E(ELEC)=-13905.876 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.803 E(kin)=6157.058 temperature=475.065 | | Etotal =-8209.861 grad(E)=34.229 E(BOND)=1921.534 E(ANGL)=1510.745 | | E(DIHE)=1515.575 E(IMPR)=200.886 E(VDW )=616.589 E(ELEC)=-14014.806 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=35.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.987 E(kin)=35.764 temperature=2.759 | | Etotal =39.699 grad(E)=0.235 E(BOND)=41.885 E(ANGL)=24.621 | | E(DIHE)=5.196 E(IMPR)=7.444 E(VDW )=25.686 E(ELEC)=52.740 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2028.079 E(kin)=6168.439 temperature=475.943 | | Etotal =-8196.518 grad(E)=34.277 E(BOND)=1929.608 E(ANGL)=1535.250 | | E(DIHE)=1509.256 E(IMPR)=195.727 E(VDW )=587.115 E(ELEC)=-13998.876 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=41.769 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.435 E(kin)=44.583 temperature=3.440 | | Etotal =79.917 grad(E)=0.277 E(BOND)=42.616 E(ANGL)=41.160 | | E(DIHE)=10.839 E(IMPR)=12.785 E(VDW )=29.610 E(ELEC)=50.827 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=8.213 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00242 0.07374 -0.05036 ang. mom. [amu A/ps] : 105514.23003 42288.70881-272819.43911 kin. ener. [Kcal/mol] : 2.07315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-2449.310 E(kin)=5690.735 temperature=439.084 | | Etotal =-8140.045 grad(E)=33.762 E(BOND)=1861.362 E(ANGL)=1535.522 | | E(DIHE)=1517.538 E(IMPR)=248.958 E(VDW )=562.132 E(ELEC)=-13905.876 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2656.437 E(kin)=5893.299 temperature=454.714 | | Etotal =-8549.735 grad(E)=33.075 E(BOND)=1818.932 E(ANGL)=1442.837 | | E(DIHE)=1511.011 E(IMPR)=216.145 E(VDW )=574.654 E(ELEC)=-14152.487 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=36.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2517.076 E(kin)=5862.310 temperature=452.323 | | Etotal =-8379.386 grad(E)=33.066 E(BOND)=1850.536 E(ANGL)=1425.852 | | E(DIHE)=1510.586 E(IMPR)=226.957 E(VDW )=606.496 E(ELEC)=-14042.355 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=39.069 | | 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 50 steps ----------------------- | E(kin)+E(total)=80.780 E(kin)=61.761 temperature=4.765 | | Etotal =109.615 grad(E)=0.507 E(BOND)=47.420 E(ANGL)=36.474 | | E(DIHE)=12.285 E(IMPR)=17.097 E(VDW )=31.473 E(ELEC)=80.265 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2666.095 E(kin)=5859.780 temperature=452.127 | | Etotal =-8525.875 grad(E)=32.755 E(BOND)=1841.152 E(ANGL)=1410.844 | | E(DIHE)=1497.171 E(IMPR)=209.907 E(VDW )=602.415 E(ELEC)=-14130.860 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=36.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.427 E(kin)=5831.786 temperature=449.968 | | Etotal =-8514.213 grad(E)=32.843 E(BOND)=1834.391 E(ANGL)=1408.844 | | E(DIHE)=1509.351 E(IMPR)=208.603 E(VDW )=597.062 E(ELEC)=-14116.464 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=40.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.774 E(kin)=51.283 temperature=3.957 | | Etotal =51.153 grad(E)=0.401 E(BOND)=49.319 E(ANGL)=36.508 | | E(DIHE)=7.692 E(IMPR)=11.422 E(VDW )=26.537 E(ELEC)=41.648 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2599.751 E(kin)=5847.048 temperature=451.145 | | Etotal =-8446.799 grad(E)=32.955 E(BOND)=1842.463 E(ANGL)=1417.348 | | E(DIHE)=1509.969 E(IMPR)=217.780 E(VDW )=601.779 E(ELEC)=-14079.410 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=39.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.894 E(kin)=58.780 temperature=4.535 | | Etotal =108.906 grad(E)=0.471 E(BOND)=49.048 E(ANGL)=37.469 | | E(DIHE)=10.268 E(IMPR)=17.193 E(VDW )=29.490 E(ELEC)=73.902 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=5.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2785.235 E(kin)=5870.127 temperature=452.926 | | Etotal =-8655.362 grad(E)=32.623 E(BOND)=1769.087 E(ANGL)=1403.315 | | E(DIHE)=1502.656 E(IMPR)=212.704 E(VDW )=597.073 E(ELEC)=-14183.988 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=40.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.840 E(kin)=5847.342 temperature=451.168 | | Etotal =-8594.182 grad(E)=32.742 E(BOND)=1822.496 E(ANGL)=1414.311 | | E(DIHE)=1501.958 E(IMPR)=212.736 E(VDW )=573.014 E(ELEC)=-14164.061 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=41.005 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.811 E(kin)=38.275 temperature=2.953 | | Etotal =42.531 grad(E)=0.285 E(BOND)=38.169 E(ANGL)=31.336 | | E(DIHE)=8.541 E(IMPR)=5.533 E(VDW )=14.872 E(ELEC)=44.726 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2648.781 E(kin)=5847.146 temperature=451.153 | | Etotal =-8495.927 grad(E)=32.884 E(BOND)=1835.808 E(ANGL)=1416.336 | | E(DIHE)=1507.299 E(IMPR)=216.099 E(VDW )=592.191 E(ELEC)=-14107.627 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=40.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.231 E(kin)=52.837 temperature=4.077 | | Etotal =115.486 grad(E)=0.430 E(BOND)=46.669 E(ANGL)=35.571 | | E(DIHE)=10.434 E(IMPR)=14.592 E(VDW )=28.937 E(ELEC)=76.813 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=4.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2866.253 E(kin)=5894.641 temperature=454.817 | | Etotal =-8760.894 grad(E)=32.219 E(BOND)=1791.916 E(ANGL)=1388.798 | | E(DIHE)=1498.211 E(IMPR)=210.091 E(VDW )=756.934 E(ELEC)=-14456.012 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=46.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2800.637 E(kin)=5842.224 temperature=450.773 | | Etotal =-8642.860 grad(E)=32.710 E(BOND)=1827.181 E(ANGL)=1417.332 | | E(DIHE)=1505.385 E(IMPR)=207.405 E(VDW )=673.846 E(ELEC)=-14323.914 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=46.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.549 E(kin)=33.502 temperature=2.585 | | Etotal =46.602 grad(E)=0.260 E(BOND)=36.573 E(ANGL)=23.937 | | E(DIHE)=4.566 E(IMPR)=4.876 E(VDW )=60.637 E(ELEC)=93.775 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2686.745 E(kin)=5845.915 temperature=451.058 | | Etotal =-8532.660 grad(E)=32.840 E(BOND)=1833.651 E(ANGL)=1416.585 | | E(DIHE)=1506.820 E(IMPR)=213.925 E(VDW )=612.605 E(ELEC)=-14161.699 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=41.670 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.756 E(kin)=48.775 temperature=3.763 | | Etotal =120.805 grad(E)=0.401 E(BOND)=44.518 E(ANGL)=33.052 | | E(DIHE)=9.356 E(IMPR)=13.409 E(VDW )=52.890 E(ELEC)=124.076 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00270 0.01564 0.00979 ang. mom. [amu A/ps] :-102390.26161-108469.62889-119644.05475 kin. ener. [Kcal/mol] : 0.09037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-3162.819 E(kin)=5499.714 temperature=424.346 | | Etotal =-8662.533 grad(E)=31.998 E(BOND)=1769.590 E(ANGL)=1425.449 | | E(DIHE)=1498.211 E(IMPR)=294.128 E(VDW )=756.934 E(ELEC)=-14456.012 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=46.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3340.638 E(kin)=5628.137 temperature=434.254 | | Etotal =-8968.775 grad(E)=31.365 E(BOND)=1693.727 E(ANGL)=1326.235 | | E(DIHE)=1494.673 E(IMPR)=222.184 E(VDW )=675.223 E(ELEC)=-14434.726 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=48.377 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3310.168 E(kin)=5532.256 temperature=426.856 | | Etotal =-8842.424 grad(E)=32.122 E(BOND)=1773.675 E(ANGL)=1357.842 | | E(DIHE)=1505.501 E(IMPR)=242.438 E(VDW )=680.677 E(ELEC)=-14448.628 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=44.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.434 E(kin)=52.896 temperature=4.081 | | Etotal =72.987 grad(E)=0.329 E(BOND)=30.178 E(ANGL)=42.757 | | E(DIHE)=5.174 E(IMPR)=22.394 E(VDW )=20.657 E(ELEC)=34.256 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=5.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3368.510 E(kin)=5519.521 temperature=425.874 | | Etotal =-8888.031 grad(E)=31.819 E(BOND)=1776.626 E(ANGL)=1362.665 | | E(DIHE)=1507.185 E(IMPR)=228.265 E(VDW )=712.899 E(ELEC)=-14509.045 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=32.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3398.787 E(kin)=5509.875 temperature=425.130 | | Etotal =-8908.662 grad(E)=31.988 E(BOND)=1767.730 E(ANGL)=1333.423 | | E(DIHE)=1513.727 E(IMPR)=228.419 E(VDW )=674.082 E(ELEC)=-14468.546 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=39.197 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.336 E(kin)=38.711 temperature=2.987 | | Etotal =42.708 grad(E)=0.332 E(BOND)=25.558 E(ANGL)=34.709 | | E(DIHE)=7.837 E(IMPR)=8.766 E(VDW )=33.016 E(ELEC)=39.396 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.693 | | 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)=-3354.477 E(kin)=5521.066 temperature=425.993 | | Etotal =-8875.543 grad(E)=32.055 E(BOND)=1770.702 E(ANGL)=1345.633 | | E(DIHE)=1509.614 E(IMPR)=235.429 E(VDW )=677.380 E(ELEC)=-14458.587 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=41.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=71.976 E(kin)=47.681 temperature=3.679 | | Etotal =68.355 grad(E)=0.337 E(BOND)=28.121 E(ANGL)=40.811 | | E(DIHE)=7.811 E(IMPR)=18.393 E(VDW )=27.736 E(ELEC)=38.235 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=5.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3477.197 E(kin)=5510.878 temperature=425.207 | | Etotal =-8988.074 grad(E)=31.926 E(BOND)=1763.885 E(ANGL)=1360.438 | | E(DIHE)=1501.588 E(IMPR)=230.355 E(VDW )=653.844 E(ELEC)=-14545.261 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=45.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3423.690 E(kin)=5522.009 temperature=426.066 | | Etotal =-8945.699 grad(E)=31.947 E(BOND)=1766.684 E(ANGL)=1343.366 | | E(DIHE)=1506.112 E(IMPR)=222.995 E(VDW )=660.231 E(ELEC)=-14488.562 | | E(HARM)=0.000 E(CDIH)=3.137 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.770 E(kin)=30.686 temperature=2.368 | | Etotal =46.761 grad(E)=0.276 E(BOND)=30.862 E(ANGL)=27.410 | | E(DIHE)=10.956 E(IMPR)=7.785 E(VDW )=20.883 E(ELEC)=31.824 | | E(HARM)=0.000 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=5.910 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3377.548 E(kin)=5521.380 temperature=426.017 | | Etotal =-8898.928 grad(E)=32.019 E(BOND)=1769.363 E(ANGL)=1344.877 | | E(DIHE)=1508.447 E(IMPR)=231.284 E(VDW )=671.663 E(ELEC)=-14468.579 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=41.228 | | 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 150 steps ----------------------- | E(kin)+E(total)=70.666 E(kin)=42.775 temperature=3.300 | | Etotal =70.268 grad(E)=0.322 E(BOND)=29.125 E(ANGL)=36.904 | | E(DIHE)=9.133 E(IMPR)=16.736 E(VDW )=26.899 E(ELEC)=38.883 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3564.598 E(kin)=5500.808 temperature=424.430 | | Etotal =-9065.406 grad(E)=31.383 E(BOND)=1744.460 E(ANGL)=1379.229 | | E(DIHE)=1506.748 E(IMPR)=218.539 E(VDW )=818.332 E(ELEC)=-14767.864 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=31.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3516.189 E(kin)=5518.404 temperature=425.788 | | Etotal =-9034.593 grad(E)=31.783 E(BOND)=1762.533 E(ANGL)=1330.027 | | E(DIHE)=1498.955 E(IMPR)=227.358 E(VDW )=732.708 E(ELEC)=-14627.351 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=37.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.938 E(kin)=37.553 temperature=2.898 | | Etotal =42.164 grad(E)=0.299 E(BOND)=29.202 E(ANGL)=31.100 | | E(DIHE)=7.283 E(IMPR)=7.752 E(VDW )=66.958 E(ELEC)=96.869 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=3.635 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3412.208 E(kin)=5520.636 temperature=425.960 | | Etotal =-8932.844 grad(E)=31.960 E(BOND)=1767.655 E(ANGL)=1341.165 | | E(DIHE)=1506.074 E(IMPR)=230.303 E(VDW )=686.925 E(ELEC)=-14508.272 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=40.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=86.492 E(kin)=41.551 temperature=3.206 | | Etotal =87.170 grad(E)=0.333 E(BOND)=29.294 E(ANGL)=36.119 | | E(DIHE)=9.629 E(IMPR)=15.099 E(VDW )=48.603 E(ELEC)=90.589 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=5.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.06326 0.05952 -0.01787 ang. mom. [amu A/ps] :-266864.39641 31941.93680 -75266.16483 kin. ener. [Kcal/mol] : 2.04305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-3709.271 E(kin)=5254.649 temperature=405.437 | | Etotal =-8963.920 grad(E)=31.218 E(BOND)=1723.103 E(ANGL)=1414.656 | | E(DIHE)=1506.748 E(IMPR)=305.955 E(VDW )=818.332 E(ELEC)=-14767.864 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=31.196 | | 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 466954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4133.554 E(kin)=5163.153 temperature=398.377 | | Etotal =-9296.707 grad(E)=31.309 E(BOND)=1744.899 E(ANGL)=1289.516 | | E(DIHE)=1511.972 E(IMPR)=248.677 E(VDW )=704.401 E(ELEC)=-14839.100 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=39.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3977.067 E(kin)=5235.682 temperature=403.973 | | Etotal =-9212.748 grad(E)=31.127 E(BOND)=1716.454 E(ANGL)=1296.241 | | E(DIHE)=1505.898 E(IMPR)=258.976 E(VDW )=738.444 E(ELEC)=-14767.725 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.892 E(kin)=51.293 temperature=3.958 | | Etotal =117.774 grad(E)=0.510 E(BOND)=38.702 E(ANGL)=48.597 | | E(DIHE)=11.661 E(IMPR)=20.458 E(VDW )=37.674 E(ELEC)=32.099 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=6.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4232.713 E(kin)=5174.720 temperature=399.270 | | Etotal =-9407.434 grad(E)=30.970 E(BOND)=1661.374 E(ANGL)=1284.845 | | E(DIHE)=1500.139 E(IMPR)=235.914 E(VDW )=721.507 E(ELEC)=-14848.559 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=33.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4204.595 E(kin)=5196.807 temperature=400.974 | | Etotal =-9401.401 grad(E)=30.719 E(BOND)=1681.201 E(ANGL)=1268.656 | | E(DIHE)=1509.503 E(IMPR)=228.717 E(VDW )=685.650 E(ELEC)=-14820.870 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=42.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.074 E(kin)=33.210 temperature=2.562 | | Etotal =32.652 grad(E)=0.311 E(BOND)=33.228 E(ANGL)=34.670 | | E(DIHE)=7.884 E(IMPR)=10.301 E(VDW )=16.096 E(ELEC)=34.679 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=3.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4090.831 E(kin)=5216.244 temperature=402.474 | | Etotal =-9307.075 grad(E)=30.923 E(BOND)=1698.827 E(ANGL)=1282.449 | | E(DIHE)=1507.701 E(IMPR)=243.846 E(VDW )=712.047 E(ELEC)=-14794.297 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=39.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.533 E(kin)=47.379 temperature=3.656 | | Etotal =127.929 grad(E)=0.469 E(BOND)=40.146 E(ANGL)=44.408 | | E(DIHE)=10.115 E(IMPR)=22.163 E(VDW )=39.192 E(ELEC)=42.692 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=6.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4289.679 E(kin)=5173.378 temperature=399.166 | | Etotal =-9463.057 grad(E)=30.727 E(BOND)=1667.828 E(ANGL)=1232.031 | | E(DIHE)=1517.462 E(IMPR)=232.455 E(VDW )=720.601 E(ELEC)=-14878.295 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=42.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4269.674 E(kin)=5191.165 temperature=400.539 | | Etotal =-9460.839 grad(E)=30.655 E(BOND)=1678.554 E(ANGL)=1238.134 | | E(DIHE)=1509.158 E(IMPR)=227.892 E(VDW )=727.890 E(ELEC)=-14886.275 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=40.526 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.879 E(kin)=31.537 temperature=2.433 | | Etotal =43.089 grad(E)=0.369 E(BOND)=32.937 E(ANGL)=36.287 | | E(DIHE)=7.215 E(IMPR)=6.350 E(VDW )=12.776 E(ELEC)=42.120 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4150.445 E(kin)=5207.884 temperature=401.829 | | Etotal =-9358.329 grad(E)=30.834 E(BOND)=1692.070 E(ANGL)=1267.677 | | E(DIHE)=1508.186 E(IMPR)=238.528 E(VDW )=717.328 E(ELEC)=-14824.957 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=39.804 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.706 E(kin)=44.360 temperature=3.423 | | Etotal =129.551 grad(E)=0.456 E(BOND)=39.082 E(ANGL)=46.798 | | E(DIHE)=9.275 E(IMPR)=19.937 E(VDW )=33.678 E(ELEC)=60.716 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4202.646 E(kin)=5225.938 temperature=403.222 | | Etotal =-9428.584 grad(E)=30.559 E(BOND)=1712.092 E(ANGL)=1227.978 | | E(DIHE)=1500.499 E(IMPR)=260.328 E(VDW )=820.755 E(ELEC)=-14984.466 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=32.254 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4215.532 E(kin)=5174.574 temperature=399.259 | | Etotal =-9390.107 grad(E)=30.742 E(BOND)=1687.983 E(ANGL)=1258.888 | | E(DIHE)=1511.385 E(IMPR)=234.397 E(VDW )=806.998 E(ELEC)=-14934.817 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=42.670 | | 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)=50.697 E(kin)=41.590 temperature=3.209 | | Etotal =58.368 grad(E)=0.383 E(BOND)=36.361 E(ANGL)=41.939 | | E(DIHE)=7.063 E(IMPR)=12.300 E(VDW )=39.401 E(ELEC)=38.319 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=5.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4166.717 E(kin)=5199.557 temperature=401.186 | | Etotal =-9366.274 grad(E)=30.811 E(BOND)=1691.048 E(ANGL)=1265.480 | | E(DIHE)=1508.986 E(IMPR)=237.496 E(VDW )=739.745 E(ELEC)=-14852.422 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=40.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.246 E(kin)=46.003 temperature=3.550 | | Etotal =116.742 grad(E)=0.441 E(BOND)=38.461 E(ANGL)=45.790 | | E(DIHE)=8.884 E(IMPR)=18.415 E(VDW )=52.406 E(ELEC)=73.450 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=6.229 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.02622 -0.02771 -0.00427 ang. mom. [amu A/ps] : 63535.77281 3899.87250 298781.55395 kin. ener. [Kcal/mol] : 0.38288 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-4433.157 E(kin)=4882.635 temperature=376.733 | | Etotal =-9315.792 grad(E)=30.426 E(BOND)=1689.170 E(ANGL)=1259.562 | | E(DIHE)=1500.499 E(IMPR)=364.460 E(VDW )=820.755 E(ELEC)=-14984.466 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=32.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4902.228 E(kin)=4875.342 temperature=376.170 | | Etotal =-9777.570 grad(E)=29.408 E(BOND)=1650.082 E(ANGL)=1184.057 | | E(DIHE)=1509.144 E(IMPR)=238.786 E(VDW )=813.250 E(ELEC)=-15219.142 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=44.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4691.236 E(kin)=4916.876 temperature=379.375 | | Etotal =-9608.112 grad(E)=29.840 E(BOND)=1635.083 E(ANGL)=1204.610 | | E(DIHE)=1506.135 E(IMPR)=261.506 E(VDW )=820.777 E(ELEC)=-15082.914 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=44.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.251 E(kin)=28.524 temperature=2.201 | | Etotal =138.830 grad(E)=0.278 E(BOND)=36.192 E(ANGL)=36.507 | | E(DIHE)=8.157 E(IMPR)=32.043 E(VDW )=28.037 E(ELEC)=76.391 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=7.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4982.516 E(kin)=4902.649 temperature=378.277 | | Etotal =-9885.166 grad(E)=29.402 E(BOND)=1665.044 E(ANGL)=1165.479 | | E(DIHE)=1512.281 E(IMPR)=241.318 E(VDW )=845.807 E(ELEC)=-15352.305 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=33.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4948.930 E(kin)=4871.406 temperature=375.867 | | Etotal =-9820.336 grad(E)=29.430 E(BOND)=1604.054 E(ANGL)=1171.276 | | E(DIHE)=1511.598 E(IMPR)=234.861 E(VDW )=847.067 E(ELEC)=-15233.753 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=41.321 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.332 E(kin)=25.970 temperature=2.004 | | Etotal =33.349 grad(E)=0.138 E(BOND)=33.682 E(ANGL)=29.404 | | E(DIHE)=5.939 E(IMPR)=10.146 E(VDW )=21.832 E(ELEC)=42.468 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=5.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4820.083 E(kin)=4894.141 temperature=377.621 | | Etotal =-9714.224 grad(E)=29.635 E(BOND)=1619.569 E(ANGL)=1187.943 | | E(DIHE)=1508.866 E(IMPR)=248.183 E(VDW )=833.922 E(ELEC)=-15158.333 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=42.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.067 E(kin)=35.509 temperature=2.740 | | Etotal =146.468 grad(E)=0.300 E(BOND)=38.248 E(ANGL)=37.101 | | E(DIHE)=7.640 E(IMPR)=27.246 E(VDW )=28.357 E(ELEC)=97.507 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4987.691 E(kin)=4803.053 temperature=370.593 | | Etotal =-9790.744 grad(E)=29.573 E(BOND)=1651.552 E(ANGL)=1184.703 | | E(DIHE)=1506.713 E(IMPR)=222.688 E(VDW )=837.614 E(ELEC)=-15229.388 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=34.147 | | 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)=-5046.064 E(kin)=4858.156 temperature=374.844 | | Etotal =-9904.220 grad(E)=29.298 E(BOND)=1596.790 E(ANGL)=1166.606 | | E(DIHE)=1514.033 E(IMPR)=239.147 E(VDW )=828.761 E(ELEC)=-15293.692 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=41.626 | | 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)=27.066 E(kin)=36.934 temperature=2.850 | | Etotal =44.977 grad(E)=0.163 E(BOND)=38.940 E(ANGL)=25.051 | | E(DIHE)=9.326 E(IMPR)=13.316 E(VDW )=35.434 E(ELEC)=34.749 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=4.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4895.410 E(kin)=4882.146 temperature=376.695 | | Etotal =-9777.556 grad(E)=29.523 E(BOND)=1611.976 E(ANGL)=1180.831 | | E(DIHE)=1510.588 E(IMPR)=245.171 E(VDW )=832.202 E(ELEC)=-15203.453 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=42.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.782 E(kin)=39.788 temperature=3.070 | | Etotal =151.651 grad(E)=0.307 E(BOND)=39.950 E(ANGL)=35.043 | | E(DIHE)=8.593 E(IMPR)=23.920 E(VDW )=30.992 E(ELEC)=103.983 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=6.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5047.451 E(kin)=4910.222 temperature=378.862 | | Etotal =-9957.673 grad(E)=28.974 E(BOND)=1556.416 E(ANGL)=1204.169 | | E(DIHE)=1512.085 E(IMPR)=221.331 E(VDW )=822.853 E(ELEC)=-15322.982 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=46.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5000.835 E(kin)=4870.059 temperature=375.763 | | Etotal =-9870.894 grad(E)=29.330 E(BOND)=1602.811 E(ANGL)=1186.652 | | E(DIHE)=1504.222 E(IMPR)=213.893 E(VDW )=848.864 E(ELEC)=-15272.427 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=41.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.410 E(kin)=32.941 temperature=2.542 | | Etotal =53.582 grad(E)=0.185 E(BOND)=36.409 E(ANGL)=16.431 | | E(DIHE)=7.502 E(IMPR)=11.013 E(VDW )=20.650 E(ELEC)=64.692 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4921.766 E(kin)=4879.125 temperature=376.462 | | Etotal =-9800.891 grad(E)=29.475 E(BOND)=1609.684 E(ANGL)=1182.286 | | E(DIHE)=1508.997 E(IMPR)=237.351 E(VDW )=836.367 E(ELEC)=-15220.696 | | E(HARM)=0.000 E(CDIH)=2.936 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 200 steps ----------------------- | E(kin)+E(total)=158.628 E(kin)=38.548 temperature=2.974 | | Etotal =139.999 grad(E)=0.294 E(BOND)=39.296 E(ANGL)=31.541 | | E(DIHE)=8.777 E(IMPR)=25.355 E(VDW )=29.649 E(ELEC)=100.238 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=5.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00688 -0.02063 0.02002 ang. mom. [amu A/ps] : 283973.00014-315380.64564 239844.96569 kin. ener. [Kcal/mol] : 0.22709 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-5350.987 E(kin)=4502.662 temperature=347.415 | | Etotal =-9853.649 grad(E)=28.943 E(BOND)=1537.762 E(ANGL)=1238.315 | | E(DIHE)=1512.085 E(IMPR)=309.864 E(VDW )=822.853 E(ELEC)=-15322.982 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=46.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5621.337 E(kin)=4507.538 temperature=347.792 | | Etotal =-10128.875 grad(E)=28.469 E(BOND)=1527.299 E(ANGL)=1177.889 | | E(DIHE)=1518.112 E(IMPR)=254.367 E(VDW )=838.728 E(ELEC)=-15492.260 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=43.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5498.315 E(kin)=4569.584 temperature=352.579 | | Etotal =-10067.899 grad(E)=28.449 E(BOND)=1536.617 E(ANGL)=1146.004 | | E(DIHE)=1516.950 E(IMPR)=247.664 E(VDW )=802.537 E(ELEC)=-15367.086 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=45.581 | | 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)=95.496 E(kin)=31.246 temperature=2.411 | | Etotal =92.831 grad(E)=0.263 E(BOND)=30.216 E(ANGL)=26.561 | | E(DIHE)=3.495 E(IMPR)=21.191 E(VDW )=23.135 E(ELEC)=58.663 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=3.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5739.670 E(kin)=4518.764 temperature=348.658 | | Etotal =-10258.434 grad(E)=28.242 E(BOND)=1544.497 E(ANGL)=1124.396 | | E(DIHE)=1524.829 E(IMPR)=243.386 E(VDW )=826.111 E(ELEC)=-15566.345 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=41.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5707.837 E(kin)=4550.711 temperature=351.123 | | Etotal =-10258.548 grad(E)=28.112 E(BOND)=1522.546 E(ANGL)=1112.663 | | E(DIHE)=1525.464 E(IMPR)=238.093 E(VDW )=851.573 E(ELEC)=-15553.407 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=40.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.801 E(kin)=23.559 temperature=1.818 | | Etotal =44.828 grad(E)=0.145 E(BOND)=23.616 E(ANGL)=22.365 | | E(DIHE)=3.646 E(IMPR)=9.978 E(VDW )=19.354 E(ELEC)=29.823 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=4.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5603.076 E(kin)=4560.148 temperature=351.851 | | Etotal =-10163.224 grad(E)=28.280 E(BOND)=1529.581 E(ANGL)=1129.333 | | E(DIHE)=1521.207 E(IMPR)=242.879 E(VDW )=827.055 E(ELEC)=-15460.246 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=43.278 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.518 E(kin)=29.235 temperature=2.256 | | Etotal =120.002 grad(E)=0.271 E(BOND)=28.016 E(ANGL)=29.678 | | E(DIHE)=5.557 E(IMPR)=17.240 E(VDW )=32.497 E(ELEC)=104.136 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5814.916 E(kin)=4534.822 temperature=349.897 | | Etotal =-10349.737 grad(E)=28.335 E(BOND)=1560.331 E(ANGL)=1097.187 | | E(DIHE)=1524.730 E(IMPR)=238.991 E(VDW )=1014.054 E(ELEC)=-15830.568 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=43.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5794.357 E(kin)=4546.163 temperature=350.772 | | Etotal =-10340.520 grad(E)=28.019 E(BOND)=1512.626 E(ANGL)=1103.410 | | E(DIHE)=1528.661 E(IMPR)=241.916 E(VDW )=866.797 E(ELEC)=-15636.868 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=39.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.493 E(kin)=23.945 temperature=1.848 | | Etotal =35.887 grad(E)=0.220 E(BOND)=26.704 E(ANGL)=22.355 | | E(DIHE)=6.762 E(IMPR)=10.260 E(VDW )=71.253 E(ELEC)=79.250 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=7.712 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5666.836 E(kin)=4555.486 temperature=351.491 | | Etotal =-10222.323 grad(E)=28.193 E(BOND)=1523.930 E(ANGL)=1120.692 | | E(DIHE)=1523.692 E(IMPR)=242.558 E(VDW )=840.302 E(ELEC)=-15519.120 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=41.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.313 E(kin)=28.362 temperature=2.188 | | Etotal =130.441 grad(E)=0.283 E(BOND)=28.720 E(ANGL)=30.051 | | E(DIHE)=6.941 E(IMPR)=15.279 E(VDW )=52.415 E(ELEC)=127.496 | | E(HARM)=0.000 E(CDIH)=1.904 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 | ------------------------------------------------------------------------------- NBONDS: found 479379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5907.506 E(kin)=4524.783 temperature=349.122 | | Etotal =-10432.289 grad(E)=27.972 E(BOND)=1496.334 E(ANGL)=1091.694 | | E(DIHE)=1506.956 E(IMPR)=228.595 E(VDW )=934.594 E(ELEC)=-15739.762 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5884.447 E(kin)=4547.060 temperature=350.841 | | Etotal =-10431.508 grad(E)=27.907 E(BOND)=1513.587 E(ANGL)=1089.970 | | E(DIHE)=1513.216 E(IMPR)=229.161 E(VDW )=973.209 E(ELEC)=-15799.218 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=46.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.632 E(kin)=31.868 temperature=2.459 | | Etotal =39.879 grad(E)=0.332 E(BOND)=29.444 E(ANGL)=23.511 | | E(DIHE)=6.478 E(IMPR)=4.456 E(VDW )=35.029 E(ELEC)=48.324 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=3.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5721.239 E(kin)=4553.380 temperature=351.329 | | Etotal =-10274.619 grad(E)=28.122 E(BOND)=1521.344 E(ANGL)=1113.012 | | E(DIHE)=1521.073 E(IMPR)=239.209 E(VDW )=873.529 E(ELEC)=-15589.144 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=43.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.686 E(kin)=29.504 temperature=2.276 | | Etotal =146.162 grad(E)=0.321 E(BOND)=29.247 E(ANGL)=31.504 | | E(DIHE)=8.197 E(IMPR)=14.618 E(VDW )=75.361 E(ELEC)=165.788 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=5.893 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.04495 0.04023 0.01122 ang. mom. [amu A/ps] : 67090.69814 -86420.31286 -32577.09416 kin. ener. [Kcal/mol] : 0.97808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-6141.458 E(kin)=4188.252 temperature=323.156 | | Etotal =-10329.709 grad(E)=27.989 E(BOND)=1477.636 E(ANGL)=1121.534 | | E(DIHE)=1506.956 E(IMPR)=320.033 E(VDW )=934.594 E(ELEC)=-15739.762 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6453.505 E(kin)=4206.670 temperature=324.577 | | Etotal =-10660.175 grad(E)=27.163 E(BOND)=1469.500 E(ANGL)=1084.961 | | E(DIHE)=1513.794 E(IMPR)=245.585 E(VDW )=909.191 E(ELEC)=-15929.759 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=43.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6325.694 E(kin)=4250.346 temperature=327.947 | | Etotal =-10576.039 grad(E)=27.434 E(BOND)=1456.815 E(ANGL)=1087.024 | | E(DIHE)=1517.034 E(IMPR)=243.353 E(VDW )=906.389 E(ELEC)=-15834.642 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=45.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.309 E(kin)=35.276 temperature=2.722 | | Etotal =95.545 grad(E)=0.312 E(BOND)=30.708 E(ANGL)=20.367 | | E(DIHE)=5.889 E(IMPR)=19.900 E(VDW )=20.515 E(ELEC)=81.320 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=5.744 | | 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 480442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6613.454 E(kin)=4229.610 temperature=326.347 | | Etotal =-10843.064 grad(E)=26.719 E(BOND)=1424.392 E(ANGL)=1072.192 | | E(DIHE)=1522.789 E(IMPR)=210.511 E(VDW )=832.401 E(ELEC)=-15952.508 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=45.123 | | 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)=-6551.392 E(kin)=4232.014 temperature=326.533 | | Etotal =-10783.407 grad(E)=27.066 E(BOND)=1433.443 E(ANGL)=1065.979 | | E(DIHE)=1519.237 E(IMPR)=223.204 E(VDW )=885.695 E(ELEC)=-15957.421 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=43.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.464 E(kin)=24.462 temperature=1.887 | | Etotal =47.518 grad(E)=0.250 E(BOND)=36.139 E(ANGL)=22.910 | | E(DIHE)=5.564 E(IMPR)=10.078 E(VDW )=48.507 E(ELEC)=47.733 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=8.010 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6438.543 E(kin)=4241.180 temperature=327.240 | | Etotal =-10679.723 grad(E)=27.250 E(BOND)=1445.129 E(ANGL)=1076.501 | | E(DIHE)=1518.136 E(IMPR)=233.279 E(VDW )=896.042 E(ELEC)=-15896.032 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=44.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.640 E(kin)=31.708 temperature=2.447 | | Etotal =128.233 grad(E)=0.337 E(BOND)=35.511 E(ANGL)=24.095 | | E(DIHE)=5.834 E(IMPR)=18.716 E(VDW )=38.652 E(ELEC)=90.633 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=7.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6616.526 E(kin)=4183.602 temperature=322.797 | | Etotal =-10800.129 grad(E)=27.064 E(BOND)=1433.239 E(ANGL)=1084.315 | | E(DIHE)=1513.680 E(IMPR)=217.691 E(VDW )=918.545 E(ELEC)=-16013.610 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=45.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6652.936 E(kin)=4211.778 temperature=324.971 | | Etotal =-10864.714 grad(E)=26.889 E(BOND)=1420.495 E(ANGL)=1036.089 | | E(DIHE)=1520.070 E(IMPR)=224.485 E(VDW )=883.363 E(ELEC)=-15997.299 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=45.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.460 E(kin)=34.030 temperature=2.626 | | Etotal =40.384 grad(E)=0.251 E(BOND)=28.126 E(ANGL)=21.293 | | E(DIHE)=5.455 E(IMPR)=10.011 E(VDW )=20.746 E(ELEC)=30.972 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6510.008 E(kin)=4231.379 temperature=326.484 | | Etotal =-10741.387 grad(E)=27.130 E(BOND)=1436.917 E(ANGL)=1063.031 | | E(DIHE)=1518.780 E(IMPR)=230.347 E(VDW )=891.815 E(ELEC)=-15929.788 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=44.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.068 E(kin)=35.333 temperature=2.726 | | Etotal =138.242 grad(E)=0.355 E(BOND)=35.203 E(ANGL)=30.018 | | E(DIHE)=5.783 E(IMPR)=16.856 E(VDW )=34.281 E(ELEC)=89.860 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6616.477 E(kin)=4225.213 temperature=326.008 | | Etotal =-10841.690 grad(E)=27.062 E(BOND)=1383.363 E(ANGL)=1040.273 | | E(DIHE)=1513.322 E(IMPR)=222.223 E(VDW )=897.631 E(ELEC)=-15944.860 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=41.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6647.027 E(kin)=4213.762 temperature=325.124 | | Etotal =-10860.789 grad(E)=26.926 E(BOND)=1430.139 E(ANGL)=1035.582 | | E(DIHE)=1510.227 E(IMPR)=210.686 E(VDW )=942.406 E(ELEC)=-16034.177 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=41.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.441 E(kin)=24.213 temperature=1.868 | | Etotal =27.459 grad(E)=0.163 E(BOND)=33.421 E(ANGL)=20.744 | | E(DIHE)=4.903 E(IMPR)=9.167 E(VDW )=21.993 E(ELEC)=34.751 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=4.981 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6544.262 E(kin)=4226.975 temperature=326.144 | | Etotal =-10771.237 grad(E)=27.079 E(BOND)=1435.223 E(ANGL)=1056.169 | | E(DIHE)=1516.642 E(IMPR)=225.432 E(VDW )=904.463 E(ELEC)=-15955.885 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=44.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.558 E(kin)=33.780 temperature=2.606 | | Etotal =131.129 grad(E)=0.330 E(BOND)=34.890 E(ANGL)=30.408 | | E(DIHE)=6.694 E(IMPR)=17.509 E(VDW )=38.499 E(ELEC)=91.659 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=6.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.00830 -0.04391 0.00456 ang. mom. [amu A/ps] :-234116.93854 -87940.09399 173845.07706 kin. ener. [Kcal/mol] : 0.52421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-6912.098 E(kin)=3830.499 temperature=295.553 | | Etotal =-10742.597 grad(E)=27.188 E(BOND)=1366.745 E(ANGL)=1069.156 | | E(DIHE)=1513.322 E(IMPR)=309.050 E(VDW )=897.631 E(ELEC)=-15944.860 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=41.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7241.732 E(kin)=3929.137 temperature=303.163 | | Etotal =-11170.869 grad(E)=26.001 E(BOND)=1357.448 E(ANGL)=989.612 | | E(DIHE)=1515.851 E(IMPR)=194.198 E(VDW )=922.124 E(ELEC)=-16199.762 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=47.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7100.550 E(kin)=3930.427 temperature=303.263 | | Etotal =-11030.977 grad(E)=26.400 E(BOND)=1387.152 E(ANGL)=998.938 | | E(DIHE)=1512.676 E(IMPR)=225.864 E(VDW )=887.846 E(ELEC)=-16090.469 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=43.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.890 E(kin)=39.906 temperature=3.079 | | Etotal =110.286 grad(E)=0.477 E(BOND)=23.174 E(ANGL)=28.752 | | E(DIHE)=4.366 E(IMPR)=24.139 E(VDW )=19.273 E(ELEC)=76.237 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7431.234 E(kin)=3948.860 temperature=304.685 | | Etotal =-11380.093 grad(E)=25.162 E(BOND)=1372.904 E(ANGL)=937.634 | | E(DIHE)=1515.358 E(IMPR)=209.715 E(VDW )=940.997 E(ELEC)=-16411.299 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=53.581 | | 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)=-7339.050 E(kin)=3910.977 temperature=301.762 | | Etotal =-11250.027 grad(E)=25.988 E(BOND)=1368.673 E(ANGL)=981.439 | | E(DIHE)=1517.157 E(IMPR)=212.149 E(VDW )=933.207 E(ELEC)=-16313.555 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=48.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.822 E(kin)=34.276 temperature=2.645 | | Etotal =71.102 grad(E)=0.520 E(BOND)=19.263 E(ANGL)=27.922 | | E(DIHE)=4.756 E(IMPR)=8.660 E(VDW )=18.268 E(ELEC)=62.590 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7219.800 E(kin)=3920.702 temperature=302.513 | | Etotal =-11140.502 grad(E)=26.194 E(BOND)=1377.912 E(ANGL)=990.188 | | E(DIHE)=1514.917 E(IMPR)=219.007 E(VDW )=910.527 E(ELEC)=-16202.012 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=45.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.186 E(kin)=38.448 temperature=2.967 | | Etotal =143.545 grad(E)=0.540 E(BOND)=23.226 E(ANGL)=29.660 | | E(DIHE)=5.085 E(IMPR)=19.387 E(VDW )=29.445 E(ELEC)=131.555 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=4.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7480.105 E(kin)=3928.410 temperature=303.107 | | Etotal =-11408.515 grad(E)=25.366 E(BOND)=1389.143 E(ANGL)=943.337 | | E(DIHE)=1495.866 E(IMPR)=209.156 E(VDW )=1000.532 E(ELEC)=-16495.219 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=45.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7441.894 E(kin)=3893.885 temperature=300.443 | | Etotal =-11335.779 grad(E)=25.845 E(BOND)=1362.827 E(ANGL)=974.940 | | E(DIHE)=1501.429 E(IMPR)=203.912 E(VDW )=993.477 E(ELEC)=-16423.784 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=48.207 | | 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)=25.381 E(kin)=33.535 temperature=2.588 | | Etotal =43.440 grad(E)=0.395 E(BOND)=20.101 E(ANGL)=21.883 | | E(DIHE)=6.202 E(IMPR)=7.838 E(VDW )=30.378 E(ELEC)=50.265 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7293.831 E(kin)=3911.763 temperature=301.823 | | Etotal =-11205.594 grad(E)=26.078 E(BOND)=1372.884 E(ANGL)=985.106 | | E(DIHE)=1510.421 E(IMPR)=213.975 E(VDW )=938.177 E(ELEC)=-16275.936 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=46.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.905 E(kin)=38.989 temperature=3.008 | | Etotal =151.128 grad(E)=0.523 E(BOND)=23.342 E(ANGL)=28.245 | | E(DIHE)=8.396 E(IMPR)=17.936 E(VDW )=49.139 E(ELEC)=152.675 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7567.737 E(kin)=3902.033 temperature=301.072 | | Etotal =-11469.769 grad(E)=25.600 E(BOND)=1366.890 E(ANGL)=932.333 | | E(DIHE)=1512.378 E(IMPR)=210.724 E(VDW )=1078.234 E(ELEC)=-16622.316 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=49.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7508.026 E(kin)=3899.124 temperature=300.848 | | Etotal =-11407.150 grad(E)=25.743 E(BOND)=1361.964 E(ANGL)=967.366 | | E(DIHE)=1497.741 E(IMPR)=207.615 E(VDW )=1052.667 E(ELEC)=-16548.719 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=52.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.384 E(kin)=27.606 temperature=2.130 | | Etotal =40.618 grad(E)=0.234 E(BOND)=20.771 E(ANGL)=22.855 | | E(DIHE)=8.718 E(IMPR)=10.687 E(VDW )=20.020 E(ELEC)=47.915 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=6.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7347.380 E(kin)=3908.603 temperature=301.579 | | Etotal =-11255.983 grad(E)=25.994 E(BOND)=1370.154 E(ANGL)=980.671 | | E(DIHE)=1507.251 E(IMPR)=212.385 E(VDW )=966.799 E(ELEC)=-16344.132 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=48.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.592 E(kin)=36.886 temperature=2.846 | | Etotal =158.617 grad(E)=0.489 E(BOND)=23.214 E(ANGL)=28.070 | | E(DIHE)=10.100 E(IMPR)=16.656 E(VDW )=66.098 E(ELEC)=178.908 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.02723 -0.02946 0.00278 ang. mom. [amu A/ps] : -13169.94940 -40693.18789 13798.66382 kin. ener. [Kcal/mol] : 0.42021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-7762.264 E(kin)=3627.412 temperature=279.883 | | Etotal =-11389.676 grad(E)=25.800 E(BOND)=1349.559 E(ANGL)=960.950 | | E(DIHE)=1512.378 E(IMPR)=279.532 E(VDW )=1078.234 E(ELEC)=-16622.316 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=49.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8112.253 E(kin)=3607.984 temperature=278.384 | | Etotal =-11720.237 grad(E)=25.076 E(BOND)=1342.494 E(ANGL)=942.555 | | E(DIHE)=1498.887 E(IMPR)=214.891 E(VDW )=1093.274 E(ELEC)=-16856.413 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=42.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7972.237 E(kin)=3607.064 temperature=278.313 | | Etotal =-11579.301 grad(E)=25.536 E(BOND)=1356.199 E(ANGL)=930.890 | | E(DIHE)=1513.853 E(IMPR)=217.227 E(VDW )=1088.666 E(ELEC)=-16739.879 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=51.015 | | 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)=103.371 E(kin)=31.665 temperature=2.443 | | Etotal =92.666 grad(E)=0.230 E(BOND)=30.862 E(ANGL)=31.245 | | E(DIHE)=6.978 E(IMPR)=16.578 E(VDW )=9.099 E(ELEC)=63.355 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8249.394 E(kin)=3597.175 temperature=277.550 | | Etotal =-11846.569 grad(E)=24.752 E(BOND)=1325.391 E(ANGL)=882.683 | | E(DIHE)=1522.338 E(IMPR)=200.436 E(VDW )=1098.920 E(ELEC)=-16923.604 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=45.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8179.003 E(kin)=3580.373 temperature=276.254 | | Etotal =-11759.377 grad(E)=25.206 E(BOND)=1333.903 E(ANGL)=916.219 | | E(DIHE)=1506.729 E(IMPR)=195.383 E(VDW )=1053.212 E(ELEC)=-16815.567 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=48.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.794 E(kin)=23.653 temperature=1.825 | | Etotal =41.376 grad(E)=0.209 E(BOND)=30.268 E(ANGL)=22.032 | | E(DIHE)=8.529 E(IMPR)=5.686 E(VDW )=24.588 E(ELEC)=54.766 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=3.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8075.620 E(kin)=3593.718 temperature=277.283 | | Etotal =-11669.339 grad(E)=25.371 E(BOND)=1345.051 E(ANGL)=923.554 | | E(DIHE)=1510.291 E(IMPR)=206.305 E(VDW )=1070.939 E(ELEC)=-16777.723 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=49.702 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.719 E(kin)=30.970 temperature=2.390 | | Etotal =115.136 grad(E)=0.275 E(BOND)=32.536 E(ANGL)=28.011 | | E(DIHE)=8.568 E(IMPR)=16.518 E(VDW )=25.650 E(ELEC)=70.276 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=4.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 493072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8335.152 E(kin)=3570.213 temperature=275.470 | | Etotal =-11905.365 grad(E)=24.868 E(BOND)=1337.011 E(ANGL)=874.127 | | E(DIHE)=1504.137 E(IMPR)=190.845 E(VDW )=1150.375 E(ELEC)=-17010.322 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=44.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8284.609 E(kin)=3574.500 temperature=275.800 | | Etotal =-11859.109 grad(E)=25.063 E(BOND)=1332.141 E(ANGL)=904.179 | | E(DIHE)=1513.688 E(IMPR)=196.601 E(VDW )=1120.739 E(ELEC)=-16976.706 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=48.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.456 E(kin)=23.950 temperature=1.848 | | Etotal =42.156 grad(E)=0.203 E(BOND)=27.395 E(ANGL)=23.756 | | E(DIHE)=6.670 E(IMPR)=7.500 E(VDW )=22.326 E(ELEC)=59.782 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8145.283 E(kin)=3587.312 temperature=276.789 | | Etotal =-11732.595 grad(E)=25.269 E(BOND)=1340.748 E(ANGL)=917.096 | | E(DIHE)=1511.423 E(IMPR)=203.070 E(VDW )=1087.539 E(ELEC)=-16844.051 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=49.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.343 E(kin)=30.211 temperature=2.331 | | Etotal =132.033 grad(E)=0.292 E(BOND)=31.511 E(ANGL)=28.189 | | E(DIHE)=8.144 E(IMPR)=14.886 E(VDW )=33.998 E(ELEC)=115.250 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=4.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8410.063 E(kin)=3555.787 temperature=274.357 | | Etotal =-11965.850 grad(E)=24.990 E(BOND)=1294.135 E(ANGL)=885.499 | | E(DIHE)=1499.078 E(IMPR)=218.034 E(VDW )=1127.228 E(ELEC)=-17036.677 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=44.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8365.598 E(kin)=3573.241 temperature=275.703 | | Etotal =-11938.839 grad(E)=24.944 E(BOND)=1330.794 E(ANGL)=896.304 | | E(DIHE)=1502.677 E(IMPR)=192.316 E(VDW )=1128.941 E(ELEC)=-17039.103 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=46.836 | | 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)=26.663 E(kin)=23.910 temperature=1.845 | | Etotal =36.313 grad(E)=0.219 E(BOND)=26.227 E(ANGL)=20.747 | | E(DIHE)=4.516 E(IMPR)=10.459 E(VDW )=9.658 E(ELEC)=38.053 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=8.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8200.362 E(kin)=3583.794 temperature=276.518 | | Etotal =-11784.156 grad(E)=25.187 E(BOND)=1338.260 E(ANGL)=911.898 | | E(DIHE)=1509.237 E(IMPR)=200.382 E(VDW )=1097.890 E(ELEC)=-16892.814 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=48.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.500 E(kin)=29.404 temperature=2.269 | | Etotal =146.218 grad(E)=0.309 E(BOND)=30.582 E(ANGL)=28.011 | | E(DIHE)=8.318 E(IMPR)=14.670 E(VDW )=34.809 E(ELEC)=132.127 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00253 0.01305 -0.01857 ang. mom. [amu A/ps] : 125571.30400 -72812.90808 -35917.12186 kin. ener. [Kcal/mol] : 0.13552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-8667.182 E(kin)=3219.165 temperature=248.384 | | Etotal =-11886.347 grad(E)=25.392 E(BOND)=1277.845 E(ANGL)=913.400 | | E(DIHE)=1499.078 E(IMPR)=285.927 E(VDW )=1127.228 E(ELEC)=-17036.677 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=44.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8999.126 E(kin)=3245.651 temperature=250.427 | | Etotal =-12244.777 grad(E)=24.308 E(BOND)=1233.990 E(ANGL)=834.310 | | E(DIHE)=1504.154 E(IMPR)=184.859 E(VDW )=1194.798 E(ELEC)=-17252.081 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=53.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8856.983 E(kin)=3280.561 temperature=253.121 | | Etotal =-12137.543 grad(E)=24.732 E(BOND)=1270.454 E(ANGL)=874.109 | | E(DIHE)=1503.319 E(IMPR)=202.514 E(VDW )=1113.008 E(ELEC)=-17154.400 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=50.373 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.285 E(kin)=28.718 temperature=2.216 | | Etotal =105.588 grad(E)=0.245 E(BOND)=28.923 E(ANGL)=19.552 | | E(DIHE)=2.382 E(IMPR)=17.957 E(VDW )=33.974 E(ELEC)=73.808 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=6.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9111.248 E(kin)=3267.861 temperature=252.141 | | Etotal =-12379.109 grad(E)=24.091 E(BOND)=1231.618 E(ANGL)=866.957 | | E(DIHE)=1497.755 E(IMPR)=175.085 E(VDW )=1220.875 E(ELEC)=-17416.754 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=43.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9034.820 E(kin)=3254.388 temperature=251.101 | | Etotal =-12289.209 grad(E)=24.423 E(BOND)=1258.026 E(ANGL)=849.726 | | E(DIHE)=1508.343 E(IMPR)=187.968 E(VDW )=1208.494 E(ELEC)=-17354.943 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=51.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.373 E(kin)=25.194 temperature=1.944 | | Etotal =49.117 grad(E)=0.187 E(BOND)=23.206 E(ANGL)=15.543 | | E(DIHE)=6.233 E(IMPR)=8.425 E(VDW )=14.451 E(ELEC)=37.710 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8945.901 E(kin)=3267.475 temperature=252.111 | | Etotal =-12213.376 grad(E)=24.577 E(BOND)=1264.240 E(ANGL)=861.917 | | E(DIHE)=1505.831 E(IMPR)=195.241 E(VDW )=1160.751 E(ELEC)=-17254.672 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=50.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.026 E(kin)=30.016 temperature=2.316 | | Etotal =111.943 grad(E)=0.267 E(BOND)=26.947 E(ANGL)=21.461 | | E(DIHE)=5.345 E(IMPR)=15.799 E(VDW )=54.414 E(ELEC)=116.143 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9162.315 E(kin)=3250.801 temperature=250.825 | | Etotal =-12413.116 grad(E)=24.286 E(BOND)=1218.657 E(ANGL)=865.786 | | E(DIHE)=1516.396 E(IMPR)=172.256 E(VDW )=1184.462 E(ELEC)=-17418.650 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=46.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9130.723 E(kin)=3246.866 temperature=250.521 | | Etotal =-12377.589 grad(E)=24.239 E(BOND)=1251.430 E(ANGL)=857.871 | | E(DIHE)=1505.581 E(IMPR)=180.310 E(VDW )=1231.637 E(ELEC)=-17453.911 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=47.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.160 E(kin)=28.726 temperature=2.216 | | Etotal =38.433 grad(E)=0.272 E(BOND)=26.929 E(ANGL)=17.028 | | E(DIHE)=5.093 E(IMPR)=6.387 E(VDW )=25.186 E(ELEC)=25.155 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=7.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9007.508 E(kin)=3260.605 temperature=251.581 | | Etotal =-12268.113 grad(E)=24.464 E(BOND)=1259.970 E(ANGL)=860.569 | | E(DIHE)=1505.748 E(IMPR)=190.264 E(VDW )=1184.380 E(ELEC)=-17321.085 | | E(HARM)=0.000 E(CDIH)=2.248 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.762 E(kin)=31.146 temperature=2.403 | | Etotal =121.815 grad(E)=0.312 E(BOND)=27.609 E(ANGL)=20.183 | | E(DIHE)=5.264 E(IMPR)=15.151 E(VDW )=57.463 E(ELEC)=134.258 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=6.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9218.155 E(kin)=3242.065 temperature=250.150 | | Etotal =-12460.220 grad(E)=24.256 E(BOND)=1230.856 E(ANGL)=839.863 | | E(DIHE)=1514.847 E(IMPR)=170.898 E(VDW )=1258.995 E(ELEC)=-17531.092 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=53.481 | | 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)=-9190.024 E(kin)=3247.018 temperature=250.533 | | Etotal =-12437.042 grad(E)=24.101 E(BOND)=1245.775 E(ANGL)=841.109 | | E(DIHE)=1509.680 E(IMPR)=183.559 E(VDW )=1222.242 E(ELEC)=-17489.407 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=48.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.030 E(kin)=20.394 temperature=1.574 | | Etotal =30.102 grad(E)=0.204 E(BOND)=23.408 E(ANGL)=17.047 | | E(DIHE)=4.805 E(IMPR)=7.154 E(VDW )=34.520 E(ELEC)=48.945 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9053.137 E(kin)=3257.208 temperature=251.319 | | Etotal =-12310.346 grad(E)=24.374 E(BOND)=1256.421 E(ANGL)=855.704 | | E(DIHE)=1506.731 E(IMPR)=188.588 E(VDW )=1193.845 E(ELEC)=-17363.165 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=49.451 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.664 E(kin)=29.431 temperature=2.271 | | Etotal =129.253 grad(E)=0.329 E(BOND)=27.322 E(ANGL)=21.193 | | E(DIHE)=5.427 E(IMPR)=13.906 E(VDW )=55.165 E(ELEC)=139.392 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=6.171 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.02821 0.03659 0.01786 ang. mom. [amu A/ps] :-115986.58446 14358.00023 -71984.68557 kin. ener. [Kcal/mol] : 0.63742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-9518.233 E(kin)=2872.927 temperature=221.669 | | Etotal =-12391.161 grad(E)=24.748 E(BOND)=1216.452 E(ANGL)=866.281 | | E(DIHE)=1514.847 E(IMPR)=227.942 E(VDW )=1258.995 E(ELEC)=-17531.092 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=53.481 | | 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 502651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9798.820 E(kin)=2968.455 temperature=229.039 | | Etotal =-12767.275 grad(E)=23.188 E(BOND)=1172.860 E(ANGL)=792.008 | | E(DIHE)=1499.562 E(IMPR)=180.433 E(VDW )=1225.953 E(ELEC)=-17685.834 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=46.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9684.659 E(kin)=2951.639 temperature=227.742 | | Etotal =-12636.297 grad(E)=23.866 E(BOND)=1208.014 E(ANGL)=813.154 | | E(DIHE)=1507.730 E(IMPR)=194.010 E(VDW )=1244.486 E(ELEC)=-17657.246 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=52.130 | | 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 50 steps ----------------------- | E(kin)+E(total)=93.858 E(kin)=32.035 temperature=2.472 | | Etotal =87.794 grad(E)=0.439 E(BOND)=28.505 E(ANGL)=23.192 | | E(DIHE)=5.044 E(IMPR)=11.516 E(VDW )=19.061 E(ELEC)=74.550 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=5.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9918.140 E(kin)=2928.248 temperature=225.937 | | Etotal =-12846.388 grad(E)=23.029 E(BOND)=1175.586 E(ANGL)=747.315 | | E(DIHE)=1495.049 E(IMPR)=180.811 E(VDW )=1288.719 E(ELEC)=-17781.956 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=46.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9836.455 E(kin)=2929.796 temperature=226.056 | | Etotal =-12766.251 grad(E)=23.546 E(BOND)=1199.214 E(ANGL)=786.380 | | E(DIHE)=1498.651 E(IMPR)=176.470 E(VDW )=1286.229 E(ELEC)=-17769.427 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=53.816 | | 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)=33.759 E(kin)=26.385 temperature=2.036 | | Etotal =49.178 grad(E)=0.393 E(BOND)=27.496 E(ANGL)=24.011 | | E(DIHE)=4.208 E(IMPR)=8.290 E(VDW )=40.324 E(ELEC)=77.000 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9760.557 E(kin)=2940.717 temperature=226.899 | | Etotal =-12701.274 grad(E)=23.706 E(BOND)=1203.614 E(ANGL)=799.767 | | E(DIHE)=1503.190 E(IMPR)=185.240 E(VDW )=1265.358 E(ELEC)=-17713.336 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=52.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.610 E(kin)=31.312 temperature=2.416 | | Etotal =96.360 grad(E)=0.446 E(BOND)=28.349 E(ANGL)=27.137 | | E(DIHE)=6.494 E(IMPR)=13.326 E(VDW )=37.819 E(ELEC)=94.284 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=4.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9941.462 E(kin)=2954.832 temperature=227.988 | | Etotal =-12896.293 grad(E)=22.787 E(BOND)=1146.742 E(ANGL)=763.407 | | E(DIHE)=1505.071 E(IMPR)=181.356 E(VDW )=1262.721 E(ELEC)=-17812.952 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=55.600 | | 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)=-9914.590 E(kin)=2919.735 temperature=225.280 | | Etotal =-12834.324 grad(E)=23.332 E(BOND)=1187.803 E(ANGL)=793.124 | | E(DIHE)=1505.312 E(IMPR)=176.432 E(VDW )=1239.850 E(ELEC)=-17789.053 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=50.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.954 E(kin)=21.944 temperature=1.693 | | Etotal =26.284 grad(E)=0.336 E(BOND)=26.624 E(ANGL)=19.962 | | E(DIHE)=6.231 E(IMPR)=7.589 E(VDW )=32.552 E(ELEC)=41.265 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9811.901 E(kin)=2933.723 temperature=226.360 | | Etotal =-12745.624 grad(E)=23.582 E(BOND)=1198.343 E(ANGL)=797.553 | | E(DIHE)=1503.897 E(IMPR)=182.304 E(VDW )=1256.855 E(ELEC)=-17738.575 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=52.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.606 E(kin)=30.199 temperature=2.330 | | Etotal =101.756 grad(E)=0.449 E(BOND)=28.768 E(ANGL)=25.171 | | E(DIHE)=6.486 E(IMPR)=12.443 E(VDW )=38.096 E(ELEC)=88.136 | | E(HARM)=0.000 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=4.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9985.870 E(kin)=2936.464 temperature=226.571 | | Etotal =-12922.334 grad(E)=23.129 E(BOND)=1151.685 E(ANGL)=791.872 | | E(DIHE)=1523.252 E(IMPR)=191.709 E(VDW )=1328.062 E(ELEC)=-17963.958 | | E(HARM)=0.000 E(CDIH)=4.260 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9944.540 E(kin)=2921.663 temperature=225.429 | | Etotal =-12866.204 grad(E)=23.341 E(BOND)=1181.919 E(ANGL)=783.431 | | E(DIHE)=1515.159 E(IMPR)=188.994 E(VDW )=1258.193 E(ELEC)=-17849.010 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=51.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.679 E(kin)=22.757 temperature=1.756 | | Etotal =29.315 grad(E)=0.283 E(BOND)=23.692 E(ANGL)=14.715 | | E(DIHE)=4.229 E(IMPR)=7.945 E(VDW )=33.862 E(ELEC)=63.462 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=1.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9845.061 E(kin)=2930.708 temperature=226.127 | | Etotal =-12775.769 grad(E)=23.522 E(BOND)=1194.237 E(ANGL)=794.022 | | E(DIHE)=1506.713 E(IMPR)=183.976 E(VDW )=1257.190 E(ELEC)=-17766.184 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=52.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.609 E(kin)=28.995 temperature=2.237 | | Etotal =103.473 grad(E)=0.427 E(BOND)=28.488 E(ANGL)=23.806 | | E(DIHE)=7.733 E(IMPR)=11.844 E(VDW )=37.088 E(ELEC)=95.496 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.00143 0.00264 0.01450 ang. mom. [amu A/ps] : 214663.91281 -27661.99396-202222.71870 kin. ener. [Kcal/mol] : 0.05693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-10294.471 E(kin)=2602.162 temperature=200.777 | | Etotal =-12896.632 grad(E)=23.256 E(BOND)=1137.829 E(ANGL)=817.720 | | E(DIHE)=1523.252 E(IMPR)=205.419 E(VDW )=1328.062 E(ELEC)=-17963.958 | | E(HARM)=0.000 E(CDIH)=4.260 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 | ------------------------------------------------------------------------------- NBONDS: found 508612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10597.823 E(kin)=2594.070 temperature=200.153 | | Etotal =-13191.893 grad(E)=22.306 E(BOND)=1117.879 E(ANGL)=744.823 | | E(DIHE)=1503.544 E(IMPR)=180.872 E(VDW )=1300.236 E(ELEC)=-18094.461 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=53.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10485.550 E(kin)=2628.872 temperature=202.838 | | Etotal =-13114.422 grad(E)=22.454 E(BOND)=1140.971 E(ANGL)=736.128 | | E(DIHE)=1512.490 E(IMPR)=177.258 E(VDW )=1317.849 E(ELEC)=-18054.218 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=52.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.588 E(kin)=22.446 temperature=1.732 | | Etotal =78.172 grad(E)=0.260 E(BOND)=24.982 E(ANGL)=21.164 | | E(DIHE)=4.803 E(IMPR)=6.514 E(VDW )=19.718 E(ELEC)=37.170 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=2.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10668.071 E(kin)=2593.594 temperature=200.116 | | Etotal =-13261.665 grad(E)=21.802 E(BOND)=1118.578 E(ANGL)=712.425 | | E(DIHE)=1503.024 E(IMPR)=166.896 E(VDW )=1327.638 E(ELEC)=-18142.707 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=50.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10624.821 E(kin)=2600.354 temperature=200.637 | | Etotal =-13225.175 grad(E)=22.116 E(BOND)=1129.219 E(ANGL)=720.584 | | E(DIHE)=1504.375 E(IMPR)=165.318 E(VDW )=1302.213 E(ELEC)=-18099.814 | | E(HARM)=0.000 E(CDIH)=2.220 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.952 E(kin)=15.494 temperature=1.196 | | Etotal =27.399 grad(E)=0.223 E(BOND)=25.191 E(ANGL)=12.657 | | E(DIHE)=3.794 E(IMPR)=7.447 E(VDW )=15.789 E(ELEC)=34.228 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10555.186 E(kin)=2614.613 temperature=201.738 | | Etotal =-13169.799 grad(E)=22.285 E(BOND)=1135.095 E(ANGL)=728.356 | | E(DIHE)=1508.433 E(IMPR)=171.288 E(VDW )=1310.031 E(ELEC)=-18077.016 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=51.625 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.095 E(kin)=23.985 temperature=1.851 | | Etotal =80.606 grad(E)=0.295 E(BOND)=25.766 E(ANGL)=19.091 | | E(DIHE)=5.932 E(IMPR)=9.197 E(VDW )=19.498 E(ELEC)=42.383 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=2.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10694.994 E(kin)=2588.650 temperature=199.734 | | Etotal =-13283.644 grad(E)=21.892 E(BOND)=1120.854 E(ANGL)=701.472 | | E(DIHE)=1510.465 E(IMPR)=164.284 E(VDW )=1386.245 E(ELEC)=-18218.878 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=50.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10664.803 E(kin)=2595.152 temperature=200.236 | | Etotal =-13259.955 grad(E)=22.025 E(BOND)=1126.260 E(ANGL)=718.469 | | E(DIHE)=1502.256 E(IMPR)=162.790 E(VDW )=1378.740 E(ELEC)=-18202.154 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=51.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.192 E(kin)=18.121 temperature=1.398 | | Etotal =22.834 grad(E)=0.183 E(BOND)=26.835 E(ANGL)=11.123 | | E(DIHE)=2.809 E(IMPR)=6.508 E(VDW )=24.663 E(ELEC)=40.564 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=3.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10591.725 E(kin)=2608.126 temperature=201.237 | | Etotal =-13199.851 grad(E)=22.198 E(BOND)=1132.150 E(ANGL)=725.061 | | E(DIHE)=1506.374 E(IMPR)=168.456 E(VDW )=1332.934 E(ELEC)=-18118.729 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=51.468 | | 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 150 steps ----------------------- | E(kin)+E(total)=94.893 E(kin)=24.024 temperature=1.854 | | Etotal =79.446 grad(E)=0.290 E(BOND)=26.457 E(ANGL)=17.491 | | E(DIHE)=5.880 E(IMPR)=9.304 E(VDW )=38.798 E(ELEC)=72.291 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10782.561 E(kin)=2565.974 temperature=197.985 | | Etotal =-13348.535 grad(E)=22.030 E(BOND)=1086.938 E(ANGL)=700.120 | | E(DIHE)=1507.942 E(IMPR)=168.420 E(VDW )=1401.212 E(ELEC)=-18262.153 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=47.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10734.841 E(kin)=2602.902 temperature=200.834 | | Etotal =-13337.744 grad(E)=21.896 E(BOND)=1122.601 E(ANGL)=714.643 | | E(DIHE)=1503.583 E(IMPR)=162.793 E(VDW )=1424.559 E(ELEC)=-18317.872 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=50.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.413 E(kin)=15.963 temperature=1.232 | | Etotal =34.345 grad(E)=0.166 E(BOND)=24.866 E(ANGL)=12.624 | | E(DIHE)=4.005 E(IMPR)=7.481 E(VDW )=22.704 E(ELEC)=47.145 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10627.504 E(kin)=2606.820 temperature=201.136 | | Etotal =-13234.324 grad(E)=22.123 E(BOND)=1129.763 E(ANGL)=722.456 | | E(DIHE)=1505.676 E(IMPR)=167.040 E(VDW )=1355.840 E(ELEC)=-18168.515 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=51.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.119 E(kin)=22.398 temperature=1.728 | | Etotal =92.703 grad(E)=0.296 E(BOND)=26.394 E(ANGL)=17.019 | | E(DIHE)=5.603 E(IMPR)=9.215 E(VDW )=53.216 E(ELEC)=109.138 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.00467 0.01752 -0.03450 ang. mom. [amu A/ps] : -57493.78000 -7968.27338 83778.11829 kin. ener. [Kcal/mol] : 0.39468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-11057.838 E(kin)=2273.008 temperature=175.380 | | Etotal =-13330.847 grad(E)=22.066 E(BOND)=1075.124 E(ANGL)=724.895 | | E(DIHE)=1507.942 E(IMPR)=173.148 E(VDW )=1401.212 E(ELEC)=-18262.153 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=47.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11377.952 E(kin)=2252.956 temperature=173.833 | | Etotal =-13630.907 grad(E)=21.213 E(BOND)=1073.529 E(ANGL)=664.904 | | E(DIHE)=1505.544 E(IMPR)=172.210 E(VDW )=1396.819 E(ELEC)=-18494.496 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=49.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11256.978 E(kin)=2306.823 temperature=177.989 | | Etotal =-13563.800 grad(E)=21.143 E(BOND)=1076.780 E(ANGL)=683.019 | | E(DIHE)=1505.256 E(IMPR)=157.581 E(VDW )=1394.928 E(ELEC)=-18430.937 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=48.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.460 E(kin)=25.207 temperature=1.945 | | Etotal =92.521 grad(E)=0.291 E(BOND)=24.201 E(ANGL)=18.596 | | E(DIHE)=3.777 E(IMPR)=7.786 E(VDW )=8.532 E(ELEC)=63.753 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=3.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11432.805 E(kin)=2265.606 temperature=174.809 | | Etotal =-13698.411 grad(E)=20.938 E(BOND)=1073.786 E(ANGL)=687.995 | | E(DIHE)=1506.028 E(IMPR)=147.386 E(VDW )=1448.517 E(ELEC)=-18608.389 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=44.512 | | 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)=-11411.686 E(kin)=2275.038 temperature=175.537 | | Etotal =-13686.723 grad(E)=20.770 E(BOND)=1070.708 E(ANGL)=664.214 | | E(DIHE)=1501.921 E(IMPR)=153.304 E(VDW )=1435.836 E(ELEC)=-18566.564 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=51.699 | | 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)=12.911 E(kin)=13.536 temperature=1.044 | | Etotal =16.102 grad(E)=0.192 E(BOND)=21.108 E(ANGL)=11.918 | | E(DIHE)=3.331 E(IMPR)=9.487 E(VDW )=18.601 E(ELEC)=29.297 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11334.332 E(kin)=2290.930 temperature=176.763 | | Etotal =-13625.262 grad(E)=20.956 E(BOND)=1073.744 E(ANGL)=673.617 | | E(DIHE)=1503.589 E(IMPR)=155.443 E(VDW )=1415.382 E(ELEC)=-18498.750 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=49.850 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.323 E(kin)=25.727 temperature=1.985 | | Etotal =90.483 grad(E)=0.309 E(BOND)=22.909 E(ANGL)=18.230 | | E(DIHE)=3.932 E(IMPR)=8.938 E(VDW )=25.055 E(ELEC)=84.024 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=3.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11478.574 E(kin)=2269.746 temperature=175.129 | | Etotal =-13748.320 grad(E)=20.603 E(BOND)=1038.468 E(ANGL)=647.935 | | E(DIHE)=1504.758 E(IMPR)=150.695 E(VDW )=1495.659 E(ELEC)=-18642.843 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=54.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11459.031 E(kin)=2273.646 temperature=175.429 | | Etotal =-13732.677 grad(E)=20.676 E(BOND)=1067.064 E(ANGL)=661.078 | | E(DIHE)=1503.231 E(IMPR)=148.426 E(VDW )=1488.279 E(ELEC)=-18652.471 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=49.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.118 E(kin)=18.858 temperature=1.455 | | Etotal =20.280 grad(E)=0.292 E(BOND)=23.376 E(ANGL)=16.242 | | E(DIHE)=3.208 E(IMPR)=6.436 E(VDW )=15.006 E(ELEC)=21.361 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=4.693 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11375.898 E(kin)=2285.169 temperature=176.319 | | Etotal =-13661.067 grad(E)=20.863 E(BOND)=1071.518 E(ANGL)=669.437 | | E(DIHE)=1503.470 E(IMPR)=153.104 E(VDW )=1439.681 E(ELEC)=-18549.991 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=49.895 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.329 E(kin)=25.024 temperature=1.931 | | Etotal =90.329 grad(E)=0.331 E(BOND)=23.280 E(ANGL)=18.559 | | E(DIHE)=3.710 E(IMPR)=8.832 E(VDW )=40.920 E(ELEC)=100.548 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11519.329 E(kin)=2304.448 temperature=177.806 | | Etotal =-13823.777 grad(E)=20.337 E(BOND)=1034.014 E(ANGL)=650.182 | | E(DIHE)=1510.179 E(IMPR)=154.276 E(VDW )=1436.022 E(ELEC)=-18668.865 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=58.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11505.716 E(kin)=2273.489 temperature=175.417 | | Etotal =-13779.205 grad(E)=20.624 E(BOND)=1063.335 E(ANGL)=651.656 | | E(DIHE)=1508.413 E(IMPR)=153.086 E(VDW )=1463.770 E(ELEC)=-18669.923 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=48.585 | | 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)=15.268 E(kin)=16.950 temperature=1.308 | | Etotal =21.107 grad(E)=0.204 E(BOND)=23.108 E(ANGL)=11.901 | | E(DIHE)=3.460 E(IMPR)=6.093 E(VDW )=11.729 E(ELEC)=18.163 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=4.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11408.352 E(kin)=2282.249 temperature=176.093 | | Etotal =-13690.602 grad(E)=20.803 E(BOND)=1069.472 E(ANGL)=664.992 | | E(DIHE)=1504.705 E(IMPR)=153.099 E(VDW )=1445.703 E(ELEC)=-18579.974 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=49.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.155 E(kin)=23.812 temperature=1.837 | | Etotal =94.062 grad(E)=0.321 E(BOND)=23.506 E(ANGL)=18.788 | | E(DIHE)=4.231 E(IMPR)=8.233 E(VDW )=37.404 E(ELEC)=101.793 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.01638 0.01909 0.01117 ang. mom. [amu A/ps] : 84462.92173-155304.49186 -35735.77050 kin. ener. [Kcal/mol] : 0.19672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-11879.805 E(kin)=1921.950 temperature=148.293 | | Etotal =-13801.755 grad(E)=20.445 E(BOND)=1027.947 E(ANGL)=673.221 | | E(DIHE)=1510.179 E(IMPR)=159.325 E(VDW )=1436.022 E(ELEC)=-18668.865 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=58.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12162.662 E(kin)=1966.784 temperature=151.753 | | Etotal =-14129.446 grad(E)=19.435 E(BOND)=991.247 E(ANGL)=591.199 | | E(DIHE)=1506.548 E(IMPR)=137.696 E(VDW )=1441.225 E(ELEC)=-18850.866 | | E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=53.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12042.703 E(kin)=1979.711 temperature=152.750 | | Etotal =-14022.414 grad(E)=19.541 E(BOND)=1010.712 E(ANGL)=616.469 | | E(DIHE)=1507.987 E(IMPR)=141.029 E(VDW )=1438.680 E(ELEC)=-18789.478 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=50.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.431 E(kin)=22.139 temperature=1.708 | | Etotal =84.625 grad(E)=0.335 E(BOND)=16.794 E(ANGL)=20.401 | | E(DIHE)=3.965 E(IMPR)=6.742 E(VDW )=9.336 E(ELEC)=57.071 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=3.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12255.421 E(kin)=1948.608 temperature=150.350 | | Etotal =-14204.029 grad(E)=19.219 E(BOND)=1002.019 E(ANGL)=584.243 | | E(DIHE)=1502.163 E(IMPR)=141.610 E(VDW )=1546.076 E(ELEC)=-19027.428 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=46.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12214.367 E(kin)=1954.765 temperature=150.825 | | Etotal =-14169.132 grad(E)=19.135 E(BOND)=995.999 E(ANGL)=586.200 | | E(DIHE)=1501.740 E(IMPR)=142.216 E(VDW )=1522.294 E(ELEC)=-18972.615 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=53.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.314 E(kin)=9.827 temperature=0.758 | | Etotal =22.450 grad(E)=0.124 E(BOND)=14.623 E(ANGL)=11.342 | | E(DIHE)=2.540 E(IMPR)=4.927 E(VDW )=37.269 E(ELEC)=51.903 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12128.535 E(kin)=1967.238 temperature=151.788 | | Etotal =-14095.773 grad(E)=19.338 E(BOND)=1003.356 E(ANGL)=601.335 | | E(DIHE)=1504.863 E(IMPR)=141.623 E(VDW )=1480.487 E(ELEC)=-18881.047 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=52.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.508 E(kin)=21.188 temperature=1.635 | | Etotal =95.991 grad(E)=0.324 E(BOND)=17.380 E(ANGL)=22.393 | | E(DIHE)=4.565 E(IMPR)=5.934 E(VDW )=49.859 E(ELEC)=106.585 | | E(HARM)=0.000 E(CDIH)=0.716 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 520030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12302.622 E(kin)=1953.576 temperature=150.734 | | Etotal =-14256.198 grad(E)=18.954 E(BOND)=979.640 E(ANGL)=598.237 | | E(DIHE)=1508.569 E(IMPR)=139.884 E(VDW )=1544.019 E(ELEC)=-19075.544 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=48.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12291.660 E(kin)=1949.776 temperature=150.440 | | Etotal =-14241.436 grad(E)=18.943 E(BOND)=988.680 E(ANGL)=578.209 | | E(DIHE)=1506.431 E(IMPR)=142.624 E(VDW )=1560.996 E(ELEC)=-19069.032 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=49.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.737 E(kin)=12.997 temperature=1.003 | | Etotal =12.039 grad(E)=0.106 E(BOND)=12.810 E(ANGL)=9.430 | | E(DIHE)=3.052 E(IMPR)=5.731 E(VDW )=23.107 E(ELEC)=28.769 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12182.910 E(kin)=1961.418 temperature=151.339 | | Etotal =-14144.327 grad(E)=19.207 E(BOND)=998.464 E(ANGL)=593.626 | | E(DIHE)=1505.386 E(IMPR)=141.957 E(VDW )=1507.323 E(ELEC)=-18943.708 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=51.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.510 E(kin)=20.576 temperature=1.588 | | Etotal =104.433 grad(E)=0.329 E(BOND)=17.434 E(ANGL)=21.973 | | E(DIHE)=4.189 E(IMPR)=5.886 E(VDW )=57.233 E(ELEC)=125.309 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12271.181 E(kin)=1934.496 temperature=149.261 | | Etotal =-14205.677 grad(E)=18.978 E(BOND)=986.836 E(ANGL)=593.841 | | E(DIHE)=1509.150 E(IMPR)=142.841 E(VDW )=1564.953 E(ELEC)=-19051.625 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=47.609 | | 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)=-12307.680 E(kin)=1939.720 temperature=149.664 | | Etotal =-14247.400 grad(E)=18.864 E(BOND)=991.185 E(ANGL)=580.412 | | E(DIHE)=1505.558 E(IMPR)=142.343 E(VDW )=1522.584 E(ELEC)=-19040.210 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=50.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.765 E(kin)=12.508 temperature=0.965 | | Etotal =22.127 grad(E)=0.127 E(BOND)=14.018 E(ANGL)=9.558 | | E(DIHE)=5.972 E(IMPR)=5.454 E(VDW )=18.493 E(ELEC)=14.103 | | E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=1.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12214.102 E(kin)=1955.993 temperature=150.920 | | Etotal =-14170.095 grad(E)=19.121 E(BOND)=996.644 E(ANGL)=590.322 | | E(DIHE)=1505.429 E(IMPR)=142.053 E(VDW )=1511.138 E(ELEC)=-18967.834 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=50.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.424 E(kin)=21.093 temperature=1.627 | | Etotal =101.459 grad(E)=0.327 E(BOND)=16.941 E(ANGL)=20.437 | | E(DIHE)=4.699 E(IMPR)=5.784 E(VDW )=50.851 E(ELEC)=116.502 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00013 0.02248 -0.01050 ang. mom. [amu A/ps] :-128599.28674 117976.05760-117133.45875 kin. ener. [Kcal/mol] : 0.15988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-12575.753 E(kin)=1604.380 temperature=123.790 | | Etotal =-14180.134 grad(E)=19.139 E(BOND)=986.836 E(ANGL)=615.365 | | E(DIHE)=1509.150 E(IMPR)=146.859 E(VDW )=1564.953 E(ELEC)=-19051.625 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=47.609 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12953.012 E(kin)=1635.805 temperature=126.215 | | Etotal =-14588.817 grad(E)=17.725 E(BOND)=932.365 E(ANGL)=533.532 | | E(DIHE)=1509.256 E(IMPR)=137.283 E(VDW )=1537.367 E(ELEC)=-19288.207 | | E(HARM)=0.000 E(CDIH)=1.524 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12788.063 E(kin)=1666.669 temperature=128.596 | | Etotal =-14454.733 grad(E)=18.084 E(BOND)=940.854 E(ANGL)=548.375 | | E(DIHE)=1512.087 E(IMPR)=137.110 E(VDW )=1506.798 E(ELEC)=-19152.111 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=51.188 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.607 E(kin)=20.998 temperature=1.620 | | Etotal =108.622 grad(E)=0.339 E(BOND)=23.445 E(ANGL)=17.588 | | E(DIHE)=1.825 E(IMPR)=8.026 E(VDW )=24.507 E(ELEC)=68.908 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=2.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13066.699 E(kin)=1618.012 temperature=124.842 | | Etotal =-14684.710 grad(E)=17.548 E(BOND)=929.987 E(ANGL)=513.569 | | E(DIHE)=1504.189 E(IMPR)=130.115 E(VDW )=1707.634 E(ELEC)=-19525.621 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=54.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13025.873 E(kin)=1633.527 temperature=126.039 | | Etotal =-14659.400 grad(E)=17.469 E(BOND)=919.933 E(ANGL)=524.729 | | E(DIHE)=1504.903 E(IMPR)=132.262 E(VDW )=1630.752 E(ELEC)=-19426.172 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=52.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.807 E(kin)=10.804 temperature=0.834 | | Etotal =28.754 grad(E)=0.142 E(BOND)=19.664 E(ANGL)=11.617 | | E(DIHE)=2.797 E(IMPR)=4.774 E(VDW )=48.007 E(ELEC)=66.059 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12906.968 E(kin)=1650.098 temperature=127.318 | | Etotal =-14557.066 grad(E)=17.777 E(BOND)=930.394 E(ANGL)=536.552 | | E(DIHE)=1508.495 E(IMPR)=134.686 E(VDW )=1568.775 E(ELEC)=-19289.142 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=51.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.458 E(kin)=23.525 temperature=1.815 | | Etotal =129.557 grad(E)=0.402 E(BOND)=24.033 E(ANGL)=19.025 | | E(DIHE)=4.299 E(IMPR)=7.034 E(VDW )=72.758 E(ELEC)=152.753 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=3.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13048.396 E(kin)=1624.516 temperature=125.344 | | Etotal =-14672.912 grad(E)=17.242 E(BOND)=922.033 E(ANGL)=522.492 | | E(DIHE)=1501.377 E(IMPR)=140.139 E(VDW )=1666.070 E(ELEC)=-19477.703 | | E(HARM)=0.000 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=51.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13057.123 E(kin)=1617.611 temperature=124.811 | | Etotal =-14674.733 grad(E)=17.357 E(BOND)=922.484 E(ANGL)=523.151 | | E(DIHE)=1499.934 E(IMPR)=136.439 E(VDW )=1705.132 E(ELEC)=-19514.001 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=50.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.362 E(kin)=13.587 temperature=1.048 | | Etotal =17.983 grad(E)=0.161 E(BOND)=18.495 E(ANGL)=9.119 | | E(DIHE)=2.064 E(IMPR)=5.256 E(VDW )=15.326 E(ELEC)=29.724 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=3.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12957.020 E(kin)=1639.269 temperature=126.482 | | Etotal =-14596.289 grad(E)=17.637 E(BOND)=927.757 E(ANGL)=532.085 | | E(DIHE)=1505.641 E(IMPR)=135.270 E(VDW )=1614.228 E(ELEC)=-19364.095 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=51.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.877 E(kin)=25.788 temperature=1.990 | | Etotal =119.894 grad(E)=0.395 E(BOND)=22.649 E(ANGL)=17.576 | | E(DIHE)=5.480 E(IMPR)=6.548 E(VDW )=87.973 E(ELEC)=164.578 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13062.780 E(kin)=1631.099 temperature=125.852 | | Etotal =-14693.880 grad(E)=17.480 E(BOND)=942.535 E(ANGL)=518.413 | | E(DIHE)=1510.419 E(IMPR)=139.830 E(VDW )=1631.196 E(ELEC)=-19494.899 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=57.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13050.999 E(kin)=1622.430 temperature=125.183 | | Etotal =-14673.429 grad(E)=17.381 E(BOND)=922.160 E(ANGL)=515.541 | | E(DIHE)=1505.661 E(IMPR)=131.796 E(VDW )=1649.827 E(ELEC)=-19455.218 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=55.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.719 E(kin)=10.571 temperature=0.816 | | Etotal =12.900 grad(E)=0.132 E(BOND)=20.215 E(ANGL)=10.462 | | E(DIHE)=3.713 E(IMPR)=5.690 E(VDW )=15.821 E(ELEC)=24.213 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12980.514 E(kin)=1635.059 temperature=126.158 | | Etotal =-14615.574 grad(E)=17.573 E(BOND)=926.358 E(ANGL)=527.949 | | E(DIHE)=1505.646 E(IMPR)=134.402 E(VDW )=1623.127 E(ELEC)=-19386.876 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=52.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.834 E(kin)=24.081 temperature=1.858 | | Etotal =109.262 grad(E)=0.365 E(BOND)=22.199 E(ANGL)=17.618 | | E(DIHE)=5.096 E(IMPR)=6.521 E(VDW )=78.132 E(ELEC)=148.385 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=3.422 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.00768 0.01717 0.00163 ang. mom. [amu A/ps] : 61166.87147 103687.52454 -30573.48179 kin. ener. [Kcal/mol] : 0.09264 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-13395.956 E(kin)=1280.856 temperature=98.828 | | Etotal =-14676.813 grad(E)=17.568 E(BOND)=942.535 E(ANGL)=535.480 | | E(DIHE)=1510.419 E(IMPR)=139.830 E(VDW )=1631.196 E(ELEC)=-19494.899 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=57.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13695.411 E(kin)=1308.983 temperature=100.998 | | Etotal =-15004.395 grad(E)=15.892 E(BOND)=879.305 E(ANGL)=468.134 | | E(DIHE)=1498.384 E(IMPR)=131.753 E(VDW )=1725.176 E(ELEC)=-19756.869 | | E(HARM)=0.000 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=49.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13579.530 E(kin)=1332.789 temperature=102.835 | | Etotal =-14912.319 grad(E)=16.247 E(BOND)=867.416 E(ANGL)=474.673 | | E(DIHE)=1505.230 E(IMPR)=126.020 E(VDW )=1647.722 E(ELEC)=-19588.375 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=53.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.175 E(kin)=20.531 temperature=1.584 | | Etotal =84.367 grad(E)=0.383 E(BOND)=26.927 E(ANGL)=19.328 | | E(DIHE)=4.298 E(IMPR)=5.336 E(VDW )=30.522 E(ELEC)=74.987 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=2.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13761.780 E(kin)=1308.676 temperature=100.974 | | Etotal =-15070.456 grad(E)=15.478 E(BOND)=886.076 E(ANGL)=439.134 | | E(DIHE)=1505.092 E(IMPR)=125.813 E(VDW )=1748.315 E(ELEC)=-19829.570 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=53.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13733.846 E(kin)=1303.955 temperature=100.610 | | Etotal =-15037.801 grad(E)=15.801 E(BOND)=855.844 E(ANGL)=460.183 | | E(DIHE)=1502.996 E(IMPR)=127.933 E(VDW )=1758.146 E(ELEC)=-19794.026 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=50.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.481 E(kin)=10.639 temperature=0.821 | | Etotal =18.853 grad(E)=0.235 E(BOND)=23.765 E(ANGL)=12.156 | | E(DIHE)=3.344 E(IMPR)=5.098 E(VDW )=14.502 E(ELEC)=32.088 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=3.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13656.688 E(kin)=1318.372 temperature=101.723 | | Etotal =-14975.060 grad(E)=16.024 E(BOND)=861.630 E(ANGL)=467.428 | | E(DIHE)=1504.113 E(IMPR)=126.977 E(VDW )=1702.934 E(ELEC)=-19691.201 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=51.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.056 E(kin)=21.799 temperature=1.682 | | Etotal =87.596 grad(E)=0.388 E(BOND)=26.046 E(ANGL)=17.696 | | E(DIHE)=4.009 E(IMPR)=5.305 E(VDW )=60.161 E(ELEC)=117.896 | | E(HARM)=0.000 E(CDIH)=0.664 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 527310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13788.953 E(kin)=1297.156 temperature=100.086 | | Etotal =-15086.109 grad(E)=15.659 E(BOND)=867.359 E(ANGL)=437.593 | | E(DIHE)=1508.035 E(IMPR)=126.392 E(VDW )=1680.662 E(ELEC)=-19757.649 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=50.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13773.716 E(kin)=1299.276 temperature=100.249 | | Etotal =-15072.993 grad(E)=15.674 E(BOND)=849.784 E(ANGL)=453.824 | | E(DIHE)=1505.564 E(IMPR)=125.054 E(VDW )=1722.721 E(ELEC)=-19783.930 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=52.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.485 E(kin)=8.886 temperature=0.686 | | Etotal =12.510 grad(E)=0.173 E(BOND)=22.264 E(ANGL)=8.828 | | E(DIHE)=1.890 E(IMPR)=4.407 E(VDW )=33.093 E(ELEC)=35.500 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13695.697 E(kin)=1312.007 temperature=101.231 | | Etotal =-15007.704 grad(E)=15.907 E(BOND)=857.681 E(ANGL)=462.893 | | E(DIHE)=1504.597 E(IMPR)=126.336 E(VDW )=1709.529 E(ELEC)=-19722.110 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=52.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.419 E(kin)=20.595 temperature=1.589 | | Etotal =85.433 grad(E)=0.371 E(BOND)=25.469 E(ANGL)=16.610 | | E(DIHE)=3.518 E(IMPR)=5.105 E(VDW )=53.525 E(ELEC)=107.690 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=3.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13755.190 E(kin)=1289.553 temperature=99.499 | | Etotal =-15044.743 grad(E)=15.885 E(BOND)=875.096 E(ANGL)=441.323 | | E(DIHE)=1503.843 E(IMPR)=131.350 E(VDW )=1693.102 E(ELEC)=-19744.045 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=53.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13776.964 E(kin)=1291.982 temperature=99.686 | | Etotal =-15068.946 grad(E)=15.646 E(BOND)=847.467 E(ANGL)=451.686 | | E(DIHE)=1509.924 E(IMPR)=124.394 E(VDW )=1686.381 E(ELEC)=-19740.333 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=50.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.970 E(kin)=7.293 temperature=0.563 | | Etotal =13.520 grad(E)=0.143 E(BOND)=21.304 E(ANGL)=9.351 | | E(DIHE)=2.951 E(IMPR)=4.207 E(VDW )=6.754 E(ELEC)=21.862 | | E(HARM)=0.000 E(CDIH)=0.435 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 200 steps ----------------------------- | E(kin)+E(total)=-13716.014 E(kin)=1307.001 temperature=100.845 | | Etotal =-15023.015 grad(E)=15.842 E(BOND)=855.128 E(ANGL)=460.091 | | E(DIHE)=1505.929 E(IMPR)=125.850 E(VDW )=1703.742 E(ELEC)=-19726.666 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=51.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.750 E(kin)=20.164 temperature=1.556 | | Etotal =78.886 grad(E)=0.348 E(BOND)=24.891 E(ANGL)=15.884 | | E(DIHE)=4.096 E(IMPR)=4.967 E(VDW )=47.546 E(ELEC)=94.232 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=3.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00860 0.01544 -0.00080 ang. mom. [amu A/ps] : -51520.31639 53771.98296 -99916.46555 kin. ener. [Kcal/mol] : 0.08133 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-14054.276 E(kin)=990.467 temperature=76.422 | | Etotal =-15044.743 grad(E)=15.885 E(BOND)=875.096 E(ANGL)=441.323 | | E(DIHE)=1503.843 E(IMPR)=131.350 E(VDW )=1693.102 E(ELEC)=-19744.045 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=53.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14418.122 E(kin)=993.210 temperature=76.634 | | Etotal =-15411.332 grad(E)=13.700 E(BOND)=797.581 E(ANGL)=388.302 | | E(DIHE)=1504.389 E(IMPR)=114.134 E(VDW )=1747.236 E(ELEC)=-20015.536 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=50.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14287.649 E(kin)=1016.337 temperature=78.418 | | Etotal =-15303.986 grad(E)=14.091 E(BOND)=791.990 E(ANGL)=405.036 | | E(DIHE)=1505.704 E(IMPR)=115.771 E(VDW )=1700.351 E(ELEC)=-19873.318 | | E(HARM)=0.000 E(CDIH)=0.940 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 50 steps ----------------------- | E(kin)+E(total)=106.709 E(kin)=27.159 temperature=2.096 | | Etotal =86.827 grad(E)=0.522 E(BOND)=28.964 E(ANGL)=14.661 | | E(DIHE)=1.935 E(IMPR)=6.078 E(VDW )=25.506 E(ELEC)=92.710 | | E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=2.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14515.266 E(kin)=978.760 temperature=75.519 | | Etotal =-15494.027 grad(E)=13.187 E(BOND)=807.558 E(ANGL)=384.363 | | E(DIHE)=1504.537 E(IMPR)=108.938 E(VDW )=1778.946 E(ELEC)=-20130.537 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=50.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14470.147 E(kin)=983.314 temperature=75.870 | | Etotal =-15453.461 grad(E)=13.505 E(BOND)=777.496 E(ANGL)=388.680 | | E(DIHE)=1503.242 E(IMPR)=111.238 E(VDW )=1781.268 E(ELEC)=-20068.912 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=52.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.958 E(kin)=11.931 temperature=0.921 | | Etotal =27.744 grad(E)=0.297 E(BOND)=25.511 E(ANGL)=11.354 | | E(DIHE)=2.164 E(IMPR)=3.364 E(VDW )=22.397 E(ELEC)=48.968 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14378.898 E(kin)=999.825 temperature=77.144 | | Etotal =-15378.723 grad(E)=13.798 E(BOND)=784.743 E(ANGL)=396.858 | | E(DIHE)=1504.473 E(IMPR)=113.505 E(VDW )=1740.809 E(ELEC)=-19971.115 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=51.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.820 E(kin)=26.695 temperature=2.060 | | Etotal =98.692 grad(E)=0.516 E(BOND)=28.238 E(ANGL)=15.453 | | E(DIHE)=2.394 E(IMPR)=5.410 E(VDW )=47.042 E(ELEC)=122.722 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=2.644 | | 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 528253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14492.858 E(kin)=979.696 temperature=75.591 | | Etotal =-15472.554 grad(E)=13.250 E(BOND)=769.590 E(ANGL)=399.799 | | E(DIHE)=1503.612 E(IMPR)=106.272 E(VDW )=1749.149 E(ELEC)=-20049.138 | | E(HARM)=0.000 E(CDIH)=0.309 E(NCS )=0.000 E(NOE )=47.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14504.531 E(kin)=969.356 temperature=74.793 | | Etotal =-15473.887 grad(E)=13.382 E(BOND)=770.723 E(ANGL)=389.247 | | E(DIHE)=1504.388 E(IMPR)=111.734 E(VDW )=1747.751 E(ELEC)=-20048.482 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=49.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.411 E(kin)=8.757 temperature=0.676 | | Etotal =12.511 grad(E)=0.161 E(BOND)=23.812 E(ANGL)=7.791 | | E(DIHE)=2.054 E(IMPR)=3.211 E(VDW )=14.297 E(ELEC)=31.074 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=2.190 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14420.776 E(kin)=989.669 temperature=76.361 | | Etotal =-15410.445 grad(E)=13.660 E(BOND)=780.069 E(ANGL)=394.321 | | E(DIHE)=1504.445 E(IMPR)=112.914 E(VDW )=1743.123 E(ELEC)=-19996.904 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=50.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.491 E(kin)=26.588 temperature=2.051 | | Etotal =92.509 grad(E)=0.474 E(BOND)=27.645 E(ANGL)=13.867 | | E(DIHE)=2.286 E(IMPR)=4.863 E(VDW )=39.423 E(ELEC)=108.132 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14492.064 E(kin)=974.878 temperature=75.219 | | Etotal =-15466.942 grad(E)=13.383 E(BOND)=777.115 E(ANGL)=394.213 | | E(DIHE)=1502.570 E(IMPR)=110.737 E(VDW )=1777.025 E(ELEC)=-20084.143 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14492.260 E(kin)=971.966 temperature=74.995 | | Etotal =-15464.225 grad(E)=13.405 E(BOND)=772.491 E(ANGL)=390.679 | | E(DIHE)=1503.398 E(IMPR)=107.211 E(VDW )=1759.290 E(ELEC)=-20049.643 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=51.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.209 E(kin)=6.228 temperature=0.481 | | Etotal =6.210 grad(E)=0.101 E(BOND)=24.262 E(ANGL)=9.116 | | E(DIHE)=2.819 E(IMPR)=4.054 E(VDW )=11.989 E(ELEC)=32.075 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=4.138 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14438.647 E(kin)=985.243 temperature=76.019 | | Etotal =-15423.890 grad(E)=13.596 E(BOND)=778.175 E(ANGL)=393.411 | | E(DIHE)=1504.183 E(IMPR)=111.488 E(VDW )=1747.165 E(ELEC)=-20010.089 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=50.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.877 E(kin)=24.468 temperature=1.888 | | Etotal =83.489 grad(E)=0.428 E(BOND)=27.039 E(ANGL)=12.942 | | E(DIHE)=2.472 E(IMPR)=5.286 E(VDW )=35.363 E(ELEC)=97.714 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : 0.00979 -0.00927 0.00006 ang. mom. [amu A/ps] : 35853.26179 15001.85741 40418.33073 kin. ener. [Kcal/mol] : 0.04722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-14814.939 E(kin)=652.003 temperature=50.307 | | Etotal =-15466.942 grad(E)=13.383 E(BOND)=777.115 E(ANGL)=394.213 | | E(DIHE)=1502.570 E(IMPR)=110.737 E(VDW )=1777.025 E(ELEC)=-20084.143 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15155.172 E(kin)=662.116 temperature=51.087 | | Etotal =-15817.288 grad(E)=11.080 E(BOND)=712.624 E(ANGL)=333.428 | | E(DIHE)=1502.691 E(IMPR)=92.654 E(VDW )=1803.260 E(ELEC)=-20308.491 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=45.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15027.320 E(kin)=689.526 temperature=53.202 | | Etotal =-15716.846 grad(E)=11.523 E(BOND)=721.291 E(ANGL)=341.195 | | E(DIHE)=1501.564 E(IMPR)=98.814 E(VDW )=1757.220 E(ELEC)=-20187.658 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=49.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.455 E(kin)=22.666 temperature=1.749 | | Etotal =88.918 grad(E)=0.518 E(BOND)=14.899 E(ANGL)=13.857 | | E(DIHE)=1.523 E(IMPR)=5.450 E(VDW )=19.515 E(ELEC)=70.280 | | E(HARM)=0.000 E(CDIH)=0.290 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15223.070 E(kin)=650.459 temperature=50.188 | | Etotal =-15873.530 grad(E)=10.702 E(BOND)=731.214 E(ANGL)=310.767 | | E(DIHE)=1503.804 E(IMPR)=95.177 E(VDW )=1844.269 E(ELEC)=-20410.090 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=50.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15195.854 E(kin)=655.943 temperature=50.611 | | Etotal =-15851.797 grad(E)=10.855 E(BOND)=709.619 E(ANGL)=323.424 | | E(DIHE)=1501.729 E(IMPR)=96.911 E(VDW )=1829.282 E(ELEC)=-20362.093 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=48.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.303 E(kin)=8.062 temperature=0.622 | | Etotal =17.265 grad(E)=0.176 E(BOND)=12.579 E(ANGL)=7.529 | | E(DIHE)=2.153 E(IMPR)=2.037 E(VDW )=13.698 E(ELEC)=30.080 | | E(HARM)=0.000 E(CDIH)=0.237 E(NCS )=0.000 E(NOE )=2.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15111.587 E(kin)=672.735 temperature=51.907 | | Etotal =-15784.321 grad(E)=11.189 E(BOND)=715.455 E(ANGL)=332.309 | | E(DIHE)=1501.646 E(IMPR)=97.863 E(VDW )=1793.251 E(ELEC)=-20274.875 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=49.242 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.264 E(kin)=23.903 temperature=1.844 | | Etotal =93.033 grad(E)=0.511 E(BOND)=14.972 E(ANGL)=14.258 | | E(DIHE)=1.867 E(IMPR)=4.223 E(VDW )=39.780 E(ELEC)=102.611 | | E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=3.422 | | 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 530941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15221.577 E(kin)=661.451 temperature=51.036 | | Etotal =-15883.028 grad(E)=10.678 E(BOND)=715.628 E(ANGL)=318.310 | | E(DIHE)=1501.304 E(IMPR)=95.267 E(VDW )=1843.800 E(ELEC)=-20404.598 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=45.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15227.869 E(kin)=648.121 temperature=50.008 | | Etotal =-15875.990 grad(E)=10.733 E(BOND)=706.607 E(ANGL)=321.962 | | E(DIHE)=1500.552 E(IMPR)=94.540 E(VDW )=1857.027 E(ELEC)=-20408.097 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=50.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.818 E(kin)=7.032 temperature=0.543 | | Etotal =8.100 grad(E)=0.136 E(BOND)=13.313 E(ANGL)=4.834 | | E(DIHE)=1.748 E(IMPR)=2.188 E(VDW )=9.702 E(ELEC)=16.297 | | E(HARM)=0.000 E(CDIH)=0.274 E(NCS )=0.000 E(NOE )=2.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15150.348 E(kin)=664.530 temperature=51.274 | | Etotal =-15814.877 grad(E)=11.037 E(BOND)=712.506 E(ANGL)=328.860 | | E(DIHE)=1501.282 E(IMPR)=96.755 E(VDW )=1814.510 E(ELEC)=-20319.283 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=49.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.541 E(kin)=23.065 temperature=1.780 | | Etotal =87.518 grad(E)=0.476 E(BOND)=15.030 E(ANGL)=12.927 | | E(DIHE)=1.899 E(IMPR)=3.992 E(VDW )=44.612 E(ELEC)=105.128 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=3.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15210.147 E(kin)=640.604 temperature=49.428 | | Etotal =-15850.751 grad(E)=11.067 E(BOND)=727.594 E(ANGL)=326.375 | | E(DIHE)=1501.324 E(IMPR)=92.737 E(VDW )=1804.678 E(ELEC)=-20353.299 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=49.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15219.846 E(kin)=646.415 temperature=49.876 | | Etotal =-15866.262 grad(E)=10.755 E(BOND)=708.565 E(ANGL)=321.464 | | E(DIHE)=1501.205 E(IMPR)=96.702 E(VDW )=1823.420 E(ELEC)=-20366.781 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=48.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.263 E(kin)=6.428 temperature=0.496 | | Etotal =8.058 grad(E)=0.166 E(BOND)=11.304 E(ANGL)=6.539 | | E(DIHE)=1.782 E(IMPR)=3.084 E(VDW )=24.742 E(ELEC)=26.376 | | E(HARM)=0.000 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=1.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15167.722 E(kin)=660.001 temperature=50.924 | | Etotal =-15827.723 grad(E)=10.967 E(BOND)=711.521 E(ANGL)=327.011 | | E(DIHE)=1501.262 E(IMPR)=96.742 E(VDW )=1816.737 E(ELEC)=-20331.157 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=49.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.898 E(kin)=21.699 temperature=1.674 | | Etotal =79.094 grad(E)=0.438 E(BOND)=14.293 E(ANGL)=12.095 | | E(DIHE)=1.871 E(IMPR)=3.786 E(VDW )=40.750 E(ELEC)=94.265 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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 4348 SELRPN: 532 atoms have been selected out of 4348 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 4348 SELRPN: 532 atoms have been selected out of 4348 SELRPN: 532 atoms have been selected out of 4348 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 SELRPN: 4348 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 SELRPN: 2 atoms have been selected out of 4348 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 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 SELRPN: 6 atoms have been selected out of 4348 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 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 SELRPN: 1 atoms have been selected out of 4348 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 62 atoms have been selected out of 4348 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 SELRPN: 67 atoms have been selected out of 4348 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4348 atoms have been selected out of 4348 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= 13044 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 velocity [A/ps] : -0.00628 0.00129 -0.01067 ang. mom. [amu A/ps] : -6768.53724 4963.20687 55610.25927 kin. ener. [Kcal/mol] : 0.04028 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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)=-15534.272 E(kin)=316.479 temperature=24.419 | | Etotal =-15850.751 grad(E)=11.067 E(BOND)=727.594 E(ANGL)=326.375 | | E(DIHE)=1501.324 E(IMPR)=92.737 E(VDW )=1804.678 E(ELEC)=-20353.299 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=49.236 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15855.140 E(kin)=338.847 temperature=26.145 | | Etotal =-16193.987 grad(E)=7.920 E(BOND)=654.217 E(ANGL)=269.014 | | E(DIHE)=1498.506 E(IMPR)=84.403 E(VDW )=1869.657 E(ELEC)=-20616.913 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=46.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15737.632 E(kin)=363.420 temperature=28.041 | | Etotal =-16101.052 grad(E)=8.508 E(BOND)=649.483 E(ANGL)=279.135 | | E(DIHE)=1499.375 E(IMPR)=87.219 E(VDW )=1811.593 E(ELEC)=-20476.099 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=47.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.823 E(kin)=23.327 temperature=1.800 | | Etotal =84.371 grad(E)=0.693 E(BOND)=16.693 E(ANGL)=14.710 | | E(DIHE)=1.117 E(IMPR)=2.757 E(VDW )=26.879 E(ELEC)=81.130 | | E(HARM)=0.000 E(CDIH)=0.150 E(NCS )=0.000 E(NOE )=1.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15922.051 E(kin)=326.755 temperature=25.212 | | Etotal =-16248.806 grad(E)=7.356 E(BOND)=662.098 E(ANGL)=254.696 | | E(DIHE)=1501.257 E(IMPR)=85.541 E(VDW )=1943.676 E(ELEC)=-20745.533 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=48.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15894.356 E(kin)=331.826 temperature=25.603 | | Etotal =-16226.182 grad(E)=7.643 E(BOND)=638.846 E(ANGL)=263.526 | | E(DIHE)=1500.288 E(IMPR)=83.682 E(VDW )=1921.120 E(ELEC)=-20683.086 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=48.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.042 E(kin)=8.177 temperature=0.631 | | Etotal =18.644 grad(E)=0.317 E(BOND)=13.752 E(ANGL)=5.545 | | E(DIHE)=1.046 E(IMPR)=1.769 E(VDW )=22.502 E(ELEC)=42.072 | | E(HARM)=0.000 E(CDIH)=0.150 E(NCS )=0.000 E(NOE )=1.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15815.994 E(kin)=347.623 temperature=26.822 | | Etotal =-16163.617 grad(E)=8.075 E(BOND)=644.165 E(ANGL)=271.330 | | E(DIHE)=1499.831 E(IMPR)=85.451 E(VDW )=1866.356 E(ELEC)=-20579.592 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=48.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.792 E(kin)=23.560 temperature=1.818 | | Etotal =87.449 grad(E)=0.691 E(BOND)=16.192 E(ANGL)=13.582 | | E(DIHE)=1.174 E(IMPR)=2.914 E(VDW )=60.112 E(ELEC)=122.012 | | E(HARM)=0.000 E(CDIH)=0.162 E(NCS )=0.000 E(NOE )=1.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 533300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15918.662 E(kin)=329.397 temperature=25.416 | | Etotal =-16248.060 grad(E)=7.282 E(BOND)=631.935 E(ANGL)=261.475 | | E(DIHE)=1500.002 E(IMPR)=81.296 E(VDW )=1899.555 E(ELEC)=-20670.519 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=47.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15926.199 E(kin)=323.695 temperature=24.976 | | Etotal =-16249.894 grad(E)=7.465 E(BOND)=635.746 E(ANGL)=260.856 | | E(DIHE)=1500.141 E(IMPR)=84.037 E(VDW )=1925.545 E(ELEC)=-20704.146 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=47.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.621 E(kin)=5.974 temperature=0.461 | | Etotal =7.009 grad(E)=0.177 E(BOND)=10.174 E(ANGL)=3.900 | | E(DIHE)=1.246 E(IMPR)=1.777 E(VDW )=15.952 E(ELEC)=23.885 | | E(HARM)=0.000 E(CDIH)=0.159 E(NCS )=0.000 E(NOE )=2.086 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15852.729 E(kin)=339.647 temperature=26.206 | | Etotal =-16192.376 grad(E)=7.872 E(BOND)=641.358 E(ANGL)=267.839 | | E(DIHE)=1499.935 E(IMPR)=84.979 E(VDW )=1886.086 E(ELEC)=-20621.110 | | E(HARM)=0.000 E(CDIH)=0.667 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 150 steps ----------------------- | E(kin)+E(total)=101.520 E(kin)=22.565 temperature=1.741 | | Etotal =82.273 grad(E)=0.641 E(BOND)=15.001 E(ANGL)=12.346 | | E(DIHE)=1.208 E(IMPR)=2.675 E(VDW )=57.204 E(ELEC)=116.457 | | E(HARM)=0.000 E(CDIH)=0.161 E(NCS )=0.000 E(NOE )=1.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15891.376 E(kin)=322.625 temperature=24.893 | | Etotal =-16214.001 grad(E)=7.770 E(BOND)=642.469 E(ANGL)=270.246 | | E(DIHE)=1499.372 E(IMPR)=86.101 E(VDW )=1899.263 E(ELEC)=-20660.959 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=48.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15905.979 E(kin)=320.676 temperature=24.743 | | Etotal =-16226.655 grad(E)=7.586 E(BOND)=635.540 E(ANGL)=265.207 | | E(DIHE)=1499.281 E(IMPR)=83.532 E(VDW )=1892.037 E(ELEC)=-20651.307 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=48.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.352 E(kin)=3.016 temperature=0.233 | | Etotal =8.950 grad(E)=0.099 E(BOND)=10.519 E(ANGL)=3.641 | | E(DIHE)=1.214 E(IMPR)=2.985 E(VDW )=6.186 E(ELEC)=11.236 | | E(HARM)=0.000 E(CDIH)=0.196 E(NCS )=0.000 E(NOE )=1.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15866.041 E(kin)=334.904 temperature=25.840 | | Etotal =-16200.945 grad(E)=7.800 E(BOND)=639.904 E(ANGL)=267.181 | | E(DIHE)=1499.771 E(IMPR)=84.617 E(VDW )=1887.574 E(ELEC)=-20628.659 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=47.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.988 E(kin)=21.251 temperature=1.640 | | Etotal =72.917 grad(E)=0.571 E(BOND)=14.240 E(ANGL)=10.906 | | E(DIHE)=1.242 E(IMPR)=2.826 E(VDW )=49.704 E(ELEC)=101.854 | | E(HARM)=0.000 E(CDIH)=0.184 E(NCS )=0.000 E(NOE )=1.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.55465 16.80410 -3.97973 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= 13044 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16214.001 grad(E)=7.770 E(BOND)=642.469 E(ANGL)=270.246 | | E(DIHE)=1499.372 E(IMPR)=86.101 E(VDW )=1899.263 E(ELEC)=-20660.959 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=48.541 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16221.607 grad(E)=7.444 E(BOND)=639.126 E(ANGL)=266.656 | | E(DIHE)=1499.359 E(IMPR)=85.600 E(VDW )=1899.163 E(ELEC)=-20660.989 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=48.530 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16275.305 grad(E)=4.820 E(BOND)=614.042 E(ANGL)=242.132 | | E(DIHE)=1499.283 E(IMPR)=82.884 E(VDW )=1898.384 E(ELEC)=-20661.255 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=48.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16306.069 grad(E)=4.150 E(BOND)=593.147 E(ANGL)=231.668 | | E(DIHE)=1499.298 E(IMPR)=84.962 E(VDW )=1897.607 E(ELEC)=-20661.659 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=48.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16322.840 grad(E)=5.600 E(BOND)=575.177 E(ANGL)=228.292 | | E(DIHE)=1499.353 E(IMPR)=90.963 E(VDW )=1895.011 E(ELEC)=-20660.346 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=48.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16325.359 grad(E)=3.965 E(BOND)=578.598 E(ANGL)=228.886 | | E(DIHE)=1499.320 E(IMPR)=84.102 E(VDW )=1895.671 E(ELEC)=-20660.696 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=48.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16347.471 grad(E)=2.099 E(BOND)=567.587 E(ANGL)=223.568 | | E(DIHE)=1498.755 E(IMPR)=80.554 E(VDW )=1892.842 E(ELEC)=-20659.383 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=47.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16349.021 grad(E)=2.469 E(BOND)=566.672 E(ANGL)=222.886 | | E(DIHE)=1498.585 E(IMPR)=81.270 E(VDW )=1891.936 E(ELEC)=-20658.934 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=47.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16355.534 grad(E)=3.164 E(BOND)=563.725 E(ANGL)=221.059 | | E(DIHE)=1498.485 E(IMPR)=82.615 E(VDW )=1889.644 E(ELEC)=-20659.434 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=47.736 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16356.132 grad(E)=2.389 E(BOND)=564.120 E(ANGL)=221.314 | | E(DIHE)=1498.493 E(IMPR)=80.702 E(VDW )=1890.148 E(ELEC)=-20659.321 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=47.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16365.911 grad(E)=1.748 E(BOND)=561.356 E(ANGL)=219.647 | | E(DIHE)=1498.644 E(IMPR)=79.283 E(VDW )=1887.850 E(ELEC)=-20660.965 | | E(HARM)=0.000 E(CDIH)=0.634 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16368.652 grad(E)=2.524 E(BOND)=560.966 E(ANGL)=219.088 | | E(DIHE)=1498.813 E(IMPR)=80.760 E(VDW )=1885.932 E(ELEC)=-20662.405 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=47.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16381.552 grad(E)=2.108 E(BOND)=560.821 E(ANGL)=218.245 | | E(DIHE)=1498.876 E(IMPR)=79.082 E(VDW )=1881.223 E(ELEC)=-20667.978 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=47.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16381.564 grad(E)=2.174 E(BOND)=560.931 E(ANGL)=218.284 | | E(DIHE)=1498.885 E(IMPR)=79.228 E(VDW )=1881.083 E(ELEC)=-20668.156 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=47.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16393.286 grad(E)=2.067 E(BOND)=560.859 E(ANGL)=217.108 | | E(DIHE)=1499.076 E(IMPR)=78.808 E(VDW )=1877.329 E(ELEC)=-20674.597 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=47.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16393.900 grad(E)=2.584 E(BOND)=561.711 E(ANGL)=217.272 | | E(DIHE)=1499.163 E(IMPR)=79.906 E(VDW )=1876.345 E(ELEC)=-20676.430 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=47.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-16406.838 grad(E)=3.000 E(BOND)=563.550 E(ANGL)=215.451 | | E(DIHE)=1499.241 E(IMPR)=81.143 E(VDW )=1872.231 E(ELEC)=-20686.480 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=47.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16406.869 grad(E)=3.150 E(BOND)=563.763 E(ANGL)=215.448 | | E(DIHE)=1499.248 E(IMPR)=81.588 E(VDW )=1872.047 E(ELEC)=-20686.988 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=47.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16418.490 grad(E)=2.782 E(BOND)=566.779 E(ANGL)=215.278 | | E(DIHE)=1499.283 E(IMPR)=81.695 E(VDW )=1868.941 E(ELEC)=-20698.531 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=47.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16418.616 grad(E)=2.503 E(BOND)=566.242 E(ANGL)=215.131 | | E(DIHE)=1499.271 E(IMPR)=80.952 E(VDW )=1869.185 E(ELEC)=-20697.452 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=47.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16428.376 grad(E)=1.630 E(BOND)=567.042 E(ANGL)=214.339 | | E(DIHE)=1499.534 E(IMPR)=78.782 E(VDW )=1867.849 E(ELEC)=-20704.056 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=47.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16429.453 grad(E)=2.083 E(BOND)=568.564 E(ANGL)=214.411 | | E(DIHE)=1499.662 E(IMPR)=79.432 E(VDW )=1867.373 E(ELEC)=-20707.079 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=47.643 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16433.552 grad(E)=2.537 E(BOND)=570.472 E(ANGL)=214.130 | | E(DIHE)=1499.832 E(IMPR)=79.732 E(VDW )=1866.482 E(ELEC)=-20712.410 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=47.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-16434.614 grad(E)=1.620 E(BOND)=569.381 E(ANGL)=213.953 | | E(DIHE)=1499.763 E(IMPR)=78.133 E(VDW )=1866.711 E(ELEC)=-20710.751 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=47.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16438.886 grad(E)=1.207 E(BOND)=568.564 E(ANGL)=213.595 | | E(DIHE)=1499.693 E(IMPR)=76.992 E(VDW )=1866.373 E(ELEC)=-20712.207 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=47.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16439.557 grad(E)=1.661 E(BOND)=568.559 E(ANGL)=213.657 | | E(DIHE)=1499.660 E(IMPR)=77.347 E(VDW )=1866.218 E(ELEC)=-20713.051 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=47.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16446.086 grad(E)=1.394 E(BOND)=566.489 E(ANGL)=213.283 | | E(DIHE)=1499.486 E(IMPR)=76.160 E(VDW )=1866.261 E(ELEC)=-20715.623 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=47.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16446.836 grad(E)=1.897 E(BOND)=566.107 E(ANGL)=213.522 | | E(DIHE)=1499.424 E(IMPR)=76.792 E(VDW )=1866.370 E(ELEC)=-20716.831 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=47.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16454.291 grad(E)=1.639 E(BOND)=563.835 E(ANGL)=213.718 | | E(DIHE)=1499.553 E(IMPR)=75.795 E(VDW )=1867.102 E(ELEC)=-20721.886 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=47.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16454.295 grad(E)=1.679 E(BOND)=563.828 E(ANGL)=213.756 | | E(DIHE)=1499.557 E(IMPR)=75.858 E(VDW )=1867.128 E(ELEC)=-20722.011 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=47.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16457.502 grad(E)=2.466 E(BOND)=562.550 E(ANGL)=213.699 | | E(DIHE)=1499.160 E(IMPR)=77.849 E(VDW )=1868.089 E(ELEC)=-20726.254 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=46.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16458.322 grad(E)=1.617 E(BOND)=562.544 E(ANGL)=213.485 | | E(DIHE)=1499.277 E(IMPR)=76.110 E(VDW )=1867.748 E(ELEC)=-20724.940 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=46.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16462.051 grad(E)=1.356 E(BOND)=562.036 E(ANGL)=213.253 | | E(DIHE)=1499.096 E(IMPR)=75.422 E(VDW )=1868.421 E(ELEC)=-20727.598 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=46.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16462.051 grad(E)=1.353 E(BOND)=562.035 E(ANGL)=213.253 | | E(DIHE)=1499.097 E(IMPR)=75.420 E(VDW )=1868.420 E(ELEC)=-20727.594 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=46.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16465.561 grad(E)=1.353 E(BOND)=561.553 E(ANGL)=212.683 | | E(DIHE)=1499.174 E(IMPR)=75.155 E(VDW )=1868.901 E(ELEC)=-20730.266 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=46.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16466.031 grad(E)=1.935 E(BOND)=561.569 E(ANGL)=212.582 | | E(DIHE)=1499.222 E(IMPR)=75.858 E(VDW )=1869.189 E(ELEC)=-20731.658 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=46.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16470.900 grad(E)=1.226 E(BOND)=562.396 E(ANGL)=212.444 | | E(DIHE)=1499.300 E(IMPR)=74.721 E(VDW )=1870.060 E(ELEC)=-20736.993 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=46.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16471.156 grad(E)=1.476 E(BOND)=562.918 E(ANGL)=212.599 | | E(DIHE)=1499.330 E(IMPR)=74.993 E(VDW )=1870.352 E(ELEC)=-20738.519 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=46.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16475.524 grad(E)=1.042 E(BOND)=563.651 E(ANGL)=212.555 | | E(DIHE)=1499.304 E(IMPR)=74.739 E(VDW )=1871.147 E(ELEC)=-20744.124 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=46.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-16476.725 grad(E)=1.465 E(BOND)=565.114 E(ANGL)=213.059 | | E(DIHE)=1499.301 E(IMPR)=75.539 E(VDW )=1871.950 E(ELEC)=-20748.958 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=46.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-16479.990 grad(E)=2.150 E(BOND)=567.392 E(ANGL)=213.651 | | E(DIHE)=1499.244 E(IMPR)=75.892 E(VDW )=1873.744 E(ELEC)=-20757.404 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=46.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16480.628 grad(E)=1.472 E(BOND)=566.395 E(ANGL)=213.242 | | E(DIHE)=1499.248 E(IMPR)=74.874 E(VDW )=1873.175 E(ELEC)=-20754.983 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=46.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16483.009 grad(E)=2.139 E(BOND)=566.914 E(ANGL)=212.172 | | E(DIHE)=1498.838 E(IMPR)=76.101 E(VDW )=1874.719 E(ELEC)=-20759.267 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=46.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16483.436 grad(E)=1.483 E(BOND)=566.558 E(ANGL)=212.346 | | E(DIHE)=1498.948 E(IMPR)=75.043 E(VDW )=1874.257 E(ELEC)=-20758.070 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=46.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16486.746 grad(E)=0.974 E(BOND)=566.596 E(ANGL)=211.097 | | E(DIHE)=1498.761 E(IMPR)=74.604 E(VDW )=1875.490 E(ELEC)=-20760.750 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=46.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16486.856 grad(E)=1.142 E(BOND)=566.777 E(ANGL)=210.927 | | E(DIHE)=1498.726 E(IMPR)=74.814 E(VDW )=1875.778 E(ELEC)=-20761.331 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=46.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16489.505 grad(E)=0.884 E(BOND)=566.530 E(ANGL)=210.721 | | E(DIHE)=1498.573 E(IMPR)=74.573 E(VDW )=1876.801 E(ELEC)=-20764.086 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=46.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16489.786 grad(E)=1.173 E(BOND)=566.692 E(ANGL)=210.813 | | E(DIHE)=1498.511 E(IMPR)=74.864 E(VDW )=1877.287 E(ELEC)=-20765.319 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=46.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-16491.879 grad(E)=1.674 E(BOND)=566.219 E(ANGL)=211.414 | | E(DIHE)=1498.353 E(IMPR)=75.209 E(VDW )=1878.880 E(ELEC)=-20769.346 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=46.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-16492.065 grad(E)=1.275 E(BOND)=566.209 E(ANGL)=211.194 | | E(DIHE)=1498.385 E(IMPR)=74.706 E(VDW )=1878.510 E(ELEC)=-20768.453 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=46.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16494.995 grad(E)=0.927 E(BOND)=564.957 E(ANGL)=210.997 | | E(DIHE)=1498.371 E(IMPR)=74.295 E(VDW )=1879.728 E(ELEC)=-20770.825 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=46.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16495.255 grad(E)=1.193 E(BOND)=564.707 E(ANGL)=211.090 | | E(DIHE)=1498.372 E(IMPR)=74.567 E(VDW )=1880.246 E(ELEC)=-20771.769 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=46.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16497.764 grad(E)=1.224 E(BOND)=562.940 E(ANGL)=210.018 | | E(DIHE)=1498.518 E(IMPR)=75.007 E(VDW )=1881.794 E(ELEC)=-20773.748 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=47.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16497.790 grad(E)=1.106 E(BOND)=563.048 E(ANGL)=210.072 | | E(DIHE)=1498.503 E(IMPR)=74.820 E(VDW )=1881.644 E(ELEC)=-20773.566 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=47.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16499.347 grad(E)=1.469 E(BOND)=562.381 E(ANGL)=209.397 | | E(DIHE)=1498.513 E(IMPR)=75.471 E(VDW )=1882.967 E(ELEC)=-20775.910 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=47.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-16499.485 grad(E)=1.116 E(BOND)=562.428 E(ANGL)=209.487 | | E(DIHE)=1498.509 E(IMPR)=75.022 E(VDW )=1882.663 E(ELEC)=-20775.390 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=47.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16501.167 grad(E)=0.977 E(BOND)=562.890 E(ANGL)=209.390 | | E(DIHE)=1498.551 E(IMPR)=74.805 E(VDW )=1883.741 E(ELEC)=-20778.448 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=47.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16501.167 grad(E)=0.970 E(BOND)=562.883 E(ANGL)=209.389 | | E(DIHE)=1498.551 E(IMPR)=74.798 E(VDW )=1883.732 E(ELEC)=-20778.424 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=47.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16502.975 grad(E)=0.731 E(BOND)=563.740 E(ANGL)=209.217 | | E(DIHE)=1498.565 E(IMPR)=74.684 E(VDW )=1884.537 E(ELEC)=-20781.664 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=47.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-16503.369 grad(E)=1.049 E(BOND)=564.622 E(ANGL)=209.280 | | E(DIHE)=1498.583 E(IMPR)=75.035 E(VDW )=1885.156 E(ELEC)=-20784.037 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=47.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16505.484 grad(E)=1.240 E(BOND)=565.984 E(ANGL)=209.151 | | E(DIHE)=1498.742 E(IMPR)=74.946 E(VDW )=1886.544 E(ELEC)=-20788.823 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=47.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16505.487 grad(E)=1.193 E(BOND)=565.915 E(ANGL)=209.144 | | E(DIHE)=1498.735 E(IMPR)=74.899 E(VDW )=1886.490 E(ELEC)=-20788.643 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=47.357 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16507.633 grad(E)=0.925 E(BOND)=566.821 E(ANGL)=209.014 | | E(DIHE)=1498.447 E(IMPR)=74.736 E(VDW )=1887.844 E(ELEC)=-20792.396 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=47.310 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16507.633 grad(E)=0.937 E(BOND)=566.839 E(ANGL)=209.017 | | E(DIHE)=1498.443 E(IMPR)=74.749 E(VDW )=1887.862 E(ELEC)=-20792.444 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=47.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16509.322 grad(E)=0.766 E(BOND)=567.015 E(ANGL)=208.873 | | E(DIHE)=1498.386 E(IMPR)=74.521 E(VDW )=1888.742 E(ELEC)=-20794.709 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=47.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16509.460 grad(E)=0.996 E(BOND)=567.223 E(ANGL)=208.903 | | E(DIHE)=1498.367 E(IMPR)=74.690 E(VDW )=1889.093 E(ELEC)=-20795.568 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=47.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16510.612 grad(E)=1.467 E(BOND)=567.699 E(ANGL)=209.018 | | E(DIHE)=1498.509 E(IMPR)=75.141 E(VDW )=1890.565 E(ELEC)=-20799.298 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=47.104 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16510.794 grad(E)=1.037 E(BOND)=567.483 E(ANGL)=208.936 | | E(DIHE)=1498.469 E(IMPR)=74.683 E(VDW )=1890.156 E(ELEC)=-20798.293 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=47.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16512.428 grad(E)=0.750 E(BOND)=567.356 E(ANGL)=209.164 | | E(DIHE)=1498.470 E(IMPR)=74.607 E(VDW )=1891.297 E(ELEC)=-20801.028 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=47.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16512.515 grad(E)=0.919 E(BOND)=567.409 E(ANGL)=209.294 | | E(DIHE)=1498.472 E(IMPR)=74.799 E(VDW )=1891.640 E(ELEC)=-20801.819 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=47.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16514.179 grad(E)=0.682 E(BOND)=566.432 E(ANGL)=209.538 | | E(DIHE)=1498.485 E(IMPR)=74.467 E(VDW )=1892.766 E(ELEC)=-20803.432 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=46.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16514.275 grad(E)=0.844 E(BOND)=566.246 E(ANGL)=209.687 | | E(DIHE)=1498.493 E(IMPR)=74.568 E(VDW )=1893.124 E(ELEC)=-20803.923 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=46.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16516.002 grad(E)=0.735 E(BOND)=564.616 E(ANGL)=209.384 | | E(DIHE)=1498.427 E(IMPR)=74.496 E(VDW )=1894.582 E(ELEC)=-20804.803 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=46.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16516.050 grad(E)=0.863 E(BOND)=564.384 E(ANGL)=209.384 | | E(DIHE)=1498.415 E(IMPR)=74.611 E(VDW )=1894.877 E(ELEC)=-20804.974 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=46.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-16516.901 grad(E)=1.445 E(BOND)=563.732 E(ANGL)=209.493 | | E(DIHE)=1498.294 E(IMPR)=75.472 E(VDW )=1896.911 E(ELEC)=-20807.797 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=46.382 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16517.217 grad(E)=0.903 E(BOND)=563.830 E(ANGL)=209.375 | | E(DIHE)=1498.331 E(IMPR)=74.800 E(VDW )=1896.202 E(ELEC)=-20806.833 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=46.474 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16518.412 grad(E)=0.754 E(BOND)=564.119 E(ANGL)=209.901 | | E(DIHE)=1498.403 E(IMPR)=74.583 E(VDW )=1897.610 E(ELEC)=-20810.005 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=46.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16518.413 grad(E)=0.772 E(BOND)=564.133 E(ANGL)=209.918 | | E(DIHE)=1498.405 E(IMPR)=74.593 E(VDW )=1897.645 E(ELEC)=-20810.082 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=46.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16519.432 grad(E)=0.764 E(BOND)=564.477 E(ANGL)=210.235 | | E(DIHE)=1498.360 E(IMPR)=74.575 E(VDW )=1898.866 E(ELEC)=-20812.910 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=46.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16519.459 grad(E)=0.899 E(BOND)=564.578 E(ANGL)=210.318 | | E(DIHE)=1498.354 E(IMPR)=74.674 E(VDW )=1899.103 E(ELEC)=-20813.449 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=46.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16520.626 grad(E)=0.743 E(BOND)=565.143 E(ANGL)=210.265 | | E(DIHE)=1498.174 E(IMPR)=74.703 E(VDW )=1900.708 E(ELEC)=-20816.577 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=46.308 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16520.642 grad(E)=0.832 E(BOND)=565.249 E(ANGL)=210.277 | | E(DIHE)=1498.151 E(IMPR)=74.787 E(VDW )=1900.922 E(ELEC)=-20816.987 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=46.308 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16521.961 grad(E)=0.623 E(BOND)=565.810 E(ANGL)=209.614 | | E(DIHE)=1498.044 E(IMPR)=74.756 E(VDW )=1902.585 E(ELEC)=-20819.648 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=46.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16522.093 grad(E)=0.815 E(BOND)=566.173 E(ANGL)=209.404 | | E(DIHE)=1498.003 E(IMPR)=74.957 E(VDW )=1903.317 E(ELEC)=-20820.793 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=46.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16523.535 grad(E)=0.833 E(BOND)=567.354 E(ANGL)=209.156 | | E(DIHE)=1498.168 E(IMPR)=74.487 E(VDW )=1905.605 E(ELEC)=-20825.072 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=46.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16523.537 grad(E)=0.861 E(BOND)=567.408 E(ANGL)=209.155 | | E(DIHE)=1498.174 E(IMPR)=74.495 E(VDW )=1905.685 E(ELEC)=-20825.218 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=46.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16524.393 grad(E)=1.314 E(BOND)=568.763 E(ANGL)=209.431 | | E(DIHE)=1498.288 E(IMPR)=74.705 E(VDW )=1907.928 E(ELEC)=-20830.289 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=46.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16524.563 grad(E)=0.901 E(BOND)=568.297 E(ANGL)=209.304 | | E(DIHE)=1498.253 E(IMPR)=74.364 E(VDW )=1907.269 E(ELEC)=-20828.824 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=46.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16525.762 grad(E)=0.644 E(BOND)=568.922 E(ANGL)=209.421 | | E(DIHE)=1498.174 E(IMPR)=74.344 E(VDW )=1908.793 E(ELEC)=-20832.270 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=46.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.798 grad(E)=0.753 E(BOND)=569.106 E(ANGL)=209.478 | | E(DIHE)=1498.159 E(IMPR)=74.447 E(VDW )=1909.108 E(ELEC)=-20832.968 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=46.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16526.848 grad(E)=0.703 E(BOND)=568.674 E(ANGL)=209.043 | | E(DIHE)=1498.163 E(IMPR)=74.623 E(VDW )=1910.444 E(ELEC)=-20834.738 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=46.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16526.901 grad(E)=0.875 E(BOND)=568.610 E(ANGL)=208.957 | | E(DIHE)=1498.165 E(IMPR)=74.809 E(VDW )=1910.826 E(ELEC)=-20835.234 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=46.310 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16527.987 grad(E)=0.753 E(BOND)=567.611 E(ANGL)=208.457 | | E(DIHE)=1498.455 E(IMPR)=74.622 E(VDW )=1912.515 E(ELEC)=-20836.741 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=46.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16527.988 grad(E)=0.741 E(BOND)=567.623 E(ANGL)=208.463 | | E(DIHE)=1498.450 E(IMPR)=74.615 E(VDW )=1912.488 E(ELEC)=-20836.717 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=46.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16529.107 grad(E)=0.534 E(BOND)=566.691 E(ANGL)=208.294 | | E(DIHE)=1498.564 E(IMPR)=74.573 E(VDW )=1913.592 E(ELEC)=-20837.992 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=46.552 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-16529.384 grad(E)=0.754 E(BOND)=566.146 E(ANGL)=208.290 | | E(DIHE)=1498.662 E(IMPR)=74.787 E(VDW )=1914.498 E(ELEC)=-20839.008 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=46.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0004 ----------------------- | Etotal =-16530.350 grad(E)=0.975 E(BOND)=565.788 E(ANGL)=208.902 | | E(DIHE)=1498.692 E(IMPR)=74.744 E(VDW )=1916.765 E(ELEC)=-20842.652 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=46.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16530.451 grad(E)=0.724 E(BOND)=565.800 E(ANGL)=208.707 | | E(DIHE)=1498.682 E(IMPR)=74.565 E(VDW )=1916.223 E(ELEC)=-20841.797 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=46.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16531.358 grad(E)=0.885 E(BOND)=566.198 E(ANGL)=208.933 | | E(DIHE)=1498.669 E(IMPR)=74.271 E(VDW )=1917.902 E(ELEC)=-20844.798 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=46.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16531.363 grad(E)=0.821 E(BOND)=566.152 E(ANGL)=208.907 | | E(DIHE)=1498.669 E(IMPR)=74.253 E(VDW )=1917.782 E(ELEC)=-20844.586 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=46.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16532.128 grad(E)=0.787 E(BOND)=566.839 E(ANGL)=208.825 | | E(DIHE)=1498.583 E(IMPR)=73.989 E(VDW )=1919.434 E(ELEC)=-20847.348 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=46.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16532.148 grad(E)=0.669 E(BOND)=566.720 E(ANGL)=208.821 | | E(DIHE)=1498.594 E(IMPR)=73.943 E(VDW )=1919.203 E(ELEC)=-20846.966 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=46.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16532.946 grad(E)=0.495 E(BOND)=566.963 E(ANGL)=208.488 | | E(DIHE)=1498.540 E(IMPR)=73.893 E(VDW )=1920.206 E(ELEC)=-20848.609 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=46.962 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-16533.265 grad(E)=0.736 E(BOND)=567.441 E(ANGL)=208.247 | | E(DIHE)=1498.482 E(IMPR)=74.063 E(VDW )=1921.370 E(ELEC)=-20850.487 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=47.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16534.102 grad(E)=0.990 E(BOND)=568.827 E(ANGL)=208.237 | | E(DIHE)=1498.542 E(IMPR)=73.988 E(VDW )=1923.657 E(ELEC)=-20854.988 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=47.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16534.158 grad(E)=0.779 E(BOND)=568.505 E(ANGL)=208.209 | | E(DIHE)=1498.529 E(IMPR)=73.863 E(VDW )=1923.196 E(ELEC)=-20854.091 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=47.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16535.234 grad(E)=0.591 E(BOND)=569.774 E(ANGL)=208.353 | | E(DIHE)=1498.454 E(IMPR)=73.598 E(VDW )=1925.088 E(ELEC)=-20858.130 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=47.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16535.281 grad(E)=0.715 E(BOND)=570.170 E(ANGL)=208.432 | | E(DIHE)=1498.436 E(IMPR)=73.634 E(VDW )=1925.579 E(ELEC)=-20859.163 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=47.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16536.352 grad(E)=0.653 E(BOND)=570.949 E(ANGL)=208.365 | | E(DIHE)=1498.525 E(IMPR)=73.526 E(VDW )=1927.561 E(ELEC)=-20862.956 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=47.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16536.375 grad(E)=0.752 E(BOND)=571.118 E(ANGL)=208.378 | | E(DIHE)=1498.542 E(IMPR)=73.592 E(VDW )=1927.896 E(ELEC)=-20863.587 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=47.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16537.222 grad(E)=1.003 E(BOND)=570.863 E(ANGL)=208.278 | | E(DIHE)=1498.635 E(IMPR)=73.707 E(VDW )=1930.075 E(ELEC)=-20866.583 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=47.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-16537.267 grad(E)=0.806 E(BOND)=570.866 E(ANGL)=208.266 | | E(DIHE)=1498.617 E(IMPR)=73.568 E(VDW )=1929.669 E(ELEC)=-20866.033 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=47.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16538.071 grad(E)=0.756 E(BOND)=570.177 E(ANGL)=208.131 | | E(DIHE)=1498.583 E(IMPR)=73.634 E(VDW )=1931.390 E(ELEC)=-20867.834 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=47.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16538.079 grad(E)=0.684 E(BOND)=570.223 E(ANGL)=208.134 | | E(DIHE)=1498.586 E(IMPR)=73.576 E(VDW )=1931.233 E(ELEC)=-20867.672 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=47.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16538.934 grad(E)=0.488 E(BOND)=569.681 E(ANGL)=207.961 | | E(DIHE)=1498.611 E(IMPR)=73.539 E(VDW )=1932.321 E(ELEC)=-20868.845 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=47.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-16539.159 grad(E)=0.689 E(BOND)=569.390 E(ANGL)=207.908 | | E(DIHE)=1498.635 E(IMPR)=73.711 E(VDW )=1933.248 E(ELEC)=-20869.823 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=47.188 | | 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= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-16539.850 grad(E)=1.046 E(BOND)=568.957 E(ANGL)=208.022 | | E(DIHE)=1498.492 E(IMPR)=74.480 E(VDW )=1935.147 E(ELEC)=-20872.539 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=47.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16539.953 grad(E)=0.748 E(BOND)=569.018 E(ANGL)=207.954 | | E(DIHE)=1498.528 E(IMPR)=74.094 E(VDW )=1934.639 E(ELEC)=-20871.824 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=47.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16540.848 grad(E)=0.591 E(BOND)=568.582 E(ANGL)=208.289 | | E(DIHE)=1498.385 E(IMPR)=74.240 E(VDW )=1935.943 E(ELEC)=-20873.802 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=46.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16540.863 grad(E)=0.669 E(BOND)=568.547 E(ANGL)=208.357 | | E(DIHE)=1498.365 E(IMPR)=74.323 E(VDW )=1936.138 E(ELEC)=-20874.091 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=46.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16541.674 grad(E)=0.635 E(BOND)=567.922 E(ANGL)=208.602 | | E(DIHE)=1498.168 E(IMPR)=74.299 E(VDW )=1937.295 E(ELEC)=-20875.401 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=46.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16541.685 grad(E)=0.713 E(BOND)=567.862 E(ANGL)=208.648 | | E(DIHE)=1498.143 E(IMPR)=74.350 E(VDW )=1937.450 E(ELEC)=-20875.572 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=46.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16542.275 grad(E)=0.870 E(BOND)=567.590 E(ANGL)=208.796 | | E(DIHE)=1498.116 E(IMPR)=74.212 E(VDW )=1938.683 E(ELEC)=-20877.049 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=46.810 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-16542.326 grad(E)=0.662 E(BOND)=567.612 E(ANGL)=208.741 | | E(DIHE)=1498.121 E(IMPR)=74.129 E(VDW )=1938.409 E(ELEC)=-20876.727 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=46.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16543.028 grad(E)=0.495 E(BOND)=567.917 E(ANGL)=208.598 | | E(DIHE)=1498.148 E(IMPR)=73.977 E(VDW )=1939.202 E(ELEC)=-20878.194 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=46.766 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16543.078 grad(E)=0.626 E(BOND)=568.070 E(ANGL)=208.579 | | E(DIHE)=1498.159 E(IMPR)=74.031 E(VDW )=1939.480 E(ELEC)=-20878.701 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=46.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16543.915 grad(E)=0.472 E(BOND)=569.160 E(ANGL)=208.436 | | E(DIHE)=1498.076 E(IMPR)=74.081 E(VDW )=1940.470 E(ELEC)=-20881.349 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=46.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16543.973 grad(E)=0.594 E(BOND)=569.600 E(ANGL)=208.430 | | E(DIHE)=1498.049 E(IMPR)=74.203 E(VDW )=1940.814 E(ELEC)=-20882.253 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=46.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-16544.835 grad(E)=0.635 E(BOND)=570.676 E(ANGL)=208.448 | | E(DIHE)=1497.937 E(IMPR)=74.191 E(VDW )=1942.014 E(ELEC)=-20885.258 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=46.634 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16544.838 grad(E)=0.676 E(BOND)=570.764 E(ANGL)=208.459 | | E(DIHE)=1497.930 E(IMPR)=74.215 E(VDW )=1942.095 E(ELEC)=-20885.457 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=46.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16545.309 grad(E)=0.993 E(BOND)=571.408 E(ANGL)=208.280 | | E(DIHE)=1497.961 E(IMPR)=74.418 E(VDW )=1943.380 E(ELEC)=-20887.965 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=46.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-16545.432 grad(E)=0.649 E(BOND)=571.161 E(ANGL)=208.306 | | E(DIHE)=1497.950 E(IMPR)=74.169 E(VDW )=1942.973 E(ELEC)=-20887.183 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=46.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16546.148 grad(E)=0.482 E(BOND)=571.131 E(ANGL)=208.051 | | E(DIHE)=1497.936 E(IMPR)=74.079 E(VDW )=1943.830 E(ELEC)=-20888.435 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=46.730 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16546.221 grad(E)=0.632 E(BOND)=571.187 E(ANGL)=207.983 | | E(DIHE)=1497.932 E(IMPR)=74.154 E(VDW )=1944.212 E(ELEC)=-20888.982 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=46.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16546.741 grad(E)=0.895 E(BOND)=571.131 E(ANGL)=208.065 | | E(DIHE)=1497.810 E(IMPR)=74.272 E(VDW )=1945.413 E(ELEC)=-20890.835 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=46.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16546.795 grad(E)=0.669 E(BOND)=571.114 E(ANGL)=208.025 | | E(DIHE)=1497.838 E(IMPR)=74.125 E(VDW )=1945.129 E(ELEC)=-20890.403 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=46.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16547.497 grad(E)=0.469 E(BOND)=570.990 E(ANGL)=208.213 | | E(DIHE)=1497.796 E(IMPR)=73.892 E(VDW )=1946.079 E(ELEC)=-20891.917 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=46.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16547.535 grad(E)=0.573 E(BOND)=571.002 E(ANGL)=208.299 | | E(DIHE)=1497.785 E(IMPR)=73.906 E(VDW )=1946.360 E(ELEC)=-20892.357 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=46.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16548.187 grad(E)=0.465 E(BOND)=570.552 E(ANGL)=208.155 | | E(DIHE)=1497.797 E(IMPR)=73.849 E(VDW )=1947.317 E(ELEC)=-20893.353 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=46.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16548.215 grad(E)=0.563 E(BOND)=570.476 E(ANGL)=208.140 | | E(DIHE)=1497.802 E(IMPR)=73.905 E(VDW )=1947.558 E(ELEC)=-20893.599 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=46.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16548.884 grad(E)=0.608 E(BOND)=569.525 E(ANGL)=207.948 | | E(DIHE)=1497.830 E(IMPR)=73.859 E(VDW )=1948.695 E(ELEC)=-20894.257 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=46.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16548.884 grad(E)=0.620 E(BOND)=569.510 E(ANGL)=207.946 | | E(DIHE)=1497.831 E(IMPR)=73.865 E(VDW )=1948.717 E(ELEC)=-20894.269 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=46.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16549.331 grad(E)=0.857 E(BOND)=568.731 E(ANGL)=207.902 | | E(DIHE)=1497.982 E(IMPR)=73.916 E(VDW )=1949.855 E(ELEC)=-20895.265 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=47.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16549.387 grad(E)=0.625 E(BOND)=568.899 E(ANGL)=207.895 | | E(DIHE)=1497.943 E(IMPR)=73.787 E(VDW )=1949.568 E(ELEC)=-20895.018 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=47.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16550.020 grad(E)=0.452 E(BOND)=568.650 E(ANGL)=207.867 | | E(DIHE)=1497.993 E(IMPR)=73.768 E(VDW )=1950.395 E(ELEC)=-20896.272 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=47.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16550.067 grad(E)=0.571 E(BOND)=568.613 E(ANGL)=207.889 | | E(DIHE)=1498.012 E(IMPR)=73.848 E(VDW )=1950.691 E(ELEC)=-20896.714 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=47.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16550.580 grad(E)=0.647 E(BOND)=568.982 E(ANGL)=207.933 | | E(DIHE)=1497.956 E(IMPR)=73.980 E(VDW )=1951.516 E(ELEC)=-20898.555 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=47.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16550.585 grad(E)=0.586 E(BOND)=568.937 E(ANGL)=207.922 | | E(DIHE)=1497.961 E(IMPR)=73.936 E(VDW )=1951.440 E(ELEC)=-20898.389 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=47.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16551.147 grad(E)=0.471 E(BOND)=569.595 E(ANGL)=207.913 | | E(DIHE)=1497.981 E(IMPR)=73.736 E(VDW )=1952.129 E(ELEC)=-20900.101 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=47.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16551.151 grad(E)=0.511 E(BOND)=569.668 E(ANGL)=207.921 | | E(DIHE)=1497.983 E(IMPR)=73.741 E(VDW )=1952.193 E(ELEC)=-20900.259 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=47.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-16551.696 grad(E)=0.422 E(BOND)=570.135 E(ANGL)=207.630 | | E(DIHE)=1498.035 E(IMPR)=73.628 E(VDW )=1952.739 E(ELEC)=-20901.479 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=47.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16551.731 grad(E)=0.535 E(BOND)=570.329 E(ANGL)=207.561 | | E(DIHE)=1498.054 E(IMPR)=73.662 E(VDW )=1952.922 E(ELEC)=-20901.880 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=47.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16552.293 grad(E)=0.580 E(BOND)=571.024 E(ANGL)=207.197 | | E(DIHE)=1497.990 E(IMPR)=73.793 E(VDW )=1953.571 E(ELEC)=-20903.568 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=47.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16552.294 grad(E)=0.562 E(BOND)=570.999 E(ANGL)=207.205 | | E(DIHE)=1497.992 E(IMPR)=73.780 E(VDW )=1953.551 E(ELEC)=-20903.518 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=47.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16552.621 grad(E)=0.824 E(BOND)=571.689 E(ANGL)=207.405 | | E(DIHE)=1497.922 E(IMPR)=73.857 E(VDW )=1954.134 E(ELEC)=-20905.426 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=47.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16552.690 grad(E)=0.559 E(BOND)=571.456 E(ANGL)=207.325 | | E(DIHE)=1497.942 E(IMPR)=73.724 E(VDW )=1953.960 E(ELEC)=-20904.865 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=47.188 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16553.176 grad(E)=0.380 E(BOND)=571.723 E(ANGL)=207.650 | | E(DIHE)=1497.894 E(IMPR)=73.495 E(VDW )=1954.371 E(ELEC)=-20906.139 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=47.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16553.202 grad(E)=0.464 E(BOND)=571.834 E(ANGL)=207.766 | | E(DIHE)=1497.881 E(IMPR)=73.484 E(VDW )=1954.493 E(ELEC)=-20906.509 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=47.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16553.686 grad(E)=0.369 E(BOND)=571.448 E(ANGL)=207.761 | | E(DIHE)=1497.815 E(IMPR)=73.482 E(VDW )=1954.915 E(ELEC)=-20906.951 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=47.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-16553.775 grad(E)=0.526 E(BOND)=571.277 E(ANGL)=207.806 | | E(DIHE)=1497.773 E(IMPR)=73.568 E(VDW )=1955.193 E(ELEC)=-20907.233 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=47.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16554.058 grad(E)=0.842 E(BOND)=570.254 E(ANGL)=207.542 | | E(DIHE)=1497.786 E(IMPR)=73.816 E(VDW )=1955.955 E(ELEC)=-20907.267 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=47.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16554.155 grad(E)=0.532 E(BOND)=570.563 E(ANGL)=207.611 | | E(DIHE)=1497.781 E(IMPR)=73.599 E(VDW )=1955.696 E(ELEC)=-20907.257 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=47.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16554.643 grad(E)=0.378 E(BOND)=569.791 E(ANGL)=207.460 | | E(DIHE)=1497.799 E(IMPR)=73.464 E(VDW )=1956.211 E(ELEC)=-20907.250 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=47.298 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16554.685 grad(E)=0.483 E(BOND)=569.538 E(ANGL)=207.429 | | E(DIHE)=1497.808 E(IMPR)=73.475 E(VDW )=1956.416 E(ELEC)=-20907.245 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=47.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16555.035 grad(E)=0.657 E(BOND)=569.226 E(ANGL)=207.733 | | E(DIHE)=1497.851 E(IMPR)=73.233 E(VDW )=1956.974 E(ELEC)=-20907.966 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=47.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16555.048 grad(E)=0.547 E(BOND)=569.263 E(ANGL)=207.676 | | E(DIHE)=1497.844 E(IMPR)=73.226 E(VDW )=1956.884 E(ELEC)=-20907.852 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=47.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16555.466 grad(E)=0.403 E(BOND)=569.287 E(ANGL)=207.945 | | E(DIHE)=1497.807 E(IMPR)=73.026 E(VDW )=1957.338 E(ELEC)=-20908.778 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=47.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16555.475 grad(E)=0.463 E(BOND)=569.307 E(ANGL)=208.002 | | E(DIHE)=1497.801 E(IMPR)=73.025 E(VDW )=1957.418 E(ELEC)=-20908.938 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=47.319 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16555.876 grad(E)=0.344 E(BOND)=569.381 E(ANGL)=207.876 | | E(DIHE)=1497.774 E(IMPR)=73.067 E(VDW )=1957.767 E(ELEC)=-20909.639 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=47.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16555.923 grad(E)=0.455 E(BOND)=569.453 E(ANGL)=207.842 | | E(DIHE)=1497.762 E(IMPR)=73.162 E(VDW )=1957.936 E(ELEC)=-20909.972 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=47.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16556.392 grad(E)=0.391 E(BOND)=569.610 E(ANGL)=207.754 | | E(DIHE)=1497.801 E(IMPR)=72.924 E(VDW )=1958.419 E(ELEC)=-20910.775 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=47.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16556.395 grad(E)=0.425 E(BOND)=569.637 E(ANGL)=207.754 | | E(DIHE)=1497.805 E(IMPR)=72.919 E(VDW )=1958.465 E(ELEC)=-20910.848 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=47.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-16556.747 grad(E)=0.555 E(BOND)=570.316 E(ANGL)=207.669 | | E(DIHE)=1497.766 E(IMPR)=73.014 E(VDW )=1958.874 E(ELEC)=-20912.221 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=47.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16556.755 grad(E)=0.481 E(BOND)=570.215 E(ANGL)=207.672 | | E(DIHE)=1497.771 E(IMPR)=72.972 E(VDW )=1958.821 E(ELEC)=-20912.045 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=47.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16557.053 grad(E)=0.519 E(BOND)=571.062 E(ANGL)=207.594 | | E(DIHE)=1497.717 E(IMPR)=73.203 E(VDW )=1959.133 E(ELEC)=-20913.582 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=47.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16557.062 grad(E)=0.439 E(BOND)=570.928 E(ANGL)=207.598 | | E(DIHE)=1497.725 E(IMPR)=73.137 E(VDW )=1959.087 E(ELEC)=-20913.360 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=47.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16557.386 grad(E)=0.370 E(BOND)=571.356 E(ANGL)=207.630 | | E(DIHE)=1497.727 E(IMPR)=73.183 E(VDW )=1959.233 E(ELEC)=-20914.351 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=47.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16557.409 grad(E)=0.472 E(BOND)=571.524 E(ANGL)=207.654 | | E(DIHE)=1497.728 E(IMPR)=73.249 E(VDW )=1959.285 E(ELEC)=-20914.692 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=47.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16557.725 grad(E)=0.489 E(BOND)=571.684 E(ANGL)=207.709 | | E(DIHE)=1497.675 E(IMPR)=73.254 E(VDW )=1959.421 E(ELEC)=-20915.356 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=47.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16557.728 grad(E)=0.449 E(BOND)=571.665 E(ANGL)=207.701 | | E(DIHE)=1497.679 E(IMPR)=73.237 E(VDW )=1959.410 E(ELEC)=-20915.304 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=47.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16558.071 grad(E)=0.352 E(BOND)=571.400 E(ANGL)=207.686 | | E(DIHE)=1497.665 E(IMPR)=73.082 E(VDW )=1959.436 E(ELEC)=-20915.243 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=47.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16558.088 grad(E)=0.431 E(BOND)=571.345 E(ANGL)=207.696 | | E(DIHE)=1497.661 E(IMPR)=73.081 E(VDW )=1959.445 E(ELEC)=-20915.224 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=47.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16558.475 grad(E)=0.363 E(BOND)=570.910 E(ANGL)=207.557 | | E(DIHE)=1497.601 E(IMPR)=73.131 E(VDW )=1959.410 E(ELEC)=-20914.985 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=47.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16558.483 grad(E)=0.418 E(BOND)=570.853 E(ANGL)=207.543 | | E(DIHE)=1497.592 E(IMPR)=73.166 E(VDW )=1959.406 E(ELEC)=-20914.944 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=47.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16558.775 grad(E)=0.591 E(BOND)=570.640 E(ANGL)=207.606 | | E(DIHE)=1497.532 E(IMPR)=73.243 E(VDW )=1959.336 E(ELEC)=-20915.053 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=47.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-16558.789 grad(E)=0.481 E(BOND)=570.663 E(ANGL)=207.585 | | E(DIHE)=1497.542 E(IMPR)=73.190 E(VDW )=1959.347 E(ELEC)=-20915.034 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=47.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16559.047 grad(E)=0.447 E(BOND)=570.530 E(ANGL)=207.700 | | E(DIHE)=1497.559 E(IMPR)=73.074 E(VDW )=1959.278 E(ELEC)=-20915.136 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=47.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16559.053 grad(E)=0.383 E(BOND)=570.540 E(ANGL)=207.679 | | E(DIHE)=1497.557 E(IMPR)=73.064 E(VDW )=1959.287 E(ELEC)=-20915.123 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=47.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16559.307 grad(E)=0.271 E(BOND)=570.311 E(ANGL)=207.646 | | E(DIHE)=1497.570 E(IMPR)=72.945 E(VDW )=1959.229 E(ELEC)=-20914.957 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=47.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-16559.387 grad(E)=0.382 E(BOND)=570.140 E(ANGL)=207.649 | | E(DIHE)=1497.584 E(IMPR)=72.903 E(VDW )=1959.176 E(ELEC)=-20914.795 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=47.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-16559.598 grad(E)=0.587 E(BOND)=569.875 E(ANGL)=207.451 | | E(DIHE)=1497.473 E(IMPR)=73.092 E(VDW )=1959.051 E(ELEC)=-20914.458 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=47.338 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-16559.629 grad(E)=0.422 E(BOND)=569.929 E(ANGL)=207.492 | | E(DIHE)=1497.502 E(IMPR)=72.986 E(VDW )=1959.083 E(ELEC)=-20914.548 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=47.344 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16559.918 grad(E)=0.307 E(BOND)=570.009 E(ANGL)=207.437 | | E(DIHE)=1497.477 E(IMPR)=72.937 E(VDW )=1959.000 E(ELEC)=-20914.652 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=47.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16559.929 grad(E)=0.365 E(BOND)=570.043 E(ANGL)=207.434 | | E(DIHE)=1497.471 E(IMPR)=72.955 E(VDW )=1958.982 E(ELEC)=-20914.677 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=47.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16560.226 grad(E)=0.304 E(BOND)=570.471 E(ANGL)=207.511 | | E(DIHE)=1497.468 E(IMPR)=72.928 E(VDW )=1958.959 E(ELEC)=-20915.371 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=47.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16560.259 grad(E)=0.410 E(BOND)=570.701 E(ANGL)=207.568 | | E(DIHE)=1497.467 E(IMPR)=72.965 E(VDW )=1958.950 E(ELEC)=-20915.696 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=47.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16560.463 grad(E)=0.588 E(BOND)=571.364 E(ANGL)=207.498 | | E(DIHE)=1497.503 E(IMPR)=73.174 E(VDW )=1958.914 E(ELEC)=-20916.625 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=47.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-16560.498 grad(E)=0.411 E(BOND)=571.162 E(ANGL)=207.507 | | E(DIHE)=1497.492 E(IMPR)=73.058 E(VDW )=1958.923 E(ELEC)=-20916.369 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=47.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16560.726 grad(E)=0.411 E(BOND)=571.393 E(ANGL)=207.265 | | E(DIHE)=1497.514 E(IMPR)=73.245 E(VDW )=1958.864 E(ELEC)=-20916.685 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=47.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16560.726 grad(E)=0.393 E(BOND)=571.381 E(ANGL)=207.275 | | E(DIHE)=1497.513 E(IMPR)=73.230 E(VDW )=1958.867 E(ELEC)=-20916.671 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=47.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.045 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.315 E(NOE)= 4.975 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.640 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.340 E(NOE)= 5.763 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.045 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.315 E(NOE)= 4.975 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.570 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.220 E(NOE)= 2.419 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.874 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.204 E(NOE)= 2.090 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.769 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.289 E(NOE)= 4.184 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.640 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.340 E(NOE)= 5.763 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($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= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.863 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.367 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.197 E(NOE)= 1.940 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.161 E(NOE)= 1.299 ========== spectrum 1 restraint 54 ========== set-i-atoms 17 ARG HB2 set-j-atoms 18 CYS HN R= 3.710 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.190 E(NOE)= 1.804 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.405 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.135 E(NOE)= 0.916 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.253 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.339 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.199 E(NOE)= 1.985 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.967 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HG1 R= 4.330 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.045 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.315 E(NOE)= 4.975 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.570 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.220 E(NOE)= 2.419 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.473 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.789 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.172 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.872 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.162 E(NOE)= 1.311 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.891 ========== spectrum 1 restraint 358 ========== set-i-atoms 46 GLN HA set-j-atoms 48 SER HN R= 4.218 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.153 E(NOE)= 1.178 ========== spectrum 1 restraint 497 ========== set-i-atoms 35 PHE HE1 35 PHE HE2 set-j-atoms 40 HIS HE1 R= 5.596 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.874 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.204 E(NOE)= 2.090 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.769 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.289 E(NOE)= 4.184 ========== spectrum 1 restraint 692 ========== set-i-atoms 33 THR HA set-j-atoms 36 ARG HD1 36 ARG HD2 R= 5.122 NOE= 0.00 (- 0.00/+ 4.98) Delta= -0.142 E(NOE)= 1.005 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.640 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.340 E(NOE)= 5.763 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.733 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.814 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.144 E(NOE)= 1.034 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 26 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 26 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.344657E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.455 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.454644 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.682 250.000 ( 21 CB | 21 SG ) 1.735 1.808 -0.073 1.320 250.000 ( 40 CG | 40 CD2 ) 1.292 1.354 -0.062 0.975 250.000 ( 40 CA | 40 C ) 1.470 1.525 -0.055 0.754 250.000 ( 40 C | 41 N ) 1.275 1.329 -0.054 0.731 250.000 ( 68 ZN1 | 34 NE2 ) 1.922 2.000 -0.078 1.516 250.000 ( 68 ZN1 | 40 NE2 ) 1.932 2.000 -0.068 1.169 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201964E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CA | 3 CB | 3 HB1 ) 102.979 109.283 -6.305 0.605 50.000 ( 17 CB | 17 CA | 17 C ) 104.810 110.109 -5.300 2.139 250.000 ( 17 C | 18 N | 18 HN ) 114.240 119.249 -5.009 0.382 50.000 ( 21 CA | 21 CB | 21 HB2 ) 118.905 109.283 9.622 1.410 50.000 ( 21 HB2 | 21 CB | 21 SG ) 98.363 107.919 -9.556 1.391 50.000 ( 23 HH11| 23 NH1 | 23 HH12) 114.542 120.002 -5.459 0.454 50.000 ( 24 HN | 24 N | 24 CA ) 113.358 119.237 -5.878 0.526 50.000 ( 30 CG | 30 ND2 | 30 HD21) 124.276 118.185 6.091 0.565 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 134.805 125.838 8.967 1.225 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.046 125.838 -9.793 1.461 50.000 ( 35 CA | 35 CB | 35 HB1 ) 103.672 109.283 -5.611 0.480 50.000 ( 40 HB2 | 40 CB | 40 CG ) 97.977 108.120 -10.142 1.567 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 119.138 126.403 -7.265 0.804 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 133.910 126.436 7.474 0.851 50.000 ( 41 CB | 41 CG | 41 HG2 ) 113.988 108.724 5.265 0.422 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 101.760 109.407 -7.647 0.891 50.000 ( 47 CA | 47 CB | 47 HB1 ) 102.635 109.283 -6.649 0.673 50.000 ( 52 N | 52 CA | 52 C ) 106.107 111.140 -5.032 1.928 250.000 ( 52 C | 53 N | 53 HN ) 124.385 119.249 5.136 0.402 50.000 ( 59 HH11| 59 NH1 | 59 HH12) 113.898 120.002 -6.103 0.567 50.000 ( 61 N | 61 CA | 61 C ) 105.334 111.140 -5.805 2.567 250.000 ( 60 C | 61 N | 61 CA ) 127.092 121.654 5.438 2.252 250.000 ( 62 N | 62 CA | 62 C ) 107.084 112.500 -5.416 2.234 250.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.927 111.000 6.927 3.655 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 101.315 111.000 -9.685 7.144 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 104.461 111.800 -7.339 4.102 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.255 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.25480 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 172.976 180.000 7.024 1.503 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -174.341 180.000 -5.659 0.976 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 167.794 180.000 12.206 4.539 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -172.823 180.000 -7.177 1.569 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) 173.781 180.000 6.219 1.178 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.664 -0.024 11.640 12.382 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.624 0.005 5.628 2.895 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 172.462 180.000 7.538 1.731 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 169.358 180.000 10.642 3.450 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.504 180.000 -6.496 1.285 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.205 180.000 5.795 1.023 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 171.613 180.000 8.387 2.143 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.979 180.000 7.021 4.504 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.614 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.61387 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4348 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4348 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 73366 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1846.980 grad(E)=2.453 E(BOND)=39.743 E(ANGL)=165.841 | | E(DIHE)=299.503 E(IMPR)=73.230 E(VDW )=-173.504 E(ELEC)=-2299.473 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=47.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4348 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_11.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= 4348 current= 0 HEAP: maximum use= 2287299 current use= 822672 X-PLOR: total CPU time= 723.4500 s X-PLOR: entry time at 23:05:18 23-Mar-05 X-PLOR: exit time at 23:17:22 23-Mar-05