XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 23-Mar-05 23:04:58 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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_7.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 8898.05 COOR>REMARK E-NOE_restraints: 19.3031 COOR>REMARK E-CDIH_restraints: 1.17878 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.206441E-02 COOR>REMARK RMS-CDIH_restraints: 0.648553 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 9 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:01:48 created by user: COOR>ATOM 1 HA ASP 1 1.394 0.210 -2.056 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.187 1.049 -1.219 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 21:20:30 $ X-PLOR>!$RCSfile: waterrefine7.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.354000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.362000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.657000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.060000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.799000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.299000 X-PLOR>evaluate ($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= 1054(MAXA= 36000) NBOND= 1065(MAXB= 36000) NTHETA= 1913(MAXT= 36000) NGRP= 74(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= 1702(MAXA= 36000) NBOND= 1497(MAXB= 36000) NTHETA= 2129(MAXT= 36000) NGRP= 290(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= 1213(MAXA= 36000) NBOND= 1171(MAXB= 36000) NTHETA= 1966(MAXT= 36000) NGRP= 127(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= 1861(MAXA= 36000) NBOND= 1603(MAXB= 36000) NTHETA= 2182(MAXT= 36000) NGRP= 343(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= 1312(MAXA= 36000) NBOND= 1237(MAXB= 36000) NTHETA= 1999(MAXT= 36000) NGRP= 160(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= 1960(MAXA= 36000) NBOND= 1669(MAXB= 36000) NTHETA= 2215(MAXT= 36000) NGRP= 376(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= 1312(MAXA= 36000) NBOND= 1237(MAXB= 36000) NTHETA= 1999(MAXT= 36000) NGRP= 160(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= 1960(MAXA= 36000) NBOND= 1669(MAXB= 36000) NTHETA= 2215(MAXT= 36000) NGRP= 376(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= 1357(MAXA= 36000) NBOND= 1267(MAXB= 36000) NTHETA= 2014(MAXT= 36000) NGRP= 175(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= 2005(MAXA= 36000) NBOND= 1699(MAXB= 36000) NTHETA= 2230(MAXT= 36000) NGRP= 391(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= 1510(MAXA= 36000) NBOND= 1369(MAXB= 36000) NTHETA= 2065(MAXT= 36000) NGRP= 226(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= 2158(MAXA= 36000) NBOND= 1801(MAXB= 36000) NTHETA= 2281(MAXT= 36000) NGRP= 442(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= 1546(MAXA= 36000) NBOND= 1393(MAXB= 36000) NTHETA= 2077(MAXT= 36000) NGRP= 238(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= 2194(MAXA= 36000) NBOND= 1825(MAXB= 36000) NTHETA= 2293(MAXT= 36000) NGRP= 454(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= 1546(MAXA= 36000) NBOND= 1393(MAXB= 36000) NTHETA= 2077(MAXT= 36000) NGRP= 238(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= 2194(MAXA= 36000) NBOND= 1825(MAXB= 36000) NTHETA= 2293(MAXT= 36000) NGRP= 454(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1561(MAXA= 36000) NBOND= 1403(MAXB= 36000) NTHETA= 2082(MAXT= 36000) NGRP= 243(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= 2209(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 2298(MAXT= 36000) NGRP= 459(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= 1576(MAXA= 36000) NBOND= 1413(MAXB= 36000) NTHETA= 2087(MAXT= 36000) NGRP= 248(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= 2224(MAXA= 36000) NBOND= 1845(MAXB= 36000) NTHETA= 2303(MAXT= 36000) NGRP= 464(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= 1663(MAXA= 36000) NBOND= 1471(MAXB= 36000) NTHETA= 2116(MAXT= 36000) NGRP= 277(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= 2311(MAXA= 36000) NBOND= 1903(MAXB= 36000) NTHETA= 2332(MAXT= 36000) NGRP= 493(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= 1669(MAXA= 36000) NBOND= 1475(MAXB= 36000) NTHETA= 2118(MAXT= 36000) NGRP= 279(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= 2317(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 2334(MAXT= 36000) NGRP= 495(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= 1669(MAXA= 36000) NBOND= 1475(MAXB= 36000) NTHETA= 2118(MAXT= 36000) NGRP= 279(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= 2317(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 2334(MAXT= 36000) NGRP= 495(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= 1864(MAXA= 36000) NBOND= 1605(MAXB= 36000) NTHETA= 2183(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2512(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 2399(MAXT= 36000) NGRP= 560(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= 2056(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 2247(MAXT= 36000) NGRP= 408(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= 2704(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 2463(MAXT= 36000) NGRP= 624(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= 2056(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 2247(MAXT= 36000) NGRP= 408(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= 2704(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 2463(MAXT= 36000) NGRP= 624(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= 2056(MAXA= 36000) NBOND= 1733(MAXB= 36000) NTHETA= 2247(MAXT= 36000) NGRP= 408(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= 2704(MAXA= 36000) NBOND= 2165(MAXB= 36000) NTHETA= 2463(MAXT= 36000) NGRP= 624(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= 2230(MAXA= 36000) NBOND= 1849(MAXB= 36000) NTHETA= 2305(MAXT= 36000) NGRP= 466(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= 2878(MAXA= 36000) NBOND= 2281(MAXB= 36000) NTHETA= 2521(MAXT= 36000) NGRP= 682(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= 2464(MAXA= 36000) NBOND= 2005(MAXB= 36000) NTHETA= 2383(MAXT= 36000) NGRP= 544(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 2599(MAXT= 36000) NGRP= 760(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= 2620(MAXA= 36000) NBOND= 2109(MAXB= 36000) NTHETA= 2435(MAXT= 36000) NGRP= 596(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= 3268(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 2651(MAXT= 36000) NGRP= 812(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= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(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= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(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= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(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= 3376(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 2687(MAXT= 36000) NGRP= 848(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= 2875(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 2520(MAXT= 36000) NGRP= 681(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= 3523(MAXA= 36000) NBOND= 2711(MAXB= 36000) NTHETA= 2736(MAXT= 36000) NGRP= 897(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= 2941(MAXA= 36000) NBOND= 2323(MAXB= 36000) NTHETA= 2542(MAXT= 36000) NGRP= 703(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= 3589(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 2758(MAXT= 36000) NGRP= 919(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= 2947(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 705(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= 3595(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 921(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= 2947(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 705(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= 3595(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 921(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= 2947(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 705(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= 3595(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 921(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= 2947(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 705(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= 3595(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 921(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= 2947(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 2544(MAXT= 36000) NGRP= 705(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= 3595(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 2760(MAXT= 36000) NGRP= 921(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= 3064(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 2583(MAXT= 36000) NGRP= 744(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= 3712(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 2799(MAXT= 36000) NGRP= 960(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= 3145(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 2610(MAXT= 36000) NGRP= 771(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= 3793(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 2826(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 2621(MAXT= 36000) NGRP= 782(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= 3826(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 2837(MAXT= 36000) NGRP= 998(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= 3184(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 2623(MAXT= 36000) NGRP= 784(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= 3832(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 2839(MAXT= 36000) NGRP= 1000(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= 3319(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 2668(MAXT= 36000) NGRP= 829(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= 3967(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 2884(MAXT= 36000) NGRP= 1045(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= 3826(MAXA= 36000) NBOND= 2913(MAXB= 36000) NTHETA= 2837(MAXT= 36000) NGRP= 998(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= 4474(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3053(MAXT= 36000) NGRP= 1214(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= 3931(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 2872(MAXT= 36000) NGRP= 1033(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= 4579(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 1249(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= 3967(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 2884(MAXT= 36000) NGRP= 1045(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= 4615(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 3100(MAXT= 36000) NGRP= 1261(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= 4126(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 2937(MAXT= 36000) NGRP= 1098(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= 4774(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 1314(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= 4246(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 2977(MAXT= 36000) NGRP= 1138(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= 4894(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 1354(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4252(MAXA= 36000) NBOND= 3197(MAXB= 36000) NTHETA= 2979(MAXT= 36000) NGRP= 1140(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= 4900(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 3195(MAXT= 36000) NGRP= 1356(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= 4270(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 2985(MAXT= 36000) NGRP= 1146(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= 4918(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 3201(MAXT= 36000) NGRP= 1362(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= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 1169(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= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 1385(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= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 1169(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= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 1385(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= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 1169(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= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 1385(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= 4339(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3008(MAXT= 36000) NGRP= 1169(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= 4987(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 1385(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= 4357(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3014(MAXT= 36000) NGRP= 1175(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= 5005(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 1391(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= 4357(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3014(MAXT= 36000) NGRP= 1175(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= 4357(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3014(MAXT= 36000) NGRP= 1175(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 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 0 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 2 atoms have been selected out of 4357 %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 4357 SELRPN: 2 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 1 atoms have been selected out of 4357 %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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 3 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 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 4357 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4357 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4357 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4357 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3315 atoms have been selected out of 4357 SELRPN: 3315 atoms have been selected out of 4357 SELRPN: 3315 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4357 SELRPN: 1042 atoms have been selected out of 4357 SELRPN: 1042 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9945 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9130 exclusions, 2702 interactions(1-4) and 6428 GB exclusions NBONDS: found 386680 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8269.916 grad(E)=15.492 E(BOND)=148.376 E(ANGL)=218.791 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1236.639 E(ELEC)=-10444.932 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8357.868 grad(E)=14.166 E(BOND)=153.293 E(ANGL)=225.951 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1227.966 E(ELEC)=-10536.287 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8478.295 grad(E)=13.686 E(BOND)=234.243 E(ANGL)=341.597 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1201.695 E(ELEC)=-10827.040 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8630.051 grad(E)=12.665 E(BOND)=348.742 E(ANGL)=271.094 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1180.138 E(ELEC)=-11001.235 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8695.997 grad(E)=12.938 E(BOND)=562.811 E(ANGL)=227.423 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1156.239 E(ELEC)=-11213.680 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8900.261 grad(E)=12.589 E(BOND)=600.052 E(ANGL)=229.473 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1156.724 E(ELEC)=-11457.719 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9030.695 grad(E)=14.062 E(BOND)=866.001 E(ANGL)=246.562 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1171.067 E(ELEC)=-11885.534 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9374.588 grad(E)=16.174 E(BOND)=718.470 E(ANGL)=294.487 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1203.356 E(ELEC)=-12162.111 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9374.813 grad(E)=16.369 E(BOND)=717.777 E(ANGL)=300.395 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1204.921 E(ELEC)=-12169.116 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9713.718 grad(E)=14.787 E(BOND)=703.697 E(ANGL)=303.454 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1238.797 E(ELEC)=-12530.875 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9719.071 grad(E)=14.217 E(BOND)=692.229 E(ANGL)=278.334 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1232.414 E(ELEC)=-12493.256 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9840.646 grad(E)=13.124 E(BOND)=498.454 E(ANGL)=258.914 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1216.294 E(ELEC)=-12385.517 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9845.788 grad(E)=12.617 E(BOND)=522.483 E(ANGL)=245.413 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1218.760 E(ELEC)=-12403.653 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9902.340 grad(E)=12.238 E(BOND)=447.905 E(ANGL)=231.315 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1214.127 E(ELEC)=-12366.896 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9922.340 grad(E)=12.591 E(BOND)=391.349 E(ANGL)=233.805 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1209.808 E(ELEC)=-12328.512 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-9972.500 grad(E)=13.059 E(BOND)=331.144 E(ANGL)=319.553 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1191.286 E(ELEC)=-12385.694 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-9978.456 grad(E)=12.519 E(BOND)=342.645 E(ANGL)=283.915 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1195.450 E(ELEC)=-12371.676 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10061.121 grad(E)=12.381 E(BOND)=305.352 E(ANGL)=281.537 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1188.461 E(ELEC)=-12407.680 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10154.051 grad(E)=13.349 E(BOND)=306.874 E(ANGL)=288.123 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1182.285 E(ELEC)=-12502.543 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-10323.754 grad(E)=13.928 E(BOND)=456.742 E(ANGL)=264.214 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1164.029 E(ELEC)=-12779.948 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10323.899 grad(E)=13.848 E(BOND)=450.223 E(ANGL)=262.622 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1164.110 E(ELEC)=-12772.063 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386956 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10396.378 grad(E)=13.463 E(BOND)=701.762 E(ANGL)=268.330 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1134.775 E(ELEC)=-13072.454 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10432.780 grad(E)=12.267 E(BOND)=581.755 E(ANGL)=233.423 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1143.459 E(ELEC)=-12962.626 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10465.795 grad(E)=12.092 E(BOND)=542.931 E(ANGL)=234.723 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1139.747 E(ELEC)=-12954.406 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10487.291 grad(E)=12.321 E(BOND)=504.463 E(ANGL)=243.803 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1133.909 E(ELEC)=-12940.676 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10539.882 grad(E)=12.805 E(BOND)=414.381 E(ANGL)=257.658 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1140.264 E(ELEC)=-12923.395 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10539.995 grad(E)=12.725 E(BOND)=417.651 E(ANGL)=255.389 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1139.900 E(ELEC)=-12924.144 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10619.722 grad(E)=12.365 E(BOND)=381.420 E(ANGL)=257.386 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1156.867 E(ELEC)=-12986.604 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10645.763 grad(E)=12.708 E(BOND)=379.323 E(ANGL)=276.261 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1182.058 E(ELEC)=-13054.614 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-10646.015 grad(E)=14.895 E(BOND)=392.123 E(ANGL)=303.705 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1197.825 E(ELEC)=-13110.877 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-10695.219 grad(E)=12.456 E(BOND)=378.011 E(ANGL)=249.418 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1188.876 E(ELEC)=-13082.733 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-10755.456 grad(E)=12.074 E(BOND)=420.262 E(ANGL)=240.486 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1198.580 E(ELEC)=-13185.993 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-10779.350 grad(E)=12.367 E(BOND)=507.549 E(ANGL)=246.349 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1214.687 E(ELEC)=-13319.144 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10823.985 grad(E)=12.614 E(BOND)=603.543 E(ANGL)=249.501 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1244.759 E(ELEC)=-13492.997 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10826.355 grad(E)=12.406 E(BOND)=579.849 E(ANGL)=244.652 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1237.878 E(ELEC)=-13459.943 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10891.374 grad(E)=12.260 E(BOND)=517.054 E(ANGL)=237.938 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1263.326 E(ELEC)=-13480.901 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10896.871 grad(E)=12.572 E(BOND)=501.211 E(ANGL)=244.814 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1275.076 E(ELEC)=-13489.182 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10964.510 grad(E)=12.346 E(BOND)=365.055 E(ANGL)=258.002 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1274.457 E(ELEC)=-13433.233 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10964.556 grad(E)=12.326 E(BOND)=367.511 E(ANGL)=256.952 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1274.429 E(ELEC)=-13434.657 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-10995.633 grad(E)=12.526 E(BOND)=340.256 E(ANGL)=270.102 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1251.325 E(ELEC)=-13428.524 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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 | ------------------------------------------------------------------------------- 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 4357 X-PLOR> vector do (refx=x) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1637 atoms have been selected out of 4357 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4357 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4357 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4357 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4357 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4357 SELRPN: 0 atoms have been selected out of 4357 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13071 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9130 exclusions, 2702 interactions(1-4) and 6428 GB exclusions NBONDS: found 387613 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 =-10995.633 grad(E)=12.526 E(BOND)=340.256 E(ANGL)=270.102 | | E(DIHE)=473.025 E(IMPR)=77.703 E(VDW )=1251.325 E(ELEC)=-13428.524 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=19.303 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11007.989 grad(E)=12.186 E(BOND)=332.550 E(ANGL)=268.300 | | E(DIHE)=472.980 E(IMPR)=77.492 E(VDW )=1249.701 E(ELEC)=-13429.420 | | E(HARM)=0.001 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=19.249 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-11103.870 grad(E)=9.276 E(BOND)=276.274 E(ANGL)=253.880 | | E(DIHE)=472.580 E(IMPR)=75.700 E(VDW )=1235.360 E(ELEC)=-13437.486 | | E(HARM)=0.062 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=18.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11226.608 grad(E)=6.243 E(BOND)=247.944 E(ANGL)=229.918 | | E(DIHE)=471.410 E(IMPR)=71.441 E(VDW )=1195.369 E(ELEC)=-13461.560 | | E(HARM)=0.835 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=17.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11320.922 grad(E)=4.552 E(BOND)=251.146 E(ANGL)=216.088 | | E(DIHE)=470.608 E(IMPR)=66.441 E(VDW )=1157.623 E(ELEC)=-13500.369 | | E(HARM)=1.353 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11390.149 grad(E)=6.406 E(BOND)=331.227 E(ANGL)=203.566 | | E(DIHE)=469.172 E(IMPR)=61.550 E(VDW )=1098.226 E(ELEC)=-13571.198 | | E(HARM)=3.398 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=12.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11528.157 grad(E)=6.519 E(BOND)=429.868 E(ANGL)=180.271 | | E(DIHE)=466.148 E(IMPR)=72.014 E(VDW )=1016.081 E(ELEC)=-13714.152 | | E(HARM)=10.309 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=8.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11531.539 grad(E)=5.511 E(BOND)=402.942 E(ANGL)=177.885 | | E(DIHE)=466.548 E(IMPR)=70.341 E(VDW )=1025.239 E(ELEC)=-13695.010 | | E(HARM)=9.057 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=8.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11620.232 grad(E)=5.319 E(BOND)=417.134 E(ANGL)=171.836 | | E(DIHE)=464.060 E(IMPR)=75.161 E(VDW )=975.404 E(ELEC)=-13749.946 | | E(HARM)=16.489 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=7.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11620.560 grad(E)=5.062 E(BOND)=412.282 E(ANGL)=171.358 | | E(DIHE)=464.202 E(IMPR)=74.842 E(VDW )=977.896 E(ELEC)=-13746.812 | | E(HARM)=15.975 E(CDIH)=2.480 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11700.880 grad(E)=4.750 E(BOND)=365.049 E(ANGL)=173.464 | | E(DIHE)=461.732 E(IMPR)=79.822 E(VDW )=942.941 E(ELEC)=-13755.684 | | E(HARM)=24.209 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11700.886 grad(E)=4.709 E(BOND)=364.933 E(ANGL)=173.331 | | E(DIHE)=461.753 E(IMPR)=79.770 E(VDW )=943.208 E(ELEC)=-13755.611 | | E(HARM)=24.128 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11781.928 grad(E)=3.337 E(BOND)=306.151 E(ANGL)=189.166 | | E(DIHE)=458.969 E(IMPR)=85.797 E(VDW )=913.280 E(ELEC)=-13778.462 | | E(HARM)=37.231 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11783.793 grad(E)=3.855 E(BOND)=303.730 E(ANGL)=194.807 | | E(DIHE)=458.478 E(IMPR)=87.056 E(VDW )=908.845 E(ELEC)=-13782.404 | | E(HARM)=39.951 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=5.188 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11826.905 grad(E)=4.329 E(BOND)=280.788 E(ANGL)=205.822 | | E(DIHE)=455.474 E(IMPR)=96.227 E(VDW )=888.496 E(ELEC)=-13813.579 | | E(HARM)=54.433 E(CDIH)=0.363 E(NCS )=0.000 E(NOE )=5.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-11829.027 grad(E)=3.505 E(BOND)=277.600 E(ANGL)=202.170 | | E(DIHE)=456.000 E(IMPR)=94.490 E(VDW )=891.753 E(ELEC)=-13808.104 | | E(HARM)=51.625 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11879.374 grad(E)=2.663 E(BOND)=268.929 E(ANGL)=192.502 | | E(DIHE)=454.310 E(IMPR)=95.303 E(VDW )=881.439 E(ELEC)=-13836.661 | | E(HARM)=59.265 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-11885.508 grad(E)=3.627 E(BOND)=277.857 E(ANGL)=191.477 | | E(DIHE)=453.533 E(IMPR)=96.037 E(VDW )=876.950 E(ELEC)=-13850.557 | | E(HARM)=63.495 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=5.043 | | 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= 19 ------ stepsize= 0.0007 ----------------------- | Etotal =-11943.593 grad(E)=3.586 E(BOND)=306.893 E(ANGL)=186.877 | | E(DIHE)=451.603 E(IMPR)=98.475 E(VDW )=867.851 E(ELEC)=-13940.787 | | E(HARM)=78.853 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=5.802 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11943.633 grad(E)=3.682 E(BOND)=308.611 E(ANGL)=187.191 | | E(DIHE)=451.560 E(IMPR)=98.564 E(VDW )=867.664 E(ELEC)=-13943.224 | | E(HARM)=79.321 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-11983.350 grad(E)=4.126 E(BOND)=343.376 E(ANGL)=186.829 | | E(DIHE)=449.852 E(IMPR)=99.719 E(VDW )=867.030 E(ELEC)=-14037.229 | | E(HARM)=98.938 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=7.665 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-11987.801 grad(E)=3.028 E(BOND)=325.083 E(ANGL)=184.057 | | E(DIHE)=450.220 E(IMPR)=99.237 E(VDW )=866.759 E(ELEC)=-14014.591 | | E(HARM)=93.769 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12024.798 grad(E)=2.611 E(BOND)=332.352 E(ANGL)=174.199 | | E(DIHE)=449.368 E(IMPR)=96.664 E(VDW )=869.523 E(ELEC)=-14057.206 | | E(HARM)=102.163 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=7.727 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12026.329 grad(E)=3.182 E(BOND)=339.880 E(ANGL)=173.126 | | E(DIHE)=449.162 E(IMPR)=96.121 E(VDW )=870.408 E(ELEC)=-14067.825 | | E(HARM)=104.460 E(CDIH)=0.413 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12065.854 grad(E)=3.377 E(BOND)=349.003 E(ANGL)=172.630 | | E(DIHE)=447.797 E(IMPR)=95.755 E(VDW )=873.708 E(ELEC)=-14133.384 | | E(HARM)=119.646 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12065.869 grad(E)=3.441 E(BOND)=349.740 E(ANGL)=172.770 | | E(DIHE)=447.770 E(IMPR)=95.755 E(VDW )=873.797 E(ELEC)=-14134.699 | | E(HARM)=119.977 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12108.972 grad(E)=2.900 E(BOND)=339.002 E(ANGL)=170.205 | | E(DIHE)=446.327 E(IMPR)=93.776 E(VDW )=875.548 E(ELEC)=-14181.866 | | E(HARM)=138.372 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=8.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12109.399 grad(E)=3.162 E(BOND)=340.720 E(ANGL)=170.910 | | E(DIHE)=446.174 E(IMPR)=93.617 E(VDW )=875.884 E(ELEC)=-14187.048 | | E(HARM)=140.567 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=9.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12147.147 grad(E)=2.786 E(BOND)=319.628 E(ANGL)=178.046 | | E(DIHE)=444.994 E(IMPR)=91.824 E(VDW )=876.941 E(ELEC)=-14227.092 | | E(HARM)=159.089 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=9.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12147.166 grad(E)=2.846 E(BOND)=319.757 E(ANGL)=178.371 | | E(DIHE)=444.968 E(IMPR)=91.790 E(VDW )=876.991 E(ELEC)=-14228.017 | | E(HARM)=159.547 E(CDIH)=0.260 E(NCS )=0.000 E(NOE )=9.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12171.853 grad(E)=3.042 E(BOND)=314.627 E(ANGL)=189.543 | | E(DIHE)=443.770 E(IMPR)=92.795 E(VDW )=880.280 E(ELEC)=-14281.085 | | E(HARM)=178.654 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=9.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-12172.187 grad(E)=2.750 E(BOND)=312.982 E(ANGL)=187.907 | | E(DIHE)=443.891 E(IMPR)=92.662 E(VDW )=879.860 E(ELEC)=-14275.589 | | E(HARM)=176.580 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=9.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 387976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12201.158 grad(E)=2.436 E(BOND)=307.890 E(ANGL)=187.957 | | E(DIHE)=442.942 E(IMPR)=92.606 E(VDW )=882.887 E(ELEC)=-14317.775 | | E(HARM)=192.791 E(CDIH)=0.310 E(NCS )=0.000 E(NOE )=9.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12201.927 grad(E)=2.831 E(BOND)=310.286 E(ANGL)=188.937 | | E(DIHE)=442.767 E(IMPR)=92.659 E(VDW )=883.613 E(ELEC)=-14325.868 | | E(HARM)=196.079 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=9.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12235.326 grad(E)=2.600 E(BOND)=319.103 E(ANGL)=189.550 | | E(DIHE)=441.524 E(IMPR)=92.737 E(VDW )=888.041 E(ELEC)=-14391.337 | | E(HARM)=215.392 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=9.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12235.814 grad(E)=2.929 E(BOND)=323.246 E(ANGL)=190.375 | | E(DIHE)=441.363 E(IMPR)=92.799 E(VDW )=888.770 E(ELEC)=-14400.302 | | E(HARM)=218.207 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=9.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12269.426 grad(E)=2.965 E(BOND)=343.285 E(ANGL)=189.975 | | E(DIHE)=440.609 E(IMPR)=91.927 E(VDW )=897.964 E(ELEC)=-14483.887 | | E(HARM)=240.445 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=9.755 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12269.428 grad(E)=2.944 E(BOND)=342.978 E(ANGL)=189.929 | | E(DIHE)=440.614 E(IMPR)=91.931 E(VDW )=897.894 E(ELEC)=-14483.301 | | E(HARM)=240.279 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=9.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12302.843 grad(E)=2.790 E(BOND)=345.949 E(ANGL)=185.902 | | E(DIHE)=439.841 E(IMPR)=89.829 E(VDW )=909.725 E(ELEC)=-14545.888 | | E(HARM)=261.129 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=10.240 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12302.847 grad(E)=2.758 E(BOND)=345.641 E(ANGL)=185.865 | | E(DIHE)=439.849 E(IMPR)=89.849 E(VDW )=909.577 E(ELEC)=-14545.160 | | E(HARM)=260.870 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=10.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13071 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12563.717 grad(E)=2.770 E(BOND)=345.641 E(ANGL)=185.865 | | E(DIHE)=439.849 E(IMPR)=89.849 E(VDW )=909.577 E(ELEC)=-14545.160 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=10.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12572.107 grad(E)=1.979 E(BOND)=339.125 E(ANGL)=184.807 | | E(DIHE)=439.706 E(IMPR)=89.918 E(VDW )=909.488 E(ELEC)=-14545.681 | | E(HARM)=0.007 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=10.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12579.242 grad(E)=1.938 E(BOND)=334.310 E(ANGL)=184.052 | | E(DIHE)=439.409 E(IMPR)=90.078 E(VDW )=909.331 E(ELEC)=-14546.780 | | E(HARM)=0.068 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=9.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12591.173 grad(E)=1.449 E(BOND)=322.899 E(ANGL)=180.239 | | E(DIHE)=439.183 E(IMPR)=89.642 E(VDW )=910.447 E(ELEC)=-14543.577 | | E(HARM)=0.148 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=9.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12596.927 grad(E)=2.174 E(BOND)=315.492 E(ANGL)=177.025 | | E(DIHE)=438.892 E(IMPR)=89.138 E(VDW )=912.022 E(ELEC)=-14539.329 | | E(HARM)=0.367 E(CDIH)=0.205 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12617.156 grad(E)=2.084 E(BOND)=302.226 E(ANGL)=171.237 | | E(DIHE)=438.362 E(IMPR)=87.808 E(VDW )=916.144 E(ELEC)=-14543.140 | | E(HARM)=1.084 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12617.582 grad(E)=2.406 E(BOND)=301.976 E(ANGL)=171.042 | | E(DIHE)=438.279 E(IMPR)=87.635 E(VDW )=916.886 E(ELEC)=-14543.783 | | E(HARM)=1.259 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=8.746 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12639.723 grad(E)=2.139 E(BOND)=303.425 E(ANGL)=173.676 | | E(DIHE)=437.427 E(IMPR)=86.815 E(VDW )=920.914 E(ELEC)=-14573.971 | | E(HARM)=2.933 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=8.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12639.832 grad(E)=2.292 E(BOND)=304.510 E(ANGL)=174.307 | | E(DIHE)=437.366 E(IMPR)=86.784 E(VDW )=921.251 E(ELEC)=-14576.243 | | E(HARM)=3.098 E(CDIH)=0.350 E(NCS )=0.000 E(NOE )=8.746 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12661.512 grad(E)=2.171 E(BOND)=316.425 E(ANGL)=171.076 | | E(DIHE)=436.585 E(IMPR)=86.224 E(VDW )=927.064 E(ELEC)=-14613.781 | | E(HARM)=5.653 E(CDIH)=0.286 E(NCS )=0.000 E(NOE )=8.954 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12661.646 grad(E)=2.347 E(BOND)=318.709 E(ANGL)=171.102 | | E(DIHE)=436.521 E(IMPR)=86.202 E(VDW )=927.599 E(ELEC)=-14616.973 | | E(HARM)=5.918 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=8.982 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12687.040 grad(E)=2.283 E(BOND)=337.540 E(ANGL)=166.782 | | E(DIHE)=435.741 E(IMPR)=86.443 E(VDW )=937.860 E(ELEC)=-14670.814 | | E(HARM)=9.899 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=9.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12687.707 grad(E)=2.682 E(BOND)=344.273 E(ANGL)=166.630 | | E(DIHE)=435.596 E(IMPR)=86.535 E(VDW )=939.928 E(ELEC)=-14681.099 | | E(HARM)=10.815 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=9.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-12715.657 grad(E)=2.521 E(BOND)=361.686 E(ANGL)=166.185 | | E(DIHE)=434.571 E(IMPR)=86.754 E(VDW )=952.613 E(ELEC)=-14744.635 | | E(HARM)=17.615 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=9.041 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12715.802 grad(E)=2.707 E(BOND)=364.463 E(ANGL)=166.561 | | E(DIHE)=434.494 E(IMPR)=86.786 E(VDW )=953.648 E(ELEC)=-14749.575 | | E(HARM)=18.233 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=9.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12746.484 grad(E)=2.443 E(BOND)=357.174 E(ANGL)=163.615 | | E(DIHE)=433.523 E(IMPR)=87.063 E(VDW )=967.016 E(ELEC)=-14791.740 | | E(HARM)=27.704 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=8.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12746.778 grad(E)=2.691 E(BOND)=358.456 E(ANGL)=163.956 | | E(DIHE)=433.421 E(IMPR)=87.116 E(VDW )=968.544 E(ELEC)=-14796.318 | | E(HARM)=28.883 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=8.706 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-12773.221 grad(E)=2.930 E(BOND)=345.159 E(ANGL)=170.017 | | E(DIHE)=432.401 E(IMPR)=87.326 E(VDW )=979.216 E(ELEC)=-14838.299 | | E(HARM)=42.089 E(CDIH)=0.836 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-12773.742 grad(E)=2.552 E(BOND)=343.995 E(ANGL)=168.666 | | E(DIHE)=432.524 E(IMPR)=87.264 E(VDW )=977.823 E(ELEC)=-14833.140 | | E(HARM)=40.304 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12799.288 grad(E)=2.448 E(BOND)=327.345 E(ANGL)=172.998 | | E(DIHE)=431.546 E(IMPR)=87.056 E(VDW )=985.791 E(ELEC)=-14864.211 | | E(HARM)=52.296 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=7.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12799.365 grad(E)=2.583 E(BOND)=327.399 E(ANGL)=173.495 | | E(DIHE)=431.491 E(IMPR)=87.061 E(VDW )=986.289 E(ELEC)=-14866.024 | | E(HARM)=53.055 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12822.997 grad(E)=2.613 E(BOND)=309.113 E(ANGL)=168.979 | | E(DIHE)=430.398 E(IMPR)=86.877 E(VDW )=998.651 E(ELEC)=-14892.265 | | E(HARM)=67.508 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12823.138 grad(E)=2.420 E(BOND)=309.128 E(ANGL)=168.938 | | E(DIHE)=430.472 E(IMPR)=86.866 E(VDW )=997.725 E(ELEC)=-14890.371 | | E(HARM)=66.394 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12846.761 grad(E)=2.086 E(BOND)=309.834 E(ANGL)=166.727 | | E(DIHE)=430.110 E(IMPR)=85.941 E(VDW )=1007.117 E(ELEC)=-14932.754 | | E(HARM)=79.093 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12847.170 grad(E)=2.367 E(BOND)=312.178 E(ANGL)=166.997 | | E(DIHE)=430.062 E(IMPR)=85.844 E(VDW )=1008.601 E(ELEC)=-14939.142 | | E(HARM)=81.139 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=6.814 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12868.071 grad(E)=2.593 E(BOND)=334.184 E(ANGL)=168.024 | | E(DIHE)=429.338 E(IMPR)=84.966 E(VDW )=1018.335 E(ELEC)=-15006.067 | | E(HARM)=96.295 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=6.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12868.250 grad(E)=2.368 E(BOND)=330.882 E(ANGL)=167.581 | | E(DIHE)=429.396 E(IMPR)=85.020 E(VDW )=1017.470 E(ELEC)=-15000.387 | | E(HARM)=94.938 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12892.413 grad(E)=2.194 E(BOND)=351.499 E(ANGL)=161.376 | | E(DIHE)=428.903 E(IMPR)=83.817 E(VDW )=1025.026 E(ELEC)=-15058.752 | | E(HARM)=109.107 E(CDIH)=0.307 E(NCS )=0.000 E(NOE )=6.303 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12892.964 grad(E)=2.541 E(BOND)=357.805 E(ANGL)=160.969 | | E(DIHE)=428.821 E(IMPR)=83.644 E(VDW )=1026.437 E(ELEC)=-15069.058 | | E(HARM)=111.756 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=6.287 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12916.289 grad(E)=2.575 E(BOND)=380.390 E(ANGL)=160.874 | | E(DIHE)=428.396 E(IMPR)=82.720 E(VDW )=1034.414 E(ELEC)=-15139.533 | | E(HARM)=129.335 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=6.336 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12916.372 grad(E)=2.426 E(BOND)=378.081 E(ANGL)=160.636 | | E(DIHE)=428.418 E(IMPR)=82.758 E(VDW )=1033.932 E(ELEC)=-15135.548 | | E(HARM)=128.289 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=6.328 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12940.317 grad(E)=2.275 E(BOND)=375.406 E(ANGL)=162.709 | | E(DIHE)=428.052 E(IMPR)=81.590 E(VDW )=1040.305 E(ELEC)=-15179.887 | | E(HARM)=143.762 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12940.689 grad(E)=2.571 E(BOND)=377.252 E(ANGL)=163.536 | | E(DIHE)=428.005 E(IMPR)=81.457 E(VDW )=1041.284 E(ELEC)=-15186.199 | | E(HARM)=146.082 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=6.706 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12966.302 grad(E)=2.324 E(BOND)=349.606 E(ANGL)=162.498 | | E(DIHE)=427.430 E(IMPR)=81.372 E(VDW )=1049.393 E(ELEC)=-15209.375 | | E(HARM)=164.590 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=7.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12966.390 grad(E)=2.461 E(BOND)=348.949 E(ANGL)=162.730 | | E(DIHE)=427.399 E(IMPR)=81.383 E(VDW )=1049.941 E(ELEC)=-15210.830 | | E(HARM)=165.807 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=7.253 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12984.678 grad(E)=2.548 E(BOND)=326.629 E(ANGL)=167.927 | | E(DIHE)=426.918 E(IMPR)=82.170 E(VDW )=1060.132 E(ELEC)=-15241.224 | | E(HARM)=184.524 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=7.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12985.635 grad(E)=2.039 E(BOND)=327.448 E(ANGL)=166.294 | | E(DIHE)=426.997 E(IMPR)=81.990 E(VDW )=1058.154 E(ELEC)=-15235.643 | | E(HARM)=180.957 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=7.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13002.155 grad(E)=1.783 E(BOND)=323.699 E(ANGL)=168.994 | | E(DIHE)=426.345 E(IMPR)=82.637 E(VDW )=1061.634 E(ELEC)=-15264.088 | | E(HARM)=190.765 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=7.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13003.449 grad(E)=2.300 E(BOND)=325.955 E(ANGL)=170.752 | | E(DIHE)=426.119 E(IMPR)=82.911 E(VDW )=1063.040 E(ELEC)=-15274.608 | | E(HARM)=194.545 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=7.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13023.502 grad(E)=1.907 E(BOND)=333.993 E(ANGL)=170.930 | | E(DIHE)=425.356 E(IMPR)=84.524 E(VDW )=1065.188 E(ELEC)=-15319.053 | | E(HARM)=208.057 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=7.144 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4357 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4357 atoms have been selected out of 4357 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1637 atoms have been selected out of 4357 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.64964 -8.73000 -27.06940 velocity [A/ps] : -0.01358 0.00345 -0.00581 ang. mom. [amu A/ps] : 121421.60523 -95611.74223 105437.43096 kin. ener. [Kcal/mol] : 0.05991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.64964 -8.73000 -27.06940 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)=-11952.490 E(kin)=1279.069 temperature=98.486 | | Etotal =-13231.558 grad(E)=2.013 E(BOND)=333.993 E(ANGL)=170.930 | | E(DIHE)=425.356 E(IMPR)=84.524 E(VDW )=1065.188 E(ELEC)=-15319.053 | | E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=7.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10731.005 E(kin)=1120.650 temperature=86.288 | | Etotal =-11851.655 grad(E)=16.334 E(BOND)=746.360 E(ANGL)=424.200 | | E(DIHE)=423.981 E(IMPR)=99.394 E(VDW )=1058.352 E(ELEC)=-15045.024 | | E(HARM)=430.513 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=9.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11204.507 E(kin)=1101.846 temperature=84.840 | | Etotal =-12306.353 grad(E)=13.046 E(BOND)=579.266 E(ANGL)=337.997 | | E(DIHE)=424.738 E(IMPR)=91.314 E(VDW )=1096.730 E(ELEC)=-15176.775 | | E(HARM)=328.455 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=10.834 | | 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)=389.218 E(kin)=132.949 temperature=10.237 | | Etotal =327.246 grad(E)=2.478 E(BOND)=75.786 E(ANGL)=62.950 | | E(DIHE)=1.302 E(IMPR)=3.895 E(VDW )=24.233 E(ELEC)=102.664 | | E(HARM)=151.292 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=1.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10900.280 E(kin)=1302.353 temperature=100.279 | | Etotal =-12202.633 grad(E)=15.188 E(BOND)=584.334 E(ANGL)=435.839 | | E(DIHE)=423.472 E(IMPR)=99.229 E(VDW )=1138.384 E(ELEC)=-15278.291 | | E(HARM)=381.489 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=12.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10783.299 E(kin)=1333.621 temperature=102.687 | | Etotal =-12116.920 grad(E)=14.267 E(BOND)=614.380 E(ANGL)=393.349 | | E(DIHE)=423.826 E(IMPR)=100.250 E(VDW )=1080.038 E(ELEC)=-15176.828 | | E(HARM)=435.479 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=11.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.057 E(kin)=105.044 temperature=8.088 | | Etotal =123.917 grad(E)=1.881 E(BOND)=76.132 E(ANGL)=53.931 | | E(DIHE)=0.682 E(IMPR)=0.484 E(VDW )=26.847 E(ELEC)=75.091 | | E(HARM)=30.375 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=1.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10993.903 E(kin)=1217.734 temperature=93.764 | | Etotal =-12211.636 grad(E)=13.656 E(BOND)=596.823 E(ANGL)=365.673 | | E(DIHE)=424.282 E(IMPR)=95.782 E(VDW )=1088.384 E(ELEC)=-15176.802 | | E(HARM)=381.967 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=11.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=349.501 E(kin)=166.688 temperature=12.835 | | Etotal =264.941 grad(E)=2.283 E(BOND)=77.962 E(ANGL)=64.820 | | E(DIHE)=1.135 E(IMPR)=5.260 E(VDW )=26.901 E(ELEC)=89.941 | | E(HARM)=121.530 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=1.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 390355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10912.735 E(kin)=1353.024 temperature=104.181 | | Etotal =-12265.760 grad(E)=12.849 E(BOND)=583.096 E(ANGL)=341.545 | | E(DIHE)=426.643 E(IMPR)=103.853 E(VDW )=1080.926 E(ELEC)=-15210.761 | | E(HARM)=397.844 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=10.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10908.044 E(kin)=1302.456 temperature=100.287 | | Etotal =-12210.500 grad(E)=13.874 E(BOND)=598.963 E(ANGL)=379.466 | | E(DIHE)=426.273 E(IMPR)=98.951 E(VDW )=1108.915 E(ELEC)=-15219.758 | | E(HARM)=383.729 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=11.908 | | 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)=13.516 E(kin)=81.922 temperature=6.308 | | Etotal =78.837 grad(E)=1.447 E(BOND)=64.493 E(ANGL)=38.134 | | E(DIHE)=1.544 E(IMPR)=3.311 E(VDW )=17.598 E(ELEC)=28.880 | | E(HARM)=11.522 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10965.283 E(kin)=1245.974 temperature=95.938 | | Etotal =-12211.257 grad(E)=13.729 E(BOND)=597.536 E(ANGL)=370.271 | | E(DIHE)=424.946 E(IMPR)=96.838 E(VDW )=1095.228 E(ELEC)=-15191.120 | | E(HARM)=382.555 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=11.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=288.328 E(kin)=149.517 temperature=11.513 | | Etotal =221.061 grad(E)=2.045 E(BOND)=73.753 E(ANGL)=57.689 | | E(DIHE)=1.592 E(IMPR)=4.932 E(VDW )=26.064 E(ELEC)=77.980 | | E(HARM)=99.455 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=1.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10908.645 E(kin)=1240.180 temperature=95.492 | | Etotal =-12148.825 grad(E)=14.560 E(BOND)=609.444 E(ANGL)=385.139 | | E(DIHE)=424.911 E(IMPR)=102.356 E(VDW )=1097.525 E(ELEC)=-15188.196 | | E(HARM)=407.060 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=12.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10919.679 E(kin)=1297.200 temperature=99.882 | | Etotal =-12216.879 grad(E)=13.885 E(BOND)=585.801 E(ANGL)=367.525 | | E(DIHE)=428.224 E(IMPR)=103.741 E(VDW )=1083.260 E(ELEC)=-15198.334 | | E(HARM)=400.850 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=10.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.039 E(kin)=57.455 temperature=4.424 | | Etotal =55.601 grad(E)=0.853 E(BOND)=55.745 E(ANGL)=24.493 | | E(DIHE)=1.280 E(IMPR)=1.841 E(VDW )=4.921 E(ELEC)=29.915 | | E(HARM)=5.981 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=2.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10953.882 E(kin)=1258.781 temperature=96.924 | | Etotal =-12212.663 grad(E)=13.768 E(BOND)=594.602 E(ANGL)=369.584 | | E(DIHE)=425.765 E(IMPR)=98.564 E(VDW )=1092.236 E(ELEC)=-15192.924 | | E(HARM)=387.129 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=11.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=250.564 E(kin)=134.476 temperature=10.354 | | Etotal =193.468 grad(E)=1.823 E(BOND)=69.873 E(ANGL)=51.453 | | E(DIHE)=2.080 E(IMPR)=5.294 E(VDW )=23.290 E(ELEC)=69.240 | | E(HARM)=86.546 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=1.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65183 -8.73247 -27.07136 velocity [A/ps] : 0.01127 -0.03674 -0.01353 ang. mom. [amu A/ps] : 24216.14795 26868.74517 -57052.45833 kin. ener. [Kcal/mol] : 0.43218 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: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1637 atoms have been selected out of 4357 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65183 -8.73247 -27.07136 velocity [A/ps] : -0.01472 0.05776 -0.01386 ang. mom. [amu A/ps] : 150110.07874 -7569.45648 7380.78807 kin. ener. [Kcal/mol] : 0.97488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65183 -8.73247 -27.07136 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)=-9927.087 E(kin)=2628.798 temperature=202.413 | | Etotal =-12555.886 grad(E)=14.301 E(BOND)=609.444 E(ANGL)=385.139 | | E(DIHE)=424.911 E(IMPR)=102.356 E(VDW )=1097.525 E(ELEC)=-15188.196 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=12.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 390319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8272.991 E(kin)=2436.059 temperature=187.573 | | Etotal =-10709.050 grad(E)=23.213 E(BOND)=1149.607 E(ANGL)=683.435 | | E(DIHE)=426.729 E(IMPR)=100.003 E(VDW )=1032.316 E(ELEC)=-14918.476 | | E(HARM)=797.244 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=18.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8936.058 E(kin)=2326.560 temperature=179.141 | | Etotal =-11262.618 grad(E)=20.737 E(BOND)=948.077 E(ANGL)=594.393 | | E(DIHE)=426.223 E(IMPR)=97.653 E(VDW )=1126.288 E(ELEC)=-15101.545 | | E(HARM)=629.057 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=16.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=540.095 E(kin)=160.104 temperature=12.328 | | Etotal =460.720 grad(E)=1.827 E(BOND)=104.329 E(ANGL)=72.507 | | E(DIHE)=0.767 E(IMPR)=2.524 E(VDW )=48.571 E(ELEC)=110.292 | | E(HARM)=283.182 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8310.320 E(kin)=2570.623 temperature=197.934 | | Etotal =-10880.943 grad(E)=23.176 E(BOND)=1036.484 E(ANGL)=707.060 | | E(DIHE)=427.368 E(IMPR)=107.036 E(VDW )=1205.756 E(ELEC)=-15086.612 | | E(HARM)=707.812 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=13.261 | | 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)=-8280.822 E(kin)=2608.479 temperature=200.849 | | Etotal =-10889.301 grad(E)=22.191 E(BOND)=1027.506 E(ANGL)=660.484 | | E(DIHE)=427.902 E(IMPR)=101.621 E(VDW )=1087.187 E(ELEC)=-14937.512 | | E(HARM)=725.928 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=15.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.850 E(kin)=100.925 temperature=7.771 | | Etotal =98.900 grad(E)=1.216 E(BOND)=84.774 E(ANGL)=57.625 | | E(DIHE)=1.899 E(IMPR)=3.237 E(VDW )=60.751 E(ELEC)=84.488 | | E(HARM)=15.365 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8608.440 E(kin)=2467.520 temperature=189.995 | | Etotal =-11075.959 grad(E)=21.464 E(BOND)=987.791 E(ANGL)=627.438 | | E(DIHE)=427.062 E(IMPR)=99.637 E(VDW )=1106.737 E(ELEC)=-15019.529 | | E(HARM)=677.493 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=15.830 | | 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 100 steps ----------------------- | E(kin)+E(total)=503.370 E(kin)=194.369 temperature=14.966 | | Etotal =381.920 grad(E)=1.714 E(BOND)=103.019 E(ANGL)=73.355 | | E(DIHE)=1.674 E(IMPR)=3.516 E(VDW )=58.370 E(ELEC)=127.977 | | E(HARM)=206.301 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.152 | | 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 390360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8313.987 E(kin)=2615.362 temperature=201.379 | | Etotal =-10929.349 grad(E)=21.829 E(BOND)=1003.841 E(ANGL)=610.917 | | E(DIHE)=432.836 E(IMPR)=97.296 E(VDW )=1061.016 E(ELEC)=-14858.939 | | E(HARM)=707.362 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=15.377 | | 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)=-8322.045 E(kin)=2598.599 temperature=200.088 | | Etotal =-10920.644 grad(E)=22.105 E(BOND)=1018.316 E(ANGL)=648.191 | | E(DIHE)=429.559 E(IMPR)=101.130 E(VDW )=1121.055 E(ELEC)=-14945.210 | | E(HARM)=687.537 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=17.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.630 E(kin)=84.426 temperature=6.501 | | Etotal =82.288 grad(E)=1.030 E(BOND)=74.084 E(ANGL)=47.117 | | E(DIHE)=2.800 E(IMPR)=3.042 E(VDW )=46.418 E(ELEC)=66.032 | | E(HARM)=9.745 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=1.926 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8512.975 E(kin)=2511.213 temperature=193.359 | | Etotal =-11024.188 grad(E)=21.677 E(BOND)=997.966 E(ANGL)=634.356 | | E(DIHE)=427.894 E(IMPR)=100.135 E(VDW )=1111.510 E(ELEC)=-14994.756 | | E(HARM)=680.841 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=16.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=432.689 E(kin)=177.145 temperature=13.640 | | Etotal =323.821 grad(E)=1.550 E(BOND)=95.456 E(ANGL)=66.506 | | E(DIHE)=2.422 E(IMPR)=3.438 E(VDW )=55.092 E(ELEC)=116.617 | | E(HARM)=168.604 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8406.480 E(kin)=2667.469 temperature=205.391 | | Etotal =-11073.948 grad(E)=21.154 E(BOND)=952.004 E(ANGL)=604.784 | | E(DIHE)=432.225 E(IMPR)=104.817 E(VDW )=1127.650 E(ELEC)=-14967.726 | | E(HARM)=657.843 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=13.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8358.496 E(kin)=2614.661 temperature=201.325 | | Etotal =-10973.158 grad(E)=22.037 E(BOND)=1011.210 E(ANGL)=639.432 | | E(DIHE)=433.760 E(IMPR)=104.253 E(VDW )=1109.542 E(ELEC)=-14979.213 | | E(HARM)=691.583 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=14.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.290 E(kin)=58.649 temperature=4.516 | | Etotal =62.289 grad(E)=0.668 E(BOND)=69.089 E(ANGL)=33.223 | | E(DIHE)=0.807 E(IMPR)=3.660 E(VDW )=35.327 E(ELEC)=70.855 | | E(HARM)=17.259 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=2.002 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8474.355 E(kin)=2537.075 temperature=195.351 | | Etotal =-11011.430 grad(E)=21.767 E(BOND)=1001.277 E(ANGL)=635.625 | | E(DIHE)=429.361 E(IMPR)=101.164 E(VDW )=1111.018 E(ELEC)=-14990.870 | | E(HARM)=683.527 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=15.918 | | 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 200 steps ----------------------- | E(kin)+E(total)=380.870 E(kin)=162.486 temperature=12.511 | | Etotal =283.025 grad(E)=1.392 E(BOND)=89.778 E(ANGL)=59.984 | | E(DIHE)=3.319 E(IMPR)=3.924 E(VDW )=50.883 E(ELEC)=107.238 | | E(HARM)=146.344 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=2.191 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65288 -8.73495 -27.07173 velocity [A/ps] : -0.02454 0.04695 0.02096 ang. mom. [amu A/ps] : 48250.90863 51637.42746 -37499.87060 kin. ener. [Kcal/mol] : 0.84516 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: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1637 atoms have been selected out of 4357 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65288 -8.73495 -27.07173 velocity [A/ps] : 0.04027 -0.05000 0.02522 ang. mom. [amu A/ps] : 10041.11517 76785.40487-196165.88621 kin. ener. [Kcal/mol] : 1.23839 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65288 -8.73495 -27.07173 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)=-7785.470 E(kin)=3946.321 temperature=303.860 | | Etotal =-11731.792 grad(E)=20.751 E(BOND)=952.004 E(ANGL)=604.784 | | E(DIHE)=432.225 E(IMPR)=104.817 E(VDW )=1127.650 E(ELEC)=-14967.726 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=13.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5554.832 E(kin)=3762.029 temperature=289.670 | | Etotal =-9316.861 grad(E)=28.697 E(BOND)=1575.585 E(ANGL)=930.663 | | E(DIHE)=432.355 E(IMPR)=114.992 E(VDW )=997.332 E(ELEC)=-14525.307 | | E(HARM)=1132.278 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=22.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6521.566 E(kin)=3530.620 temperature=271.852 | | Etotal =-10052.186 grad(E)=26.477 E(BOND)=1325.248 E(ANGL)=850.848 | | E(DIHE)=434.091 E(IMPR)=106.295 E(VDW )=1113.593 E(ELEC)=-14789.778 | | E(HARM)=885.537 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=19.941 | | 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)=733.506 E(kin)=181.460 temperature=13.972 | | Etotal =656.405 grad(E)=1.852 E(BOND)=115.118 E(ANGL)=103.863 | | E(DIHE)=2.534 E(IMPR)=4.293 E(VDW )=74.041 E(ELEC)=199.968 | | E(HARM)=388.253 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5647.923 E(kin)=3883.684 temperature=299.037 | | Etotal =-9531.607 grad(E)=29.256 E(BOND)=1483.403 E(ANGL)=1051.946 | | E(DIHE)=434.765 E(IMPR)=113.163 E(VDW )=1243.684 E(ELEC)=-14907.452 | | E(HARM)=1034.847 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=12.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5588.003 E(kin)=3916.449 temperature=301.560 | | Etotal =-9504.453 grad(E)=28.264 E(BOND)=1460.652 E(ANGL)=943.616 | | E(DIHE)=435.593 E(IMPR)=115.654 E(VDW )=1094.313 E(ELEC)=-14623.161 | | E(HARM)=1049.032 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=17.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.667 E(kin)=103.435 temperature=7.964 | | Etotal =108.979 grad(E)=1.203 E(BOND)=92.012 E(ANGL)=67.358 | | E(DIHE)=1.366 E(IMPR)=3.113 E(VDW )=84.830 E(ELEC)=148.825 | | E(HARM)=21.458 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6054.784 E(kin)=3723.535 temperature=286.706 | | Etotal =-9778.319 grad(E)=27.371 E(BOND)=1392.950 E(ANGL)=897.232 | | E(DIHE)=434.842 E(IMPR)=110.975 E(VDW )=1103.953 E(ELEC)=-14706.470 | | E(HARM)=967.285 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=18.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=698.238 E(kin)=242.960 temperature=18.707 | | Etotal =544.403 grad(E)=1.799 E(BOND)=124.269 E(ANGL)=99.064 | | E(DIHE)=2.170 E(IMPR)=5.996 E(VDW )=80.200 E(ELEC)=194.957 | | E(HARM)=286.850 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=4.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 391414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5726.111 E(kin)=3845.816 temperature=296.122 | | Etotal =-9571.927 grad(E)=27.685 E(BOND)=1363.982 E(ANGL)=940.679 | | E(DIHE)=434.613 E(IMPR)=113.024 E(VDW )=1107.597 E(ELEC)=-14612.755 | | E(HARM)=1057.130 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=20.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5738.947 E(kin)=3906.020 temperature=300.757 | | Etotal =-9644.967 grad(E)=27.951 E(BOND)=1428.492 E(ANGL)=923.363 | | E(DIHE)=433.929 E(IMPR)=113.160 E(VDW )=1157.832 E(ELEC)=-14719.558 | | E(HARM)=996.581 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=19.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.859 E(kin)=82.923 temperature=6.385 | | Etotal =81.620 grad(E)=0.865 E(BOND)=73.887 E(ANGL)=52.346 | | E(DIHE)=1.354 E(IMPR)=1.895 E(VDW )=50.251 E(ELEC)=68.137 | | E(HARM)=30.987 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5949.505 E(kin)=3784.363 temperature=291.390 | | Etotal =-9733.869 grad(E)=27.564 E(BOND)=1404.797 E(ANGL)=905.942 | | E(DIHE)=434.538 E(IMPR)=111.703 E(VDW )=1121.913 E(ELEC)=-14710.832 | | E(HARM)=977.050 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=18.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=589.593 E(kin)=221.461 temperature=17.052 | | Etotal =451.393 grad(E)=1.575 E(BOND)=111.336 E(ANGL)=87.222 | | E(DIHE)=1.984 E(IMPR)=5.122 E(VDW )=75.992 E(ELEC)=164.087 | | E(HARM)=235.300 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=3.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5807.114 E(kin)=3997.618 temperature=307.810 | | Etotal =-9804.732 grad(E)=26.896 E(BOND)=1359.400 E(ANGL)=884.428 | | E(DIHE)=436.865 E(IMPR)=98.372 E(VDW )=1140.061 E(ELEC)=-14709.245 | | E(HARM)=963.812 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=21.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5718.701 E(kin)=3913.961 temperature=301.369 | | Etotal =-9632.663 grad(E)=28.017 E(BOND)=1428.315 E(ANGL)=921.340 | | E(DIHE)=435.480 E(IMPR)=110.600 E(VDW )=1109.360 E(ELEC)=-14669.580 | | E(HARM)=1007.895 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.337 E(kin)=74.174 temperature=5.711 | | Etotal =93.711 grad(E)=0.781 E(BOND)=76.229 E(ANGL)=39.288 | | E(DIHE)=2.440 E(IMPR)=5.636 E(VDW )=15.767 E(ELEC)=52.689 | | E(HARM)=46.463 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5891.804 E(kin)=3816.763 temperature=293.885 | | Etotal =-9708.567 grad(E)=27.677 E(BOND)=1410.677 E(ANGL)=909.792 | | E(DIHE)=434.773 E(IMPR)=111.427 E(VDW )=1118.774 E(ELEC)=-14700.519 | | E(HARM)=984.761 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=19.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=520.830 E(kin)=203.245 temperature=15.650 | | Etotal =396.147 grad(E)=1.433 E(BOND)=104.178 E(ANGL)=78.333 | | E(DIHE)=2.146 E(IMPR)=5.276 E(VDW )=66.504 E(ELEC)=145.624 | | E(HARM)=205.530 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=3.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65781 -8.73267 -27.07500 velocity [A/ps] : 0.04018 0.00406 -0.01207 ang. mom. [amu A/ps] : -72224.81632 181790.81954-131647.44364 kin. ener. [Kcal/mol] : 0.46250 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: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1637 atoms have been selected out of 4357 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65781 -8.73267 -27.07500 velocity [A/ps] : -0.02091 0.01725 0.02399 ang. mom. [amu A/ps] : 265542.33455 225304.62893-277500.45799 kin. ener. [Kcal/mol] : 0.34120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65781 -8.73267 -27.07500 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)=-5606.067 E(kin)=5162.477 temperature=397.502 | | Etotal =-10768.544 grad(E)=26.363 E(BOND)=1359.400 E(ANGL)=884.428 | | E(DIHE)=436.865 E(IMPR)=98.372 E(VDW )=1140.061 E(ELEC)=-14709.245 | | E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=21.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2980.677 E(kin)=5091.049 temperature=392.003 | | Etotal =-8071.726 grad(E)=32.834 E(BOND)=1882.423 E(ANGL)=1240.234 | | E(DIHE)=437.057 E(IMPR)=109.332 E(VDW )=963.139 E(ELEC)=-14204.128 | | E(HARM)=1476.999 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=19.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4103.096 E(kin)=4764.784 temperature=366.881 | | Etotal =-8867.880 grad(E)=31.221 E(BOND)=1708.835 E(ANGL)=1138.403 | | E(DIHE)=434.745 E(IMPR)=111.884 E(VDW )=1112.223 E(ELEC)=-14514.981 | | E(HARM)=1111.481 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=25.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=881.789 E(kin)=216.192 temperature=16.646 | | Etotal =785.744 grad(E)=1.672 E(BOND)=130.697 E(ANGL)=100.198 | | E(DIHE)=2.713 E(IMPR)=5.336 E(VDW )=79.090 E(ELEC)=190.088 | | E(HARM)=494.145 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.974 | | 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 390761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3029.204 E(kin)=5146.781 temperature=396.294 | | Etotal =-8175.985 grad(E)=34.040 E(BOND)=1942.753 E(ANGL)=1341.842 | | E(DIHE)=438.083 E(IMPR)=130.672 E(VDW )=1177.290 E(ELEC)=-14524.830 | | E(HARM)=1287.622 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=24.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2990.122 E(kin)=5206.293 temperature=400.876 | | Etotal =-8196.415 grad(E)=33.028 E(BOND)=1872.780 E(ANGL)=1244.493 | | E(DIHE)=439.335 E(IMPR)=116.937 E(VDW )=1077.303 E(ELEC)=-14300.748 | | E(HARM)=1325.679 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=23.656 | | 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)=29.934 E(kin)=81.930 temperature=6.309 | | Etotal =84.650 grad(E)=0.663 E(BOND)=70.441 E(ANGL)=56.820 | | E(DIHE)=1.050 E(IMPR)=4.252 E(VDW )=71.768 E(ELEC)=96.448 | | E(HARM)=45.958 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3546.609 E(kin)=4985.539 temperature=383.878 | | Etotal =-8532.148 grad(E)=32.125 E(BOND)=1790.807 E(ANGL)=1191.448 | | E(DIHE)=437.040 E(IMPR)=114.410 E(VDW )=1094.763 E(ELEC)=-14407.864 | | E(HARM)=1218.580 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=24.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=836.004 E(kin)=274.697 temperature=21.151 | | Etotal =651.917 grad(E)=1.560 E(BOND)=133.197 E(ANGL)=97.200 | | E(DIHE)=3.082 E(IMPR)=5.446 E(VDW )=77.510 E(ELEC)=184.910 | | E(HARM)=366.900 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=4.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3007.014 E(kin)=5196.176 temperature=400.097 | | Etotal =-8203.190 grad(E)=32.913 E(BOND)=1832.853 E(ANGL)=1252.537 | | E(DIHE)=445.083 E(IMPR)=121.878 E(VDW )=1101.906 E(ELEC)=-14289.109 | | E(HARM)=1314.260 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=15.859 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3063.229 E(kin)=5191.269 temperature=399.719 | | Etotal =-8254.498 grad(E)=32.800 E(BOND)=1849.990 E(ANGL)=1244.429 | | E(DIHE)=441.952 E(IMPR)=125.389 E(VDW )=1153.687 E(ELEC)=-14382.446 | | E(HARM)=1286.157 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=22.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.487 E(kin)=71.746 temperature=5.524 | | Etotal =80.560 grad(E)=0.646 E(BOND)=53.971 E(ANGL)=48.102 | | E(DIHE)=3.513 E(IMPR)=5.825 E(VDW )=21.272 E(ELEC)=57.466 | | E(HARM)=20.656 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3385.482 E(kin)=5054.116 temperature=389.159 | | Etotal =-8439.598 grad(E)=32.350 E(BOND)=1810.535 E(ANGL)=1209.108 | | E(DIHE)=438.677 E(IMPR)=118.070 E(VDW )=1114.405 E(ELEC)=-14399.392 | | E(HARM)=1241.106 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=23.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=719.932 E(kin)=247.845 temperature=19.084 | | Etotal =550.114 grad(E)=1.365 E(BOND)=116.520 E(ANGL)=87.713 | | E(DIHE)=3.976 E(IMPR)=7.607 E(VDW )=70.197 E(ELEC)=155.045 | | E(HARM)=301.498 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3128.555 E(kin)=5340.733 temperature=411.228 | | Etotal =-8469.288 grad(E)=31.752 E(BOND)=1766.220 E(ANGL)=1167.230 | | E(DIHE)=445.890 E(IMPR)=109.142 E(VDW )=1080.509 E(ELEC)=-14308.060 | | E(HARM)=1247.718 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=20.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3009.314 E(kin)=5217.960 temperature=401.774 | | Etotal =-8227.274 grad(E)=32.815 E(BOND)=1845.987 E(ANGL)=1243.761 | | E(DIHE)=446.862 E(IMPR)=116.359 E(VDW )=1081.559 E(ELEC)=-14312.803 | | E(HARM)=1319.437 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=27.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.732 E(kin)=64.927 temperature=4.999 | | Etotal =92.196 grad(E)=0.528 E(BOND)=53.946 E(ANGL)=42.434 | | E(DIHE)=1.023 E(IMPR)=3.805 E(VDW )=7.129 E(ELEC)=39.348 | | E(HARM)=36.757 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3291.440 E(kin)=5095.077 temperature=392.313 | | Etotal =-8386.517 grad(E)=32.466 E(BOND)=1819.398 E(ANGL)=1217.771 | | E(DIHE)=440.724 E(IMPR)=117.642 E(VDW )=1106.193 E(ELEC)=-14377.745 | | E(HARM)=1260.689 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=644.760 E(kin)=228.380 temperature=17.585 | | Etotal =487.387 grad(E)=1.228 E(BOND)=105.574 E(ANGL)=80.284 | | E(DIHE)=4.968 E(IMPR)=6.897 E(VDW )=62.535 E(ELEC)=140.791 | | E(HARM)=263.939 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65083 -8.73390 -27.07365 velocity [A/ps] : -0.01237 0.01761 -0.01125 ang. mom. [amu A/ps] :-176156.48932-439173.75148 314781.93588 kin. ener. [Kcal/mol] : 0.15349 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: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1637 atoms have been selected out of 4357 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65083 -8.73390 -27.07365 velocity [A/ps] : -0.01277 0.06886 -0.04830 ang. mom. [amu A/ps] : -22679.68007 33375.85568 -95486.82489 kin. ener. [Kcal/mol] : 1.88445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65083 -8.73390 -27.07365 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)=-3339.337 E(kin)=6377.670 temperature=491.070 | | Etotal =-9717.006 grad(E)=31.280 E(BOND)=1766.220 E(ANGL)=1167.230 | | E(DIHE)=445.890 E(IMPR)=109.142 E(VDW )=1080.509 E(ELEC)=-14308.060 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=20.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-226.628 E(kin)=6360.531 temperature=489.751 | | Etotal =-6587.159 grad(E)=38.217 E(BOND)=2393.100 E(ANGL)=1568.033 | | E(DIHE)=449.391 E(IMPR)=129.522 E(VDW )=951.768 E(ELEC)=-13878.488 | | E(HARM)=1768.530 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=27.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.394 E(kin)=5984.461 temperature=460.794 | | Etotal =-7584.855 grad(E)=35.703 E(BOND)=2168.864 E(ANGL)=1394.093 | | E(DIHE)=448.175 E(IMPR)=114.705 E(VDW )=1065.195 E(ELEC)=-14133.046 | | E(HARM)=1329.880 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=23.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1038.268 E(kin)=222.767 temperature=17.153 | | Etotal =940.992 grad(E)=1.649 E(BOND)=156.545 E(ANGL)=125.724 | | E(DIHE)=3.418 E(IMPR)=7.249 E(VDW )=68.501 E(ELEC)=157.418 | | E(HARM)=613.406 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=5.086 | | 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 391828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-352.817 E(kin)=6459.722 temperature=497.388 | | Etotal =-6812.539 grad(E)=38.036 E(BOND)=2452.210 E(ANGL)=1540.860 | | E(DIHE)=449.594 E(IMPR)=134.020 E(VDW )=1125.222 E(ELEC)=-14111.587 | | E(HARM)=1562.936 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=25.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-266.997 E(kin)=6517.297 temperature=501.821 | | Etotal =-6784.294 grad(E)=37.613 E(BOND)=2378.670 E(ANGL)=1548.112 | | E(DIHE)=450.430 E(IMPR)=132.618 E(VDW )=1017.062 E(ELEC)=-13899.547 | | E(HARM)=1557.269 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=26.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.045 E(kin)=74.836 temperature=5.762 | | Etotal =100.448 grad(E)=0.584 E(BOND)=82.519 E(ANGL)=45.048 | | E(DIHE)=3.678 E(IMPR)=1.762 E(VDW )=70.892 E(ELEC)=112.580 | | E(HARM)=69.696 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-933.695 E(kin)=6250.879 temperature=481.308 | | Etotal =-7184.574 grad(E)=36.658 E(BOND)=2273.767 E(ANGL)=1471.102 | | E(DIHE)=449.302 E(IMPR)=123.662 E(VDW )=1041.129 E(ELEC)=-14016.296 | | E(HARM)=1443.575 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=24.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=992.808 E(kin)=313.993 temperature=24.177 | | Etotal =779.745 grad(E)=1.563 E(BOND)=163.287 E(ANGL)=121.854 | | E(DIHE)=3.725 E(IMPR)=10.395 E(VDW )=73.744 E(ELEC)=179.883 | | E(HARM)=451.097 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=5.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-439.386 E(kin)=6492.106 temperature=499.882 | | Etotal =-6931.492 grad(E)=37.232 E(BOND)=2259.570 E(ANGL)=1509.978 | | E(DIHE)=447.818 E(IMPR)=122.542 E(VDW )=1024.712 E(ELEC)=-13796.456 | | E(HARM)=1448.873 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=42.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-413.598 E(kin)=6507.588 temperature=501.074 | | Etotal =-6921.186 grad(E)=37.401 E(BOND)=2349.037 E(ANGL)=1498.452 | | E(DIHE)=444.105 E(IMPR)=133.139 E(VDW )=1073.307 E(ELEC)=-13979.791 | | E(HARM)=1527.066 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=29.293 | | 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)=22.473 E(kin)=56.168 temperature=4.325 | | Etotal =54.162 grad(E)=0.477 E(BOND)=67.521 E(ANGL)=38.791 | | E(DIHE)=2.957 E(IMPR)=6.591 E(VDW )=27.159 E(ELEC)=98.706 | | E(HARM)=55.171 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-760.330 E(kin)=6336.449 temperature=487.896 | | Etotal =-7096.778 grad(E)=36.906 E(BOND)=2298.857 E(ANGL)=1480.219 | | E(DIHE)=447.570 E(IMPR)=126.821 E(VDW )=1051.855 E(ELEC)=-14004.128 | | E(HARM)=1471.405 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=26.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=846.990 E(kin)=285.348 temperature=21.971 | | Etotal =649.407 grad(E)=1.352 E(BOND)=143.366 E(ANGL)=102.794 | | E(DIHE)=4.263 E(IMPR)=10.318 E(VDW )=64.042 E(ELEC)=158.479 | | E(HARM)=371.783 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-291.422 E(kin)=6616.201 temperature=509.437 | | Etotal =-6907.623 grad(E)=36.789 E(BOND)=2303.983 E(ANGL)=1456.057 | | E(DIHE)=444.825 E(IMPR)=121.543 E(VDW )=1072.861 E(ELEC)=-13858.881 | | E(HARM)=1521.882 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=24.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-322.405 E(kin)=6471.341 temperature=498.283 | | Etotal =-6793.747 grad(E)=37.525 E(BOND)=2359.656 E(ANGL)=1502.446 | | E(DIHE)=447.119 E(IMPR)=127.779 E(VDW )=1055.788 E(ELEC)=-13887.616 | | E(HARM)=1568.006 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=28.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.849 E(kin)=59.226 temperature=4.560 | | Etotal =71.841 grad(E)=0.412 E(BOND)=75.258 E(ANGL)=44.223 | | E(DIHE)=3.985 E(IMPR)=2.742 E(VDW )=22.444 E(ELEC)=61.633 | | E(HARM)=50.769 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-650.849 E(kin)=6370.172 temperature=490.493 | | Etotal =-7021.020 grad(E)=37.060 E(BOND)=2314.057 E(ANGL)=1485.776 | | E(DIHE)=447.457 E(IMPR)=127.060 E(VDW )=1052.838 E(ELEC)=-13975.000 | | E(HARM)=1495.555 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=26.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=758.323 E(kin)=255.649 temperature=19.685 | | Etotal =578.623 grad(E)=1.218 E(BOND)=132.380 E(ANGL)=92.231 | | E(DIHE)=4.199 E(IMPR)=9.050 E(VDW )=56.612 E(ELEC)=149.438 | | E(HARM)=325.670 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.03377 -0.06753 -0.03154 ang. mom. [amu A/ps] :-367792.10421 -78481.72937 406641.59032 kin. ener. [Kcal/mol] : 1.74304 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: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4357 SELRPN: 0 atoms have been selected out of 4357 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.03008 0.03374 -0.07983 ang. mom. [amu A/ps] : 126538.73219-255046.35321 155567.92261 kin. ener. [Kcal/mol] : 2.19107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 9130 exclusions, 2702 interactions(1-4) and 6428 GB exclusions NBONDS: found 391075 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)=-1061.541 E(kin)=6478.314 temperature=498.820 | | Etotal =-7539.855 grad(E)=36.265 E(BOND)=2303.983 E(ANGL)=1456.057 | | E(DIHE)=1334.475 E(IMPR)=121.543 E(VDW )=1072.861 E(ELEC)=-13858.881 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=24.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 391203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1056.668 E(kin)=6564.021 temperature=505.419 | | Etotal =-7620.689 grad(E)=35.881 E(BOND)=2140.642 E(ANGL)=1533.444 | | E(DIHE)=1149.935 E(IMPR)=144.290 E(VDW )=883.376 E(ELEC)=-13502.772 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=24.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-988.870 E(kin)=6494.394 temperature=500.058 | | Etotal =-7483.264 grad(E)=36.026 E(BOND)=2246.525 E(ANGL)=1513.941 | | E(DIHE)=1229.301 E(IMPR)=135.750 E(VDW )=1073.829 E(ELEC)=-13721.598 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=33.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.733 E(kin)=87.994 temperature=6.775 | | Etotal =109.128 grad(E)=0.304 E(BOND)=76.506 E(ANGL)=34.290 | | E(DIHE)=54.832 E(IMPR)=8.330 E(VDW )=103.130 E(ELEC)=123.341 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=5.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 392922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1162.557 E(kin)=6484.907 temperature=499.327 | | Etotal =-7647.464 grad(E)=36.382 E(BOND)=2190.094 E(ANGL)=1528.040 | | E(DIHE)=1085.909 E(IMPR)=140.861 E(VDW )=747.976 E(ELEC)=-13371.143 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=27.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1131.759 E(kin)=6506.647 temperature=501.001 | | Etotal =-7638.405 grad(E)=35.812 E(BOND)=2195.018 E(ANGL)=1555.890 | | E(DIHE)=1094.802 E(IMPR)=146.057 E(VDW )=758.319 E(ELEC)=-13424.988 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=29.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.524 E(kin)=58.969 temperature=4.540 | | Etotal =56.806 grad(E)=0.370 E(BOND)=68.609 E(ANGL)=41.562 | | E(DIHE)=28.877 E(IMPR)=8.168 E(VDW )=41.551 E(ELEC)=54.769 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1060.314 E(kin)=6500.520 temperature=500.530 | | Etotal =-7560.835 grad(E)=35.919 E(BOND)=2220.771 E(ANGL)=1534.916 | | E(DIHE)=1162.051 E(IMPR)=140.904 E(VDW )=916.074 E(ELEC)=-13573.293 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.994 E(kin)=75.151 temperature=5.786 | | Etotal =116.555 grad(E)=0.355 E(BOND)=77.094 E(ANGL)=43.492 | | E(DIHE)=80.266 E(IMPR)=9.727 E(VDW )=176.261 E(ELEC)=176.354 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1196.624 E(kin)=6556.321 temperature=504.826 | | Etotal =-7752.945 grad(E)=36.087 E(BOND)=2188.705 E(ANGL)=1632.632 | | E(DIHE)=1039.989 E(IMPR)=141.828 E(VDW )=903.028 E(ELEC)=-13698.785 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=37.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1188.612 E(kin)=6498.777 temperature=500.395 | | Etotal =-7687.389 grad(E)=35.742 E(BOND)=2182.736 E(ANGL)=1589.149 | | E(DIHE)=1066.389 E(IMPR)=137.912 E(VDW )=789.019 E(ELEC)=-13501.988 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=43.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.201 E(kin)=46.699 temperature=3.596 | | Etotal =44.734 grad(E)=0.262 E(BOND)=54.505 E(ANGL)=30.271 | | E(DIHE)=13.487 E(IMPR)=6.803 E(VDW )=79.746 E(ELEC)=86.334 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=5.530 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1103.080 E(kin)=6499.939 temperature=500.485 | | Etotal =-7603.020 grad(E)=35.860 E(BOND)=2208.093 E(ANGL)=1552.994 | | E(DIHE)=1130.164 E(IMPR)=139.907 E(VDW )=873.722 E(ELEC)=-13549.525 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=35.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.948 E(kin)=67.028 temperature=5.161 | | Etotal =115.251 grad(E)=0.337 E(BOND)=72.623 E(ANGL)=47.118 | | E(DIHE)=79.933 E(IMPR)=8.972 E(VDW )=162.539 E(ELEC)=156.039 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1498.632 E(kin)=6497.569 temperature=500.302 | | Etotal =-7996.201 grad(E)=35.813 E(BOND)=2161.619 E(ANGL)=1612.281 | | E(DIHE)=1041.753 E(IMPR)=148.387 E(VDW )=866.675 E(ELEC)=-13878.907 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=47.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1396.936 E(kin)=6530.202 temperature=502.815 | | Etotal =-7927.138 grad(E)=35.563 E(BOND)=2168.632 E(ANGL)=1580.140 | | E(DIHE)=1038.886 E(IMPR)=148.713 E(VDW )=852.510 E(ELEC)=-13762.914 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=42.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.328 E(kin)=50.407 temperature=3.881 | | Etotal =86.786 grad(E)=0.359 E(BOND)=52.124 E(ANGL)=29.958 | | E(DIHE)=4.870 E(IMPR)=3.204 E(VDW )=20.959 E(ELEC)=56.720 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1176.544 E(kin)=6507.505 temperature=501.067 | | Etotal =-7684.049 grad(E)=35.786 E(BOND)=2198.228 E(ANGL)=1559.780 | | E(DIHE)=1107.344 E(IMPR)=142.108 E(VDW )=868.419 E(ELEC)=-13602.872 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=37.199 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.541 E(kin)=64.626 temperature=4.976 | | Etotal =177.602 grad(E)=0.366 E(BOND)=70.191 E(ANGL)=45.029 | | E(DIHE)=79.750 E(IMPR)=8.802 E(VDW )=141.451 E(ELEC)=166.142 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=7.719 | | 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 405070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1654.104 E(kin)=6479.687 temperature=498.925 | | Etotal =-8133.791 grad(E)=35.450 E(BOND)=2098.143 E(ANGL)=1628.294 | | E(DIHE)=1020.340 E(IMPR)=130.572 E(VDW )=762.378 E(ELEC)=-13827.468 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=49.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1576.731 E(kin)=6512.352 temperature=501.441 | | Etotal =-8089.082 grad(E)=35.240 E(BOND)=2140.821 E(ANGL)=1566.797 | | E(DIHE)=1032.267 E(IMPR)=132.871 E(VDW )=857.479 E(ELEC)=-13868.059 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=43.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.019 E(kin)=47.483 temperature=3.656 | | Etotal =61.626 grad(E)=0.403 E(BOND)=48.142 E(ANGL)=28.235 | | E(DIHE)=13.757 E(IMPR)=3.795 E(VDW )=40.227 E(ELEC)=31.111 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=7.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1256.582 E(kin)=6508.474 temperature=501.142 | | Etotal =-7765.056 grad(E)=35.677 E(BOND)=2186.746 E(ANGL)=1561.184 | | E(DIHE)=1092.329 E(IMPR)=140.261 E(VDW )=866.231 E(ELEC)=-13655.910 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=38.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=214.490 E(kin)=61.611 temperature=4.744 | | Etotal =228.565 grad(E)=0.433 E(BOND)=70.230 E(ANGL)=42.301 | | E(DIHE)=77.639 E(IMPR)=8.861 E(VDW )=127.865 E(ELEC)=183.107 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=8.027 | | 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 409137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1628.869 E(kin)=6484.172 temperature=499.271 | | Etotal =-8113.041 grad(E)=35.416 E(BOND)=2103.097 E(ANGL)=1606.344 | | E(DIHE)=1020.234 E(IMPR)=166.467 E(VDW )=883.254 E(ELEC)=-13933.998 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=36.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.856 E(kin)=6491.124 temperature=499.806 | | Etotal =-8159.980 grad(E)=35.076 E(BOND)=2123.076 E(ANGL)=1567.292 | | E(DIHE)=1014.731 E(IMPR)=148.331 E(VDW )=810.672 E(ELEC)=-13882.037 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=53.834 | | 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)=26.624 E(kin)=41.269 temperature=3.178 | | Etotal =49.545 grad(E)=0.368 E(BOND)=42.148 E(ANGL)=33.925 | | E(DIHE)=4.676 E(IMPR)=7.440 E(VDW )=53.556 E(ELEC)=46.264 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=8.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1325.294 E(kin)=6505.583 temperature=500.919 | | Etotal =-7830.876 grad(E)=35.577 E(BOND)=2176.135 E(ANGL)=1562.202 | | E(DIHE)=1079.396 E(IMPR)=141.606 E(VDW )=856.971 E(ELEC)=-13693.598 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=41.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=249.125 E(kin)=59.067 temperature=4.548 | | Etotal =256.136 grad(E)=0.479 E(BOND)=70.493 E(ANGL)=41.087 | | E(DIHE)=76.571 E(IMPR)=9.149 E(VDW )=120.546 E(ELEC)=188.145 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=9.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 413542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1714.476 E(kin)=6476.748 temperature=498.699 | | Etotal =-8191.224 grad(E)=34.948 E(BOND)=2155.863 E(ANGL)=1560.163 | | E(DIHE)=973.444 E(IMPR)=148.729 E(VDW )=825.158 E(ELEC)=-13910.472 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=49.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.110 E(kin)=6502.416 temperature=500.675 | | Etotal =-8191.525 grad(E)=35.067 E(BOND)=2118.166 E(ANGL)=1593.827 | | E(DIHE)=996.976 E(IMPR)=155.149 E(VDW )=824.699 E(ELEC)=-13927.927 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=41.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.124 E(kin)=37.904 temperature=2.919 | | Etotal =49.323 grad(E)=0.376 E(BOND)=44.498 E(ANGL)=31.995 | | E(DIHE)=15.066 E(IMPR)=4.015 E(VDW )=31.641 E(ELEC)=42.108 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=6.011 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1377.268 E(kin)=6505.130 temperature=500.884 | | Etotal =-7882.398 grad(E)=35.504 E(BOND)=2167.853 E(ANGL)=1566.719 | | E(DIHE)=1067.622 E(IMPR)=143.541 E(VDW )=852.361 E(ELEC)=-13727.073 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=41.078 | | 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 350 steps ----------------------- | E(kin)+E(total)=263.782 E(kin)=56.542 temperature=4.354 | | Etotal =269.273 grad(E)=0.498 E(BOND)=70.383 E(ANGL)=41.421 | | E(DIHE)=76.745 E(IMPR)=9.824 E(VDW )=112.810 E(ELEC)=193.180 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=9.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 417596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1753.959 E(kin)=6507.677 temperature=501.081 | | Etotal =-8261.636 grad(E)=35.161 E(BOND)=2138.446 E(ANGL)=1569.039 | | E(DIHE)=995.358 E(IMPR)=150.417 E(VDW )=705.534 E(ELEC)=-13860.005 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=35.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1722.205 E(kin)=6500.267 temperature=500.510 | | Etotal =-8222.472 grad(E)=35.115 E(BOND)=2113.281 E(ANGL)=1578.454 | | E(DIHE)=981.474 E(IMPR)=146.918 E(VDW )=712.199 E(ELEC)=-13798.108 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=38.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.535 E(kin)=29.308 temperature=2.257 | | Etotal =34.488 grad(E)=0.174 E(BOND)=43.842 E(ANGL)=31.500 | | E(DIHE)=7.263 E(IMPR)=3.155 E(VDW )=29.042 E(ELEC)=45.139 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1420.385 E(kin)=6504.522 temperature=500.838 | | Etotal =-7924.907 grad(E)=35.455 E(BOND)=2161.032 E(ANGL)=1568.186 | | E(DIHE)=1056.853 E(IMPR)=143.963 E(VDW )=834.841 E(ELEC)=-13735.953 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=40.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=271.903 E(kin)=53.919 temperature=4.152 | | Etotal =276.120 grad(E)=0.488 E(BOND)=70.004 E(ANGL)=40.501 | | E(DIHE)=77.278 E(IMPR)=9.324 E(VDW )=115.713 E(ELEC)=182.922 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=9.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 422691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1805.761 E(kin)=6420.372 temperature=494.358 | | Etotal =-8226.133 grad(E)=35.200 E(BOND)=2178.578 E(ANGL)=1524.796 | | E(DIHE)=990.690 E(IMPR)=157.107 E(VDW )=739.180 E(ELEC)=-13869.719 | | E(HARM)=0.000 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=45.258 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.231 E(kin)=6497.205 temperature=500.274 | | Etotal =-8326.435 grad(E)=34.995 E(BOND)=2107.109 E(ANGL)=1553.471 | | E(DIHE)=985.004 E(IMPR)=153.346 E(VDW )=749.147 E(ELEC)=-13920.747 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=41.898 | | 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)=26.997 E(kin)=41.304 temperature=3.180 | | Etotal =41.668 grad(E)=0.228 E(BOND)=40.031 E(ANGL)=29.802 | | E(DIHE)=9.280 E(IMPR)=3.528 E(VDW )=34.039 E(ELEC)=49.258 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=4.611 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1465.812 E(kin)=6503.709 temperature=500.775 | | Etotal =-7969.521 grad(E)=35.404 E(BOND)=2155.040 E(ANGL)=1566.551 | | E(DIHE)=1048.870 E(IMPR)=145.005 E(VDW )=825.319 E(ELEC)=-13756.485 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=40.846 | | 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 450 steps ----------------------- | E(kin)+E(total)=286.892 E(kin)=52.717 temperature=4.059 | | Etotal =289.633 grad(E)=0.488 E(BOND)=69.435 E(ANGL)=39.726 | | E(DIHE)=76.340 E(IMPR)=9.346 E(VDW )=112.941 E(ELEC)=182.716 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=8.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 427242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1865.864 E(kin)=6516.728 temperature=501.777 | | Etotal =-8382.592 grad(E)=34.961 E(BOND)=2126.017 E(ANGL)=1547.325 | | E(DIHE)=985.316 E(IMPR)=146.974 E(VDW )=709.353 E(ELEC)=-13939.084 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=34.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1807.588 E(kin)=6502.727 temperature=500.699 | | Etotal =-8310.315 grad(E)=35.122 E(BOND)=2111.585 E(ANGL)=1560.279 | | E(DIHE)=993.215 E(IMPR)=147.077 E(VDW )=691.211 E(ELEC)=-13863.911 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=43.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.098 E(kin)=34.674 temperature=2.670 | | Etotal =46.362 grad(E)=0.356 E(BOND)=35.821 E(ANGL)=27.548 | | E(DIHE)=6.052 E(IMPR)=8.231 E(VDW )=34.958 E(ELEC)=44.638 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=8.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1499.990 E(kin)=6503.611 temperature=500.767 | | Etotal =-8003.601 grad(E)=35.376 E(BOND)=2150.695 E(ANGL)=1565.924 | | E(DIHE)=1043.304 E(IMPR)=145.213 E(VDW )=811.909 E(ELEC)=-13767.228 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=41.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=290.934 E(kin)=51.201 temperature=3.942 | | Etotal =293.541 grad(E)=0.484 E(BOND)=68.098 E(ANGL)=38.727 | | E(DIHE)=74.347 E(IMPR)=9.262 E(VDW )=114.983 E(ELEC)=176.874 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 431795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1915.953 E(kin)=6430.427 temperature=495.132 | | Etotal =-8346.380 grad(E)=35.260 E(BOND)=2145.924 E(ANGL)=1522.354 | | E(DIHE)=983.940 E(IMPR)=148.898 E(VDW )=842.140 E(ELEC)=-14036.486 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=45.782 | | 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)=-1915.187 E(kin)=6498.480 temperature=500.372 | | Etotal =-8413.667 grad(E)=34.996 E(BOND)=2102.373 E(ANGL)=1544.088 | | E(DIHE)=982.861 E(IMPR)=154.121 E(VDW )=767.252 E(ELEC)=-14010.734 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=41.756 | | 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)=24.382 E(kin)=47.039 temperature=3.622 | | Etotal =47.161 grad(E)=0.330 E(BOND)=30.599 E(ANGL)=26.018 | | E(DIHE)=4.846 E(IMPR)=3.441 E(VDW )=48.927 E(ELEC)=39.573 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1537.735 E(kin)=6503.145 temperature=500.732 | | Etotal =-8040.879 grad(E)=35.341 E(BOND)=2146.302 E(ANGL)=1563.939 | | E(DIHE)=1037.810 E(IMPR)=146.022 E(VDW )=807.849 E(ELEC)=-13789.365 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=41.155 | | 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 550 steps ----------------------- | E(kin)+E(total)=302.074 E(kin)=50.858 temperature=3.916 | | Etotal =304.026 grad(E)=0.484 E(BOND)=67.037 E(ANGL)=38.267 | | E(DIHE)=73.000 E(IMPR)=9.253 E(VDW )=111.362 E(ELEC)=182.984 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=8.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 436710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1938.656 E(kin)=6505.456 temperature=500.910 | | Etotal =-8444.112 grad(E)=35.285 E(BOND)=2099.005 E(ANGL)=1558.554 | | E(DIHE)=990.765 E(IMPR)=130.653 E(VDW )=665.961 E(ELEC)=-13939.601 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=46.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.869 E(kin)=6499.223 temperature=500.430 | | Etotal =-8412.092 grad(E)=35.026 E(BOND)=2104.756 E(ANGL)=1528.470 | | E(DIHE)=982.556 E(IMPR)=142.346 E(VDW )=745.457 E(ELEC)=-13961.436 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=42.362 | | 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)=30.680 E(kin)=42.131 temperature=3.244 | | Etotal =51.625 grad(E)=0.320 E(BOND)=29.186 E(ANGL)=34.762 | | E(DIHE)=7.941 E(IMPR)=7.444 E(VDW )=67.774 E(ELEC)=39.506 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1568.996 E(kin)=6502.818 temperature=500.706 | | Etotal =-8071.814 grad(E)=35.315 E(BOND)=2142.840 E(ANGL)=1560.983 | | E(DIHE)=1033.205 E(IMPR)=145.716 E(VDW )=802.650 E(ELEC)=-13803.704 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=41.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=307.365 E(kin)=50.200 temperature=3.865 | | Etotal =308.995 grad(E)=0.481 E(BOND)=65.744 E(ANGL)=39.232 | | E(DIHE)=71.578 E(IMPR)=9.172 E(VDW )=109.764 E(ELEC)=181.892 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=8.202 | | 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 441703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1960.108 E(kin)=6493.145 temperature=499.962 | | Etotal =-8453.253 grad(E)=34.949 E(BOND)=2055.179 E(ANGL)=1545.026 | | E(DIHE)=957.808 E(IMPR)=140.634 E(VDW )=593.119 E(ELEC)=-13793.662 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=42.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.769 E(kin)=6495.701 temperature=500.158 | | Etotal =-8430.470 grad(E)=34.966 E(BOND)=2096.291 E(ANGL)=1548.273 | | E(DIHE)=981.122 E(IMPR)=136.877 E(VDW )=640.947 E(ELEC)=-13883.657 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=43.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.638 E(kin)=40.543 temperature=3.122 | | Etotal =47.324 grad(E)=0.335 E(BOND)=32.356 E(ANGL)=31.129 | | E(DIHE)=12.644 E(IMPR)=6.595 E(VDW )=35.279 E(ELEC)=42.588 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1597.133 E(kin)=6502.270 temperature=500.664 | | Etotal =-8099.403 grad(E)=35.288 E(BOND)=2139.259 E(ANGL)=1560.006 | | E(DIHE)=1029.199 E(IMPR)=145.036 E(VDW )=790.211 E(ELEC)=-13809.854 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=41.457 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=311.050 E(kin)=49.561 temperature=3.816 | | Etotal =312.153 grad(E)=0.480 E(BOND)=64.994 E(ANGL)=38.817 | | E(DIHE)=70.244 E(IMPR)=9.303 E(VDW )=114.341 E(ELEC)=176.446 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=8.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1906.001 E(kin)=6501.718 temperature=500.622 | | Etotal =-8407.718 grad(E)=34.705 E(BOND)=2131.475 E(ANGL)=1549.657 | | E(DIHE)=953.627 E(IMPR)=148.335 E(VDW )=652.567 E(ELEC)=-13890.616 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=40.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.544 E(kin)=6486.550 temperature=499.454 | | Etotal =-8424.094 grad(E)=34.835 E(BOND)=2090.571 E(ANGL)=1548.017 | | E(DIHE)=948.614 E(IMPR)=147.304 E(VDW )=612.885 E(ELEC)=-13826.747 | | E(HARM)=0.000 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=48.045 | | 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)=31.075 E(kin)=32.403 temperature=2.495 | | Etotal =44.407 grad(E)=0.273 E(BOND)=25.461 E(ANGL)=27.059 | | E(DIHE)=5.445 E(IMPR)=6.088 E(VDW )=40.322 E(ELEC)=38.531 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=5.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1621.448 E(kin)=6501.147 temperature=500.578 | | Etotal =-8122.595 grad(E)=35.256 E(BOND)=2135.781 E(ANGL)=1559.149 | | E(DIHE)=1023.443 E(IMPR)=145.198 E(VDW )=777.545 E(ELEC)=-13811.061 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=41.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=312.404 E(kin)=48.705 temperature=3.750 | | Etotal =312.430 grad(E)=0.483 E(BOND)=64.234 E(ANGL)=38.222 | | E(DIHE)=70.814 E(IMPR)=9.130 E(VDW )=119.757 E(ELEC)=170.395 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=8.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2017.141 E(kin)=6531.048 temperature=502.880 | | Etotal =-8548.189 grad(E)=34.782 E(BOND)=2095.839 E(ANGL)=1571.181 | | E(DIHE)=973.716 E(IMPR)=137.574 E(VDW )=665.957 E(ELEC)=-14033.810 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=34.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.071 E(kin)=6508.404 temperature=501.137 | | Etotal =-8465.474 grad(E)=34.836 E(BOND)=2089.019 E(ANGL)=1568.643 | | E(DIHE)=965.666 E(IMPR)=149.419 E(VDW )=638.890 E(ELEC)=-13920.052 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=36.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.984 E(kin)=25.091 temperature=1.932 | | Etotal =39.674 grad(E)=0.186 E(BOND)=28.444 E(ANGL)=29.922 | | E(DIHE)=6.590 E(IMPR)=7.728 E(VDW )=18.228 E(ELEC)=46.898 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=3.843 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1643.822 E(kin)=6501.631 temperature=500.615 | | Etotal =-8145.454 grad(E)=35.228 E(BOND)=2132.664 E(ANGL)=1559.782 | | E(DIHE)=1019.591 E(IMPR)=145.479 E(VDW )=768.301 E(ELEC)=-13818.327 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=41.568 | | 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 750 steps ----------------------- | E(kin)+E(total)=313.297 E(kin)=47.532 temperature=3.660 | | Etotal =313.888 grad(E)=0.481 E(BOND)=63.568 E(ANGL)=37.800 | | E(DIHE)=69.935 E(IMPR)=9.105 E(VDW )=120.847 E(ELEC)=167.286 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2015.222 E(kin)=6462.619 temperature=497.611 | | Etotal =-8477.841 grad(E)=34.723 E(BOND)=2036.573 E(ANGL)=1566.837 | | E(DIHE)=971.459 E(IMPR)=155.978 E(VDW )=628.089 E(ELEC)=-13882.098 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=38.520 | | 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)=-2063.229 E(kin)=6491.460 temperature=499.832 | | Etotal =-8554.689 grad(E)=34.672 E(BOND)=2073.240 E(ANGL)=1568.333 | | E(DIHE)=972.618 E(IMPR)=148.689 E(VDW )=637.868 E(ELEC)=-14003.659 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=43.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.671 E(kin)=44.236 temperature=3.406 | | Etotal =54.237 grad(E)=0.291 E(BOND)=34.036 E(ANGL)=33.066 | | E(DIHE)=3.740 E(IMPR)=6.246 E(VDW )=33.559 E(ELEC)=75.138 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=4.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1670.035 E(kin)=6500.995 temperature=500.566 | | Etotal =-8171.031 grad(E)=35.193 E(BOND)=2128.950 E(ANGL)=1560.317 | | E(DIHE)=1016.655 E(IMPR)=145.680 E(VDW )=760.149 E(ELEC)=-13829.910 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=41.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=319.990 E(kin)=47.397 temperature=3.649 | | Etotal =319.944 grad(E)=0.490 E(BOND)=63.778 E(ANGL)=37.579 | | E(DIHE)=68.668 E(IMPR)=8.986 E(VDW )=121.484 E(ELEC)=169.118 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=7.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1991.803 E(kin)=6521.288 temperature=502.129 | | Etotal =-8513.091 grad(E)=34.435 E(BOND)=1994.547 E(ANGL)=1547.348 | | E(DIHE)=949.189 E(IMPR)=141.187 E(VDW )=708.638 E(ELEC)=-13906.045 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=45.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1981.782 E(kin)=6491.836 temperature=499.861 | | Etotal =-8473.618 grad(E)=34.761 E(BOND)=2082.927 E(ANGL)=1579.951 | | E(DIHE)=966.222 E(IMPR)=149.115 E(VDW )=724.122 E(ELEC)=-14016.787 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=35.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.954 E(kin)=34.233 temperature=2.636 | | Etotal =35.792 grad(E)=0.298 E(BOND)=33.350 E(ANGL)=32.359 | | E(DIHE)=9.877 E(IMPR)=2.933 E(VDW )=40.722 E(ELEC)=46.679 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=5.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1688.373 E(kin)=6500.457 temperature=500.525 | | Etotal =-8188.830 grad(E)=35.168 E(BOND)=2126.243 E(ANGL)=1561.472 | | E(DIHE)=1013.688 E(IMPR)=145.882 E(VDW )=758.030 E(ELEC)=-13840.903 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=41.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=319.005 E(kin)=46.775 temperature=3.602 | | Etotal =318.571 grad(E)=0.491 E(BOND)=63.333 E(ANGL)=37.577 | | E(DIHE)=67.709 E(IMPR)=8.784 E(VDW )=118.574 E(ELEC)=170.235 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2130.403 E(kin)=6524.012 temperature=502.338 | | Etotal =-8654.415 grad(E)=34.577 E(BOND)=2058.834 E(ANGL)=1543.910 | | E(DIHE)=960.333 E(IMPR)=147.919 E(VDW )=694.860 E(ELEC)=-14115.780 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=51.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2053.473 E(kin)=6511.496 temperature=501.375 | | Etotal =-8564.969 grad(E)=34.612 E(BOND)=2070.817 E(ANGL)=1523.267 | | E(DIHE)=957.938 E(IMPR)=143.730 E(VDW )=642.386 E(ELEC)=-13951.981 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=41.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.886 E(kin)=45.669 temperature=3.516 | | Etotal =67.820 grad(E)=0.513 E(BOND)=37.392 E(ANGL)=31.528 | | E(DIHE)=6.671 E(IMPR)=3.364 E(VDW )=52.910 E(ELEC)=99.337 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1708.657 E(kin)=6501.070 temperature=500.572 | | Etotal =-8209.727 grad(E)=35.137 E(BOND)=2123.163 E(ANGL)=1559.349 | | E(DIHE)=1010.591 E(IMPR)=145.763 E(VDW )=751.605 E(ELEC)=-13847.074 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=41.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=321.281 E(kin)=46.782 temperature=3.602 | | Etotal =321.758 grad(E)=0.509 E(BOND)=63.460 E(ANGL)=38.281 | | E(DIHE)=67.048 E(IMPR)=8.588 E(VDW )=118.894 E(ELEC)=169.014 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=7.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2117.211 E(kin)=6481.382 temperature=499.056 | | Etotal =-8598.593 grad(E)=35.007 E(BOND)=2045.132 E(ANGL)=1568.461 | | E(DIHE)=968.495 E(IMPR)=146.120 E(VDW )=616.269 E(ELEC)=-13986.429 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=34.773 | | 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)=-2131.663 E(kin)=6492.421 temperature=499.906 | | Etotal =-8624.084 grad(E)=34.556 E(BOND)=2064.189 E(ANGL)=1502.603 | | E(DIHE)=965.685 E(IMPR)=146.296 E(VDW )=692.185 E(ELEC)=-14044.083 | | E(HARM)=0.000 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=42.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.106 E(kin)=50.011 temperature=3.851 | | Etotal =53.432 grad(E)=0.506 E(BOND)=41.769 E(ANGL)=48.837 | | E(DIHE)=6.247 E(IMPR)=4.365 E(VDW )=34.909 E(ELEC)=51.191 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1730.920 E(kin)=6500.615 temperature=500.537 | | Etotal =-8231.535 grad(E)=35.106 E(BOND)=2120.060 E(ANGL)=1556.362 | | E(DIHE)=1008.228 E(IMPR)=145.791 E(VDW )=748.478 E(ELEC)=-13857.443 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=326.685 E(kin)=46.998 temperature=3.619 | | Etotal =326.788 grad(E)=0.525 E(BOND)=63.878 E(ANGL)=40.919 | | E(DIHE)=66.041 E(IMPR)=8.419 E(VDW )=116.756 E(ELEC)=170.691 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=7.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2083.144 E(kin)=6384.233 temperature=491.576 | | Etotal =-8467.378 grad(E)=35.657 E(BOND)=2063.551 E(ANGL)=1607.031 | | E(DIHE)=978.373 E(IMPR)=143.490 E(VDW )=712.794 E(ELEC)=-14017.486 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=37.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2122.958 E(kin)=6488.666 temperature=499.617 | | Etotal =-8611.624 grad(E)=34.605 E(BOND)=2061.421 E(ANGL)=1523.061 | | E(DIHE)=984.146 E(IMPR)=151.107 E(VDW )=654.373 E(ELEC)=-14027.187 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=35.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.746 E(kin)=50.579 temperature=3.895 | | Etotal =59.326 grad(E)=0.584 E(BOND)=33.266 E(ANGL)=39.606 | | E(DIHE)=7.746 E(IMPR)=9.286 E(VDW )=31.532 E(ELEC)=26.286 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=6.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1750.522 E(kin)=6500.017 temperature=500.491 | | Etotal =-8250.539 grad(E)=35.081 E(BOND)=2117.128 E(ANGL)=1554.697 | | E(DIHE)=1007.024 E(IMPR)=146.056 E(VDW )=743.773 E(ELEC)=-13865.930 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=41.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=329.704 E(kin)=47.255 temperature=3.639 | | Etotal =329.376 grad(E)=0.539 E(BOND)=63.992 E(ANGL)=41.494 | | E(DIHE)=64.605 E(IMPR)=8.544 E(VDW )=115.848 E(ELEC)=170.534 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=7.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2050.940 E(kin)=6510.346 temperature=501.286 | | Etotal =-8561.286 grad(E)=34.638 E(BOND)=2062.110 E(ANGL)=1583.516 | | E(DIHE)=974.375 E(IMPR)=143.599 E(VDW )=576.138 E(ELEC)=-13954.334 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=47.784 | | 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)=-2078.448 E(kin)=6491.312 temperature=499.820 | | Etotal =-8569.760 grad(E)=34.678 E(BOND)=2071.023 E(ANGL)=1510.852 | | E(DIHE)=993.404 E(IMPR)=144.888 E(VDW )=604.711 E(ELEC)=-13939.550 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=40.708 | | 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)=28.931 E(kin)=47.715 temperature=3.674 | | Etotal =55.900 grad(E)=0.426 E(BOND)=29.332 E(ANGL)=44.553 | | E(DIHE)=8.197 E(IMPR)=2.706 E(VDW )=50.688 E(ELEC)=43.665 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1766.138 E(kin)=6499.603 temperature=500.459 | | Etotal =-8265.740 grad(E)=35.062 E(BOND)=2114.932 E(ANGL)=1552.609 | | E(DIHE)=1006.375 E(IMPR)=146.001 E(VDW )=737.151 E(ELEC)=-13869.436 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=41.023 | | 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 1050 steps ----------------------- | E(kin)+E(total)=329.310 E(kin)=47.313 temperature=3.643 | | Etotal =328.775 grad(E)=0.541 E(BOND)=63.541 E(ANGL)=42.679 | | E(DIHE)=63.141 E(IMPR)=8.362 E(VDW )=117.393 E(ELEC)=167.432 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2273.058 E(kin)=6463.627 temperature=497.689 | | Etotal =-8736.686 grad(E)=34.207 E(BOND)=2041.696 E(ANGL)=1530.756 | | E(DIHE)=985.632 E(IMPR)=139.001 E(VDW )=719.730 E(ELEC)=-14191.172 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=31.377 | | 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)=-2178.732 E(kin)=6519.784 temperature=502.013 | | Etotal =-8698.516 grad(E)=34.471 E(BOND)=2064.051 E(ANGL)=1512.804 | | E(DIHE)=978.155 E(IMPR)=146.850 E(VDW )=661.248 E(ELEC)=-14104.828 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=38.636 | | 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)=74.873 E(kin)=55.609 temperature=4.282 | | Etotal =87.936 grad(E)=0.584 E(BOND)=35.976 E(ANGL)=42.482 | | E(DIHE)=5.983 E(IMPR)=6.103 E(VDW )=43.030 E(ELEC)=102.397 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1784.892 E(kin)=6500.520 temperature=500.529 | | Etotal =-8285.412 grad(E)=35.035 E(BOND)=2112.619 E(ANGL)=1550.800 | | E(DIHE)=1005.092 E(IMPR)=146.039 E(VDW )=733.700 E(ELEC)=-13880.135 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=40.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=333.402 E(kin)=47.906 temperature=3.689 | | Etotal =334.152 grad(E)=0.557 E(BOND)=63.443 E(ANGL)=43.468 | | E(DIHE)=61.981 E(IMPR)=8.275 E(VDW )=116.141 E(ELEC)=172.163 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=7.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2302.697 E(kin)=6571.762 temperature=506.015 | | Etotal =-8874.459 grad(E)=33.792 E(BOND)=2007.025 E(ANGL)=1441.966 | | E(DIHE)=973.668 E(IMPR)=150.858 E(VDW )=565.482 E(ELEC)=-14056.256 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=40.389 | | 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)=-2263.018 E(kin)=6499.259 temperature=500.432 | | Etotal =-8762.277 grad(E)=34.329 E(BOND)=2047.906 E(ANGL)=1511.752 | | E(DIHE)=986.973 E(IMPR)=142.301 E(VDW )=623.022 E(ELEC)=-14114.208 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=35.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.154 E(kin)=53.001 temperature=4.081 | | Etotal =67.133 grad(E)=0.445 E(BOND)=38.472 E(ANGL)=43.229 | | E(DIHE)=5.539 E(IMPR)=5.336 E(VDW )=50.439 E(ELEC)=34.217 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=6.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1805.680 E(kin)=6500.465 temperature=500.525 | | Etotal =-8306.145 grad(E)=35.005 E(BOND)=2109.806 E(ANGL)=1549.102 | | E(DIHE)=1004.305 E(IMPR)=145.877 E(VDW )=728.888 E(ELEC)=-13890.312 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=40.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=340.443 E(kin)=48.140 temperature=3.707 | | Etotal =341.256 grad(E)=0.571 E(BOND)=63.942 E(ANGL)=44.181 | | E(DIHE)=60.742 E(IMPR)=8.205 E(VDW )=116.286 E(ELEC)=175.159 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=7.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2119.425 E(kin)=6511.046 temperature=501.340 | | Etotal =-8630.471 grad(E)=34.365 E(BOND)=2052.483 E(ANGL)=1499.230 | | E(DIHE)=950.424 E(IMPR)=153.252 E(VDW )=543.157 E(ELEC)=-13863.005 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=29.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2172.296 E(kin)=6470.640 temperature=498.229 | | Etotal =-8642.936 grad(E)=34.472 E(BOND)=2054.347 E(ANGL)=1526.689 | | E(DIHE)=968.403 E(IMPR)=149.486 E(VDW )=558.025 E(ELEC)=-13941.701 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=37.623 | | 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 50 steps ----------------------- | E(kin)+E(total)=65.341 E(kin)=43.301 temperature=3.334 | | Etotal =60.940 grad(E)=0.319 E(BOND)=28.058 E(ANGL)=36.953 | | E(DIHE)=11.153 E(IMPR)=3.255 E(VDW )=27.891 E(ELEC)=63.954 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=5.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1820.956 E(kin)=6499.223 temperature=500.430 | | Etotal =-8320.178 grad(E)=34.982 E(BOND)=2107.495 E(ANGL)=1548.168 | | E(DIHE)=1002.809 E(IMPR)=146.027 E(VDW )=721.769 E(ELEC)=-13892.454 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=40.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=341.492 E(kin)=48.317 temperature=3.720 | | Etotal =341.010 grad(E)=0.573 E(BOND)=63.826 E(ANGL)=44.132 | | E(DIHE)=59.938 E(IMPR)=8.091 E(VDW )=118.984 E(ELEC)=172.274 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2020.549 E(kin)=6479.965 temperature=498.947 | | Etotal =-8500.514 grad(E)=34.861 E(BOND)=2099.116 E(ANGL)=1503.086 | | E(DIHE)=960.097 E(IMPR)=137.080 E(VDW )=696.913 E(ELEC)=-13945.853 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=41.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.980 E(kin)=6481.373 temperature=499.055 | | Etotal =-8585.353 grad(E)=34.589 E(BOND)=2064.318 E(ANGL)=1509.815 | | E(DIHE)=961.415 E(IMPR)=147.292 E(VDW )=639.890 E(ELEC)=-13951.206 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=39.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.013 E(kin)=32.979 temperature=2.539 | | Etotal =52.675 grad(E)=0.173 E(BOND)=27.036 E(ANGL)=26.917 | | E(DIHE)=10.228 E(IMPR)=8.616 E(VDW )=54.583 E(ELEC)=31.080 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1832.277 E(kin)=6498.509 temperature=500.375 | | Etotal =-8330.785 grad(E)=34.967 E(BOND)=2105.768 E(ANGL)=1546.634 | | E(DIHE)=1001.153 E(IMPR)=146.078 E(VDW )=718.494 E(ELEC)=-13894.804 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=40.502 | | 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 1250 steps ----------------------- | E(kin)+E(total)=339.226 E(kin)=47.926 temperature=3.690 | | Etotal =338.301 grad(E)=0.567 E(BOND)=63.338 E(ANGL)=44.217 | | E(DIHE)=59.320 E(IMPR)=8.117 E(VDW )=118.184 E(ELEC)=169.300 | | E(HARM)=0.000 E(CDIH)=2.737 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 474620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2084.854 E(kin)=6479.709 temperature=498.927 | | Etotal =-8564.563 grad(E)=34.359 E(BOND)=2055.072 E(ANGL)=1497.419 | | E(DIHE)=967.901 E(IMPR)=145.191 E(VDW )=456.966 E(ELEC)=-13727.873 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=35.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.471 E(kin)=6500.680 temperature=500.542 | | Etotal =-8558.151 grad(E)=34.633 E(BOND)=2064.081 E(ANGL)=1502.280 | | E(DIHE)=965.631 E(IMPR)=143.898 E(VDW )=476.946 E(ELEC)=-13753.514 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=37.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.599 E(kin)=31.376 temperature=2.416 | | Etotal =33.201 grad(E)=0.279 E(BOND)=34.465 E(ANGL)=32.280 | | E(DIHE)=4.923 E(IMPR)=7.470 E(VDW )=86.823 E(ELEC)=105.084 | | E(HARM)=0.000 E(CDIH)=2.291 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1840.938 E(kin)=6498.592 temperature=500.381 | | Etotal =-8339.530 grad(E)=34.954 E(BOND)=2104.165 E(ANGL)=1544.928 | | E(DIHE)=999.787 E(IMPR)=145.994 E(VDW )=709.204 E(ELEC)=-13889.369 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=40.377 | | 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 1300 steps ----------------------- | E(kin)+E(total)=335.462 E(kin)=47.398 temperature=3.650 | | Etotal =334.663 grad(E)=0.563 E(BOND)=62.987 E(ANGL)=44.641 | | E(DIHE)=58.576 E(IMPR)=8.104 E(VDW )=126.007 E(ELEC)=169.478 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=7.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2195.403 E(kin)=6511.572 temperature=501.380 | | Etotal =-8706.975 grad(E)=34.535 E(BOND)=2084.288 E(ANGL)=1505.600 | | E(DIHE)=984.366 E(IMPR)=132.071 E(VDW )=590.249 E(ELEC)=-14037.009 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=30.086 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2112.091 E(kin)=6508.424 temperature=501.138 | | Etotal =-8620.514 grad(E)=34.619 E(BOND)=2064.868 E(ANGL)=1526.760 | | E(DIHE)=972.423 E(IMPR)=144.416 E(VDW )=541.166 E(ELEC)=-13913.657 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=38.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.632 E(kin)=32.175 temperature=2.477 | | Etotal =61.632 grad(E)=0.259 E(BOND)=29.921 E(ANGL)=29.544 | | E(DIHE)=5.884 E(IMPR)=4.368 E(VDW )=52.231 E(ELEC)=113.184 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=5.371 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1850.981 E(kin)=6498.956 temperature=500.409 | | Etotal =-8349.937 grad(E)=34.941 E(BOND)=2102.709 E(ANGL)=1544.255 | | E(DIHE)=998.773 E(IMPR)=145.935 E(VDW )=702.980 E(ELEC)=-13890.269 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=40.319 | | 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 1350 steps ----------------------- | E(kin)+E(total)=333.271 E(kin)=46.959 temperature=3.616 | | Etotal =332.878 grad(E)=0.558 E(BOND)=62.519 E(ANGL)=44.307 | | E(DIHE)=57.724 E(IMPR)=8.002 E(VDW )=128.054 E(ELEC)=167.793 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=7.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2316.497 E(kin)=6486.896 temperature=499.480 | | Etotal =-8803.393 grad(E)=34.397 E(BOND)=2086.036 E(ANGL)=1523.896 | | E(DIHE)=967.068 E(IMPR)=152.105 E(VDW )=661.213 E(ELEC)=-14240.396 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=42.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2282.722 E(kin)=6508.411 temperature=501.137 | | Etotal =-8791.134 grad(E)=34.366 E(BOND)=2053.480 E(ANGL)=1494.126 | | E(DIHE)=966.204 E(IMPR)=142.633 E(VDW )=633.348 E(ELEC)=-14124.413 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=39.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.245 E(kin)=31.714 temperature=2.442 | | Etotal =39.642 grad(E)=0.227 E(BOND)=24.751 E(ANGL)=26.948 | | E(DIHE)=5.205 E(IMPR)=5.461 E(VDW )=36.837 E(ELEC)=63.625 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1866.400 E(kin)=6499.294 temperature=500.435 | | Etotal =-8365.694 grad(E)=34.921 E(BOND)=2100.951 E(ANGL)=1542.465 | | E(DIHE)=997.610 E(IMPR)=145.818 E(VDW )=700.493 E(ELEC)=-13898.631 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=40.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=337.012 E(kin)=46.534 temperature=3.583 | | Etotal =337.061 grad(E)=0.560 E(BOND)=62.245 E(ANGL)=44.782 | | E(DIHE)=57.013 E(IMPR)=7.949 E(VDW )=126.601 E(ELEC)=170.827 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=7.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2290.441 E(kin)=6516.901 temperature=501.791 | | Etotal =-8807.342 grad(E)=34.327 E(BOND)=2098.390 E(ANGL)=1468.788 | | E(DIHE)=981.005 E(IMPR)=132.767 E(VDW )=572.471 E(ELEC)=-14108.568 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=43.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2297.370 E(kin)=6491.138 temperature=499.807 | | Etotal =-8788.508 grad(E)=34.301 E(BOND)=2047.012 E(ANGL)=1488.284 | | E(DIHE)=972.466 E(IMPR)=139.505 E(VDW )=609.742 E(ELEC)=-14085.399 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=34.658 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.325 E(kin)=35.397 temperature=2.725 | | Etotal =42.365 grad(E)=0.249 E(BOND)=31.862 E(ANGL)=22.359 | | E(DIHE)=5.941 E(IMPR)=7.969 E(VDW )=27.001 E(ELEC)=44.476 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1881.261 E(kin)=6499.013 temperature=500.413 | | Etotal =-8380.274 grad(E)=34.899 E(BOND)=2099.091 E(ANGL)=1540.597 | | E(DIHE)=996.743 E(IMPR)=145.600 E(VDW )=697.364 E(ELEC)=-13905.072 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=40.080 | | 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 1450 steps ----------------------- | E(kin)+E(total)=340.397 E(kin)=46.219 temperature=3.559 | | Etotal =340.157 grad(E)=0.564 E(BOND)=62.231 E(ANGL)=45.291 | | E(DIHE)=56.220 E(IMPR)=8.033 E(VDW )=125.596 E(ELEC)=171.479 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=7.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2194.376 E(kin)=6531.007 temperature=502.877 | | Etotal =-8725.383 grad(E)=34.286 E(BOND)=2045.674 E(ANGL)=1508.736 | | E(DIHE)=967.255 E(IMPR)=144.336 E(VDW )=573.007 E(ELEC)=-14011.352 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=41.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.380 E(kin)=6482.110 temperature=499.112 | | Etotal =-8699.490 grad(E)=34.431 E(BOND)=2052.083 E(ANGL)=1498.898 | | E(DIHE)=983.014 E(IMPR)=150.884 E(VDW )=607.795 E(ELEC)=-14030.717 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=33.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.868 E(kin)=40.691 temperature=3.133 | | Etotal =55.758 grad(E)=0.214 E(BOND)=36.106 E(ANGL)=31.905 | | E(DIHE)=7.560 E(IMPR)=7.311 E(VDW )=19.284 E(ELEC)=46.940 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1892.465 E(kin)=6498.449 temperature=500.370 | | Etotal =-8390.914 grad(E)=34.884 E(BOND)=2097.524 E(ANGL)=1539.207 | | E(DIHE)=996.285 E(IMPR)=145.776 E(VDW )=694.378 E(ELEC)=-13909.260 | | E(HARM)=0.000 E(CDIH)=5.323 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 1500 steps ----------------------- | E(kin)+E(total)=340.193 E(kin)=46.145 temperature=3.553 | | Etotal =339.465 grad(E)=0.562 E(BOND)=62.115 E(ANGL)=45.529 | | E(DIHE)=55.347 E(IMPR)=8.066 E(VDW )=124.577 E(ELEC)=170.314 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=7.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2158.886 E(kin)=6406.478 temperature=493.288 | | Etotal =-8565.364 grad(E)=34.793 E(BOND)=2097.496 E(ANGL)=1493.037 | | E(DIHE)=995.909 E(IMPR)=141.351 E(VDW )=594.269 E(ELEC)=-13938.437 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=44.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.800 E(kin)=6486.909 temperature=499.482 | | Etotal =-8758.709 grad(E)=34.335 E(BOND)=2049.249 E(ANGL)=1488.382 | | E(DIHE)=979.211 E(IMPR)=138.294 E(VDW )=552.090 E(ELEC)=-14009.748 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=39.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.732 E(kin)=57.191 temperature=4.404 | | Etotal =86.550 grad(E)=0.312 E(BOND)=30.012 E(ANGL)=27.339 | | E(DIHE)=8.618 E(IMPR)=5.899 E(VDW )=19.664 E(ELEC)=49.954 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1904.702 E(kin)=6498.077 temperature=500.341 | | Etotal =-8402.779 grad(E)=34.866 E(BOND)=2095.967 E(ANGL)=1537.567 | | E(DIHE)=995.735 E(IMPR)=145.535 E(VDW )=689.788 E(ELEC)=-13912.501 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=39.849 | | 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 1550 steps ----------------------- | E(kin)+E(total)=341.474 E(kin)=46.587 temperature=3.587 | | Etotal =340.564 grad(E)=0.564 E(BOND)=61.932 E(ANGL)=45.943 | | E(DIHE)=54.553 E(IMPR)=8.113 E(VDW )=125.153 E(ELEC)=168.722 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=7.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2155.681 E(kin)=6581.981 temperature=506.802 | | Etotal =-8737.662 grad(E)=34.202 E(BOND)=2027.858 E(ANGL)=1439.555 | | E(DIHE)=1004.501 E(IMPR)=140.392 E(VDW )=547.460 E(ELEC)=-13943.078 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=42.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2144.439 E(kin)=6497.326 temperature=500.284 | | Etotal =-8641.764 grad(E)=34.482 E(BOND)=2055.703 E(ANGL)=1495.428 | | E(DIHE)=988.651 E(IMPR)=135.532 E(VDW )=504.637 E(ELEC)=-13866.808 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=41.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.164 E(kin)=38.379 temperature=2.955 | | Etotal =41.386 grad(E)=0.210 E(BOND)=37.951 E(ANGL)=33.485 | | E(DIHE)=5.287 E(IMPR)=4.188 E(VDW )=55.121 E(ELEC)=70.568 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1912.193 E(kin)=6498.054 temperature=500.340 | | Etotal =-8410.247 grad(E)=34.854 E(BOND)=2094.709 E(ANGL)=1536.250 | | E(DIHE)=995.513 E(IMPR)=145.222 E(VDW )=684.002 E(ELEC)=-13911.073 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=39.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=338.694 E(kin)=46.352 temperature=3.569 | | Etotal =337.849 grad(E)=0.560 E(BOND)=61.724 E(ANGL)=46.191 | | E(DIHE)=53.716 E(IMPR)=8.207 E(VDW )=127.697 E(ELEC)=166.722 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=7.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2231.272 E(kin)=6505.433 temperature=500.908 | | Etotal =-8736.705 grad(E)=34.364 E(BOND)=2093.267 E(ANGL)=1456.081 | | E(DIHE)=949.066 E(IMPR)=154.278 E(VDW )=677.480 E(ELEC)=-14110.272 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=34.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.524 E(kin)=6500.712 temperature=500.544 | | Etotal =-8701.236 grad(E)=34.433 E(BOND)=2064.407 E(ANGL)=1500.626 | | E(DIHE)=975.101 E(IMPR)=147.079 E(VDW )=630.696 E(ELEC)=-14060.127 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=35.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.111 E(kin)=40.678 temperature=3.132 | | Etotal =40.293 grad(E)=0.220 E(BOND)=33.044 E(ANGL)=37.698 | | E(DIHE)=13.988 E(IMPR)=4.697 E(VDW )=39.011 E(ELEC)=46.381 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=2.872 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1920.931 E(kin)=6498.134 temperature=500.346 | | Etotal =-8419.065 grad(E)=34.841 E(BOND)=2093.790 E(ANGL)=1535.171 | | E(DIHE)=994.895 E(IMPR)=145.278 E(VDW )=682.387 E(ELEC)=-13915.590 | | E(HARM)=0.000 E(CDIH)=5.242 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 1650 steps ----------------------- | E(kin)+E(total)=337.177 E(kin)=46.193 temperature=3.557 | | Etotal =336.483 grad(E)=0.558 E(BOND)=61.273 E(ANGL)=46.360 | | E(DIHE)=53.067 E(IMPR)=8.129 E(VDW )=126.262 E(ELEC)=166.349 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=7.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2148.871 E(kin)=6516.321 temperature=501.746 | | Etotal =-8665.192 grad(E)=34.553 E(BOND)=2031.757 E(ANGL)=1503.342 | | E(DIHE)=974.109 E(IMPR)=154.293 E(VDW )=547.879 E(ELEC)=-13921.354 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=38.879 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2171.822 E(kin)=6485.190 temperature=499.349 | | Etotal =-8657.012 grad(E)=34.444 E(BOND)=2062.990 E(ANGL)=1500.928 | | E(DIHE)=959.939 E(IMPR)=149.323 E(VDW )=655.157 E(ELEC)=-14028.886 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=38.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.080 E(kin)=47.336 temperature=3.645 | | Etotal =64.260 grad(E)=0.307 E(BOND)=37.985 E(ANGL)=27.146 | | E(DIHE)=8.357 E(IMPR)=6.220 E(VDW )=47.256 E(ELEC)=53.682 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1928.310 E(kin)=6497.753 temperature=500.316 | | Etotal =-8426.063 grad(E)=34.830 E(BOND)=2092.884 E(ANGL)=1534.164 | | E(DIHE)=993.867 E(IMPR)=145.397 E(VDW )=681.586 E(ELEC)=-13918.922 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=39.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=334.990 E(kin)=46.279 temperature=3.563 | | Etotal =334.108 grad(E)=0.556 E(BOND)=60.939 E(ANGL)=46.273 | | E(DIHE)=52.633 E(IMPR)=8.108 E(VDW )=124.740 E(ELEC)=165.255 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2270.603 E(kin)=6459.681 temperature=497.385 | | Etotal =-8730.284 grad(E)=34.324 E(BOND)=2088.437 E(ANGL)=1469.472 | | E(DIHE)=971.433 E(IMPR)=149.864 E(VDW )=590.209 E(ELEC)=-14044.124 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=36.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2184.711 E(kin)=6506.450 temperature=500.986 | | Etotal =-8691.161 grad(E)=34.404 E(BOND)=2061.364 E(ANGL)=1515.444 | | E(DIHE)=967.725 E(IMPR)=145.594 E(VDW )=547.607 E(ELEC)=-13972.460 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=38.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.540 E(kin)=38.490 temperature=2.964 | | Etotal =56.000 grad(E)=0.173 E(BOND)=30.879 E(ANGL)=24.170 | | E(DIHE)=11.180 E(IMPR)=3.528 E(VDW )=17.099 E(ELEC)=47.911 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1935.636 E(kin)=6498.002 temperature=500.336 | | Etotal =-8433.637 grad(E)=34.818 E(BOND)=2091.984 E(ANGL)=1533.629 | | E(DIHE)=993.120 E(IMPR)=145.403 E(VDW )=677.758 E(ELEC)=-13920.452 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=39.699 | | 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 1750 steps ----------------------- | E(kin)+E(total)=332.975 E(kin)=46.097 temperature=3.549 | | Etotal =332.384 grad(E)=0.553 E(BOND)=60.516 E(ANGL)=45.896 | | E(DIHE)=52.092 E(IMPR)=8.014 E(VDW )=124.988 E(ELEC)=163.322 | | E(HARM)=0.000 E(CDIH)=2.664 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 | ------------------------------------------------------------------------------- NBONDS: found 479843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2162.883 E(kin)=6542.429 temperature=503.756 | | Etotal =-8705.311 grad(E)=34.471 E(BOND)=2084.090 E(ANGL)=1519.476 | | E(DIHE)=948.926 E(IMPR)=141.632 E(VDW )=574.218 E(ELEC)=-14022.189 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=43.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.635 E(kin)=6483.378 temperature=499.210 | | Etotal =-8691.012 grad(E)=34.421 E(BOND)=2054.078 E(ANGL)=1505.375 | | E(DIHE)=951.635 E(IMPR)=147.642 E(VDW )=563.069 E(ELEC)=-13956.581 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=38.738 | | 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)=35.586 E(kin)=46.119 temperature=3.551 | | Etotal =53.476 grad(E)=0.284 E(BOND)=43.202 E(ANGL)=27.386 | | E(DIHE)=9.326 E(IMPR)=3.620 E(VDW )=20.002 E(ELEC)=33.564 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1943.191 E(kin)=6497.596 temperature=500.304 | | Etotal =-8440.787 grad(E)=34.807 E(BOND)=2090.931 E(ANGL)=1532.844 | | E(DIHE)=991.967 E(IMPR)=145.465 E(VDW )=674.572 E(ELEC)=-13921.456 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=39.672 | | 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 1800 steps ----------------------- | E(kin)+E(total)=331.400 E(kin)=46.160 temperature=3.554 | | Etotal =330.573 grad(E)=0.552 E(BOND)=60.425 E(ANGL)=45.720 | | E(DIHE)=51.838 E(IMPR)=7.933 E(VDW )=124.717 E(ELEC)=161.244 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=7.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2222.894 E(kin)=6526.883 temperature=502.559 | | Etotal =-8749.777 grad(E)=34.142 E(BOND)=2036.405 E(ANGL)=1466.006 | | E(DIHE)=983.451 E(IMPR)=153.230 E(VDW )=598.970 E(ELEC)=-14035.428 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=43.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.790 E(kin)=6499.313 temperature=500.437 | | Etotal =-8706.103 grad(E)=34.420 E(BOND)=2059.942 E(ANGL)=1503.181 | | E(DIHE)=964.756 E(IMPR)=149.534 E(VDW )=627.168 E(ELEC)=-14052.471 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=36.177 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.219 E(kin)=44.918 temperature=3.459 | | Etotal =43.535 grad(E)=0.214 E(BOND)=42.251 E(ANGL)=26.808 | | E(DIHE)=12.385 E(IMPR)=5.929 E(VDW )=25.585 E(ELEC)=30.920 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1950.315 E(kin)=6497.642 temperature=500.308 | | Etotal =-8447.957 grad(E)=34.796 E(BOND)=2090.093 E(ANGL)=1532.042 | | E(DIHE)=991.232 E(IMPR)=145.575 E(VDW )=673.291 E(ELEC)=-13924.997 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=39.578 | | 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 1850 steps ----------------------- | E(kin)+E(total)=329.686 E(kin)=46.128 temperature=3.552 | | Etotal =328.979 grad(E)=0.549 E(BOND)=60.216 E(ANGL)=45.568 | | E(DIHE)=51.363 E(IMPR)=7.913 E(VDW )=123.332 E(ELEC)=160.544 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2235.002 E(kin)=6527.823 temperature=502.632 | | Etotal =-8762.825 grad(E)=33.879 E(BOND)=2004.927 E(ANGL)=1481.336 | | E(DIHE)=963.094 E(IMPR)=148.510 E(VDW )=545.625 E(ELEC)=-13942.670 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=34.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.810 E(kin)=6495.131 temperature=500.115 | | Etotal =-8703.941 grad(E)=34.343 E(BOND)=2043.898 E(ANGL)=1503.501 | | E(DIHE)=975.435 E(IMPR)=149.604 E(VDW )=544.182 E(ELEC)=-13963.754 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=39.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.207 E(kin)=45.465 temperature=3.501 | | Etotal =51.130 grad(E)=0.218 E(BOND)=36.473 E(ANGL)=28.681 | | E(DIHE)=7.589 E(IMPR)=6.336 E(VDW )=24.093 E(ELEC)=51.838 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1957.118 E(kin)=6497.576 temperature=500.303 | | Etotal =-8454.694 grad(E)=34.784 E(BOND)=2088.878 E(ANGL)=1531.291 | | E(DIHE)=990.816 E(IMPR)=145.681 E(VDW )=669.893 E(ELEC)=-13926.017 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=39.568 | | 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 1900 steps ----------------------- | E(kin)+E(total)=327.974 E(kin)=46.113 temperature=3.551 | | Etotal =327.303 grad(E)=0.548 E(BOND)=60.168 E(ANGL)=45.434 | | E(DIHE)=50.760 E(IMPR)=7.902 E(VDW )=123.503 E(ELEC)=158.761 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=7.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2183.140 E(kin)=6498.602 temperature=500.382 | | Etotal =-8681.743 grad(E)=34.038 E(BOND)=2059.581 E(ANGL)=1531.809 | | E(DIHE)=985.759 E(IMPR)=143.606 E(VDW )=679.933 E(ELEC)=-14118.287 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=30.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2179.719 E(kin)=6486.252 temperature=499.431 | | Etotal =-8665.971 grad(E)=34.398 E(BOND)=2056.788 E(ANGL)=1490.289 | | E(DIHE)=976.653 E(IMPR)=144.975 E(VDW )=593.808 E(ELEC)=-13975.113 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=41.201 | | 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)=34.984 E(kin)=55.739 temperature=4.292 | | Etotal =59.569 grad(E)=0.333 E(BOND)=45.150 E(ANGL)=24.653 | | E(DIHE)=10.020 E(IMPR)=2.647 E(VDW )=53.692 E(ELEC)=84.496 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1962.826 E(kin)=6497.286 temperature=500.280 | | Etotal =-8460.111 grad(E)=34.774 E(BOND)=2088.055 E(ANGL)=1530.240 | | E(DIHE)=990.453 E(IMPR)=145.663 E(VDW )=667.943 E(ELEC)=-13927.275 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=39.610 | | 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 1950 steps ----------------------- | E(kin)+E(total)=325.697 E(kin)=46.419 temperature=3.574 | | Etotal =324.941 grad(E)=0.547 E(BOND)=60.045 E(ANGL)=45.486 | | E(DIHE)=50.181 E(IMPR)=7.812 E(VDW )=122.802 E(ELEC)=157.487 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=7.027 | | 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 478491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2267.333 E(kin)=6511.543 temperature=501.378 | | Etotal =-8778.876 grad(E)=34.225 E(BOND)=2023.571 E(ANGL)=1534.319 | | E(DIHE)=957.046 E(IMPR)=126.557 E(VDW )=686.898 E(ELEC)=-14137.793 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=24.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.827 E(kin)=6506.134 temperature=500.962 | | Etotal =-8731.962 grad(E)=34.340 E(BOND)=2055.225 E(ANGL)=1512.886 | | E(DIHE)=967.424 E(IMPR)=142.000 E(VDW )=673.966 E(ELEC)=-14123.121 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=34.542 | | 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)=38.797 E(kin)=34.418 temperature=2.650 | | Etotal =48.917 grad(E)=0.220 E(BOND)=32.421 E(ANGL)=24.913 | | E(DIHE)=8.719 E(IMPR)=9.397 E(VDW )=20.638 E(ELEC)=20.231 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1969.401 E(kin)=6497.507 temperature=500.297 | | Etotal =-8466.907 grad(E)=34.763 E(BOND)=2087.234 E(ANGL)=1529.806 | | E(DIHE)=989.877 E(IMPR)=145.571 E(VDW )=668.093 E(ELEC)=-13932.172 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=39.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=324.268 E(kin)=46.178 temperature=3.556 | | Etotal =323.741 grad(E)=0.545 E(BOND)=59.731 E(ANGL)=45.167 | | E(DIHE)=49.699 E(IMPR)=7.877 E(VDW )=121.305 E(ELEC)=158.516 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=7.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4357 SELRPN: 0 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.03841 0.06348 -0.03820 ang. mom. [amu A/ps] : 54650.63601 -17346.43165 155251.43739 kin. ener. [Kcal/mol] : 1.81303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 9130 exclusions, 2702 interactions(1-4) and 6428 GB exclusions NBONDS: found 478268 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)=-1543.992 E(kin)=6537.770 temperature=503.398 | | Etotal =-8081.762 grad(E)=33.828 E(BOND)=1994.361 E(ANGL)=1571.989 | | E(DIHE)=1595.076 E(IMPR)=177.180 E(VDW )=686.898 E(ELEC)=-14137.793 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=24.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1526.538 E(kin)=6525.162 temperature=502.427 | | Etotal =-8051.700 grad(E)=34.222 E(BOND)=1990.816 E(ANGL)=1545.652 | | E(DIHE)=1520.530 E(IMPR)=183.570 E(VDW )=675.109 E(ELEC)=-14010.951 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=37.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.042 E(kin)=6491.366 temperature=499.825 | | Etotal =-8039.408 grad(E)=34.918 E(BOND)=2049.129 E(ANGL)=1567.234 | | E(DIHE)=1548.883 E(IMPR)=181.263 E(VDW )=701.103 E(ELEC)=-14128.370 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=37.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.322 E(kin)=52.541 temperature=4.046 | | Etotal =58.545 grad(E)=0.571 E(BOND)=30.862 E(ANGL)=41.870 | | E(DIHE)=15.397 E(IMPR)=7.185 E(VDW )=25.306 E(ELEC)=38.981 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1489.382 E(kin)=6512.625 temperature=501.462 | | Etotal =-8002.007 grad(E)=34.472 E(BOND)=2028.671 E(ANGL)=1548.228 | | E(DIHE)=1507.745 E(IMPR)=170.438 E(VDW )=582.172 E(ELEC)=-13883.835 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=40.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1539.924 E(kin)=6489.730 temperature=499.699 | | Etotal =-8029.654 grad(E)=34.947 E(BOND)=2044.513 E(ANGL)=1548.220 | | E(DIHE)=1517.070 E(IMPR)=175.839 E(VDW )=621.113 E(ELEC)=-13984.613 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=43.177 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.629 E(kin)=47.639 temperature=3.668 | | Etotal =57.531 grad(E)=0.431 E(BOND)=34.981 E(ANGL)=38.242 | | E(DIHE)=6.226 E(IMPR)=4.649 E(VDW )=24.383 E(ELEC)=38.048 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=7.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1543.983 E(kin)=6490.548 temperature=499.762 | | Etotal =-8034.531 grad(E)=34.932 E(BOND)=2046.821 E(ANGL)=1557.727 | | E(DIHE)=1532.977 E(IMPR)=178.551 E(VDW )=661.108 E(ELEC)=-14056.492 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=40.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=22.705 E(kin)=50.156 temperature=3.862 | | Etotal =58.245 grad(E)=0.506 E(BOND)=33.066 E(ANGL)=41.209 | | E(DIHE)=19.772 E(IMPR)=6.631 E(VDW )=47.086 E(ELEC)=81.548 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=7.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1562.268 E(kin)=6578.244 temperature=506.514 | | Etotal =-8140.512 grad(E)=34.548 E(BOND)=2014.186 E(ANGL)=1455.608 | | E(DIHE)=1508.826 E(IMPR)=167.518 E(VDW )=612.669 E(ELEC)=-13955.340 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=55.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1496.350 E(kin)=6505.129 temperature=500.884 | | Etotal =-8001.480 grad(E)=35.046 E(BOND)=2053.350 E(ANGL)=1559.049 | | E(DIHE)=1501.314 E(IMPR)=176.563 E(VDW )=583.039 E(ELEC)=-13926.646 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=45.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.948 E(kin)=50.127 temperature=3.860 | | Etotal =59.921 grad(E)=0.429 E(BOND)=37.706 E(ANGL)=36.065 | | E(DIHE)=9.495 E(IMPR)=6.392 E(VDW )=22.015 E(ELEC)=36.361 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=6.418 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1528.106 E(kin)=6495.408 temperature=500.136 | | Etotal =-8023.514 grad(E)=34.970 E(BOND)=2048.997 E(ANGL)=1558.168 | | E(DIHE)=1522.422 E(IMPR)=177.888 E(VDW )=635.085 E(ELEC)=-14013.210 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=41.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=31.756 E(kin)=50.615 temperature=3.897 | | Etotal =60.838 grad(E)=0.485 E(BOND)=34.818 E(ANGL)=39.573 | | E(DIHE)=22.659 E(IMPR)=6.619 E(VDW )=54.717 E(ELEC)=92.848 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1472.544 E(kin)=6530.806 temperature=502.861 | | Etotal =-8003.350 grad(E)=34.752 E(BOND)=1995.601 E(ANGL)=1554.560 | | E(DIHE)=1503.836 E(IMPR)=156.221 E(VDW )=554.543 E(ELEC)=-13834.651 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=57.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1560.704 E(kin)=6481.615 temperature=499.074 | | Etotal =-8042.319 grad(E)=34.939 E(BOND)=2036.980 E(ANGL)=1546.473 | | E(DIHE)=1496.241 E(IMPR)=164.750 E(VDW )=591.720 E(ELEC)=-13936.203 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=52.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.056 E(kin)=48.398 temperature=3.727 | | Etotal =61.799 grad(E)=0.336 E(BOND)=26.224 E(ANGL)=44.673 | | E(DIHE)=9.653 E(IMPR)=8.727 E(VDW )=38.555 E(ELEC)=47.651 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1536.255 E(kin)=6491.960 temperature=499.870 | | Etotal =-8028.215 grad(E)=34.963 E(BOND)=2045.993 E(ANGL)=1555.244 | | E(DIHE)=1515.877 E(IMPR)=174.604 E(VDW )=624.244 E(ELEC)=-13993.958 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=44.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=34.372 E(kin)=50.425 temperature=3.883 | | Etotal =61.620 grad(E)=0.452 E(BOND)=33.290 E(ANGL)=41.220 | | E(DIHE)=23.171 E(IMPR)=9.179 E(VDW )=54.495 E(ELEC)=90.250 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=7.987 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.02074 0.00851 -0.02795 ang. mom. [amu A/ps] :-314023.30918 427192.17637-160165.24442 kin. ener. [Kcal/mol] : 0.33422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-1700.430 E(kin)=6229.737 temperature=479.680 | | Etotal =-7930.167 grad(E)=34.388 E(BOND)=1968.266 E(ANGL)=1592.589 | | E(DIHE)=1503.836 E(IMPR)=218.709 E(VDW )=554.543 E(ELEC)=-13834.651 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=57.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2163.467 E(kin)=6159.745 temperature=474.290 | | Etotal =-8323.212 grad(E)=33.544 E(BOND)=1905.726 E(ANGL)=1503.840 | | E(DIHE)=1520.043 E(IMPR)=183.828 E(VDW )=598.444 E(ELEC)=-14087.009 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=49.879 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2009.641 E(kin)=6223.451 temperature=479.196 | | Etotal =-8233.092 grad(E)=34.118 E(BOND)=1939.431 E(ANGL)=1512.806 | | E(DIHE)=1503.927 E(IMPR)=196.602 E(VDW )=543.459 E(ELEC)=-13985.476 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=50.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.486 E(kin)=53.830 temperature=4.145 | | Etotal =121.890 grad(E)=0.378 E(BOND)=45.232 E(ANGL)=44.761 | | E(DIHE)=8.806 E(IMPR)=11.553 E(VDW )=25.233 E(ELEC)=72.499 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2162.505 E(kin)=6190.234 temperature=476.638 | | Etotal =-8352.739 grad(E)=34.070 E(BOND)=1935.987 E(ANGL)=1478.842 | | E(DIHE)=1512.653 E(IMPR)=182.843 E(VDW )=589.989 E(ELEC)=-14112.596 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=51.994 | | 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)=-2086.804 E(kin)=6170.931 temperature=475.152 | | Etotal =-8257.735 grad(E)=34.023 E(BOND)=1939.068 E(ANGL)=1501.040 | | E(DIHE)=1515.108 E(IMPR)=191.292 E(VDW )=562.342 E(ELEC)=-14017.477 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=45.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.275 E(kin)=51.992 temperature=4.003 | | Etotal =69.952 grad(E)=0.356 E(BOND)=39.872 E(ANGL)=31.597 | | E(DIHE)=9.929 E(IMPR)=4.242 E(VDW )=35.173 E(ELEC)=66.152 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=4.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2048.222 E(kin)=6197.191 temperature=477.174 | | Etotal =-8245.414 grad(E)=34.070 E(BOND)=1939.249 E(ANGL)=1506.923 | | E(DIHE)=1509.518 E(IMPR)=193.947 E(VDW )=552.901 E(ELEC)=-14001.476 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=47.711 | | 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)=116.952 E(kin)=59.076 temperature=4.549 | | Etotal =100.135 grad(E)=0.371 E(BOND)=42.637 E(ANGL)=39.186 | | E(DIHE)=10.923 E(IMPR)=9.099 E(VDW )=32.032 E(ELEC)=71.219 | | E(HARM)=0.000 E(CDIH)=2.891 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 | ------------------------------------------------------------------------------- NBONDS: found 478600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2189.496 E(kin)=6256.553 temperature=481.744 | | Etotal =-8446.048 grad(E)=33.604 E(BOND)=1870.311 E(ANGL)=1442.146 | | E(DIHE)=1495.857 E(IMPR)=200.548 E(VDW )=658.131 E(ELEC)=-14178.020 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=55.649 | | 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)=-2174.088 E(kin)=6173.054 temperature=475.315 | | Etotal =-8347.142 grad(E)=33.882 E(BOND)=1923.828 E(ANGL)=1472.752 | | E(DIHE)=1506.549 E(IMPR)=188.937 E(VDW )=619.514 E(ELEC)=-14109.778 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=44.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.655 E(kin)=46.931 temperature=3.614 | | Etotal =48.764 grad(E)=0.266 E(BOND)=37.780 E(ANGL)=30.066 | | E(DIHE)=10.937 E(IMPR)=6.279 E(VDW )=23.315 E(ELEC)=52.636 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=3.977 | | 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)=-2090.178 E(kin)=6189.145 temperature=476.554 | | Etotal =-8279.323 grad(E)=34.007 E(BOND)=1934.109 E(ANGL)=1495.533 | | E(DIHE)=1508.528 E(IMPR)=192.277 E(VDW )=575.105 E(ELEC)=-14037.577 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=46.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.117 E(kin)=56.483 temperature=4.349 | | Etotal =98.879 grad(E)=0.351 E(BOND)=41.720 E(ANGL)=39.806 | | E(DIHE)=11.017 E(IMPR)=8.597 E(VDW )=43.027 E(ELEC)=83.135 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=4.829 | | 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 479104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2230.461 E(kin)=6165.670 temperature=474.747 | | Etotal =-8396.131 grad(E)=33.706 E(BOND)=1921.127 E(ANGL)=1478.210 | | E(DIHE)=1497.087 E(IMPR)=201.510 E(VDW )=641.274 E(ELEC)=-14188.103 | | E(HARM)=0.000 E(CDIH)=5.028 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2204.814 E(kin)=6173.081 temperature=475.317 | | Etotal =-8377.895 grad(E)=33.853 E(BOND)=1922.738 E(ANGL)=1499.739 | | E(DIHE)=1501.811 E(IMPR)=192.098 E(VDW )=679.359 E(ELEC)=-14229.701 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=49.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.902 E(kin)=40.669 temperature=3.131 | | Etotal =44.102 grad(E)=0.236 E(BOND)=37.381 E(ANGL)=27.855 | | E(DIHE)=4.302 E(IMPR)=10.463 E(VDW )=19.307 E(ELEC)=26.615 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=4.709 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2118.837 E(kin)=6185.129 temperature=476.245 | | Etotal =-8303.966 grad(E)=33.969 E(BOND)=1931.266 E(ANGL)=1496.584 | | E(DIHE)=1506.849 E(IMPR)=192.232 E(VDW )=601.169 E(ELEC)=-14085.608 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=47.449 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.365 E(kin)=53.429 temperature=4.114 | | Etotal =98.188 grad(E)=0.333 E(BOND)=40.975 E(ANGL)=37.225 | | E(DIHE)=10.204 E(IMPR)=9.100 E(VDW )=59.326 E(ELEC)=110.822 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.00545 0.05954 -0.03328 ang. mom. [amu A/ps] : 38774.19503 -48563.05914-299195.35291 kin. ener. [Kcal/mol] : 1.21889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-2606.118 E(kin)=5700.623 temperature=438.939 | | Etotal =-8306.741 grad(E)=33.372 E(BOND)=1892.956 E(ANGL)=1515.166 | | E(DIHE)=1497.087 E(IMPR)=282.114 E(VDW )=641.274 E(ELEC)=-14188.103 | | E(HARM)=0.000 E(CDIH)=5.028 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 | ------------------------------------------------------------------------------- NBONDS: found 479345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2821.995 E(kin)=5884.660 temperature=453.109 | | Etotal =-8706.655 grad(E)=33.049 E(BOND)=1809.575 E(ANGL)=1408.446 | | E(DIHE)=1507.017 E(IMPR)=238.394 E(VDW )=676.117 E(ELEC)=-14397.707 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=49.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.604 E(kin)=5875.225 temperature=452.383 | | Etotal =-8591.829 grad(E)=32.988 E(BOND)=1872.957 E(ANGL)=1416.939 | | E(DIHE)=1501.408 E(IMPR)=235.827 E(VDW )=648.097 E(ELEC)=-14316.372 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=44.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.775 E(kin)=40.445 temperature=3.114 | | Etotal =93.461 grad(E)=0.273 E(BOND)=40.124 E(ANGL)=31.930 | | E(DIHE)=8.010 E(IMPR)=15.664 E(VDW )=19.407 E(ELEC)=70.694 | | E(HARM)=0.000 E(CDIH)=1.893 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 | ------------------------------------------------------------------------------- NBONDS: found 478870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2893.080 E(kin)=5850.564 temperature=450.484 | | Etotal =-8743.644 grad(E)=32.858 E(BOND)=1825.022 E(ANGL)=1394.039 | | E(DIHE)=1514.271 E(IMPR)=215.269 E(VDW )=676.983 E(ELEC)=-14407.798 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=36.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2849.102 E(kin)=5852.218 temperature=450.611 | | Etotal =-8701.320 grad(E)=32.826 E(BOND)=1871.461 E(ANGL)=1406.130 | | E(DIHE)=1507.739 E(IMPR)=213.014 E(VDW )=691.232 E(ELEC)=-14438.896 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=42.851 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.897 E(kin)=34.524 temperature=2.658 | | Etotal =46.297 grad(E)=0.194 E(BOND)=32.677 E(ANGL)=26.098 | | E(DIHE)=5.248 E(IMPR)=12.350 E(VDW )=18.803 E(ELEC)=31.816 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=5.258 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2782.853 E(kin)=5863.722 temperature=451.497 | | Etotal =-8646.575 grad(E)=32.907 E(BOND)=1872.209 E(ANGL)=1411.534 | | E(DIHE)=1504.573 E(IMPR)=224.421 E(VDW )=669.664 E(ELEC)=-14377.634 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=43.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.157 E(kin)=39.322 temperature=3.028 | | Etotal =91.849 grad(E)=0.251 E(BOND)=36.598 E(ANGL)=29.657 | | E(DIHE)=7.475 E(IMPR)=18.140 E(VDW )=28.814 E(ELEC)=82.207 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=5.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2970.090 E(kin)=5869.728 temperature=451.959 | | Etotal =-8839.817 grad(E)=32.633 E(BOND)=1814.867 E(ANGL)=1361.587 | | E(DIHE)=1506.839 E(IMPR)=200.979 E(VDW )=714.980 E(ELEC)=-14500.114 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=59.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2955.794 E(kin)=5854.037 temperature=450.751 | | Etotal =-8809.831 grad(E)=32.661 E(BOND)=1860.616 E(ANGL)=1388.542 | | E(DIHE)=1499.719 E(IMPR)=210.723 E(VDW )=703.001 E(ELEC)=-14519.974 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=42.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.009 E(kin)=34.597 temperature=2.664 | | Etotal =45.624 grad(E)=0.301 E(BOND)=30.940 E(ANGL)=28.428 | | E(DIHE)=5.885 E(IMPR)=6.248 E(VDW )=20.350 E(ELEC)=42.479 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=6.733 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2840.500 E(kin)=5860.494 temperature=451.248 | | Etotal =-8700.994 grad(E)=32.825 E(BOND)=1868.344 E(ANGL)=1403.870 | | E(DIHE)=1502.955 E(IMPR)=219.855 E(VDW )=680.777 E(ELEC)=-14425.081 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=43.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.969 E(kin)=38.087 temperature=2.933 | | Etotal =110.638 grad(E)=0.292 E(BOND)=35.241 E(ANGL)=31.196 | | E(DIHE)=7.350 E(IMPR)=16.555 E(VDW )=30.635 E(ELEC)=98.026 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3095.907 E(kin)=5876.075 temperature=452.448 | | Etotal =-8971.981 grad(E)=32.279 E(BOND)=1795.328 E(ANGL)=1321.343 | | E(DIHE)=1480.074 E(IMPR)=202.024 E(VDW )=613.505 E(ELEC)=-14432.104 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=43.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3010.480 E(kin)=5859.463 temperature=451.169 | | Etotal =-8869.944 grad(E)=32.579 E(BOND)=1847.707 E(ANGL)=1370.952 | | E(DIHE)=1492.873 E(IMPR)=208.215 E(VDW )=671.824 E(ELEC)=-14512.561 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=46.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.677 E(kin)=39.914 temperature=3.073 | | Etotal =72.562 grad(E)=0.430 E(BOND)=36.645 E(ANGL)=25.571 | | E(DIHE)=12.985 E(IMPR)=4.769 E(VDW )=26.068 E(ELEC)=34.469 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=5.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2882.995 E(kin)=5860.236 temperature=451.229 | | Etotal =-8743.231 grad(E)=32.764 E(BOND)=1863.185 E(ANGL)=1395.640 | | E(DIHE)=1500.435 E(IMPR)=216.945 E(VDW )=678.538 E(ELEC)=-14446.951 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=44.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.909 E(kin)=38.554 temperature=2.969 | | Etotal =125.893 grad(E)=0.349 E(BOND)=36.702 E(ANGL)=33.114 | | E(DIHE)=10.086 E(IMPR)=15.383 E(VDW )=29.813 E(ELEC)=94.545 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=5.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.00691 0.04561 -0.01105 ang. mom. [amu A/ps] : 43816.34713 -51221.75588 -22000.49064 kin. ener. [Kcal/mol] : 0.58582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-3320.870 E(kin)=5561.641 temperature=428.237 | | Etotal =-8882.512 grad(E)=32.034 E(BOND)=1771.203 E(ANGL)=1354.128 | | E(DIHE)=1480.074 E(IMPR)=282.834 E(VDW )=613.505 E(ELEC)=-14432.104 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=43.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3459.729 E(kin)=5552.730 temperature=427.551 | | Etotal =-9012.459 grad(E)=32.160 E(BOND)=1812.341 E(ANGL)=1287.976 | | E(DIHE)=1502.458 E(IMPR)=204.743 E(VDW )=636.459 E(ELEC)=-14510.176 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=50.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3377.536 E(kin)=5537.123 temperature=426.349 | | Etotal =-8914.659 grad(E)=32.356 E(BOND)=1816.587 E(ANGL)=1346.559 | | E(DIHE)=1492.838 E(IMPR)=227.405 E(VDW )=667.367 E(ELEC)=-14521.059 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=51.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.788 E(kin)=35.391 temperature=2.725 | | Etotal =54.080 grad(E)=0.276 E(BOND)=37.340 E(ANGL)=35.345 | | E(DIHE)=8.884 E(IMPR)=20.044 E(VDW )=23.660 E(ELEC)=29.971 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=7.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3547.499 E(kin)=5499.798 temperature=423.475 | | Etotal =-9047.297 grad(E)=32.314 E(BOND)=1817.776 E(ANGL)=1316.133 | | E(DIHE)=1501.011 E(IMPR)=192.035 E(VDW )=717.557 E(ELEC)=-14642.043 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=44.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.916 E(kin)=5529.740 temperature=425.781 | | Etotal =-9058.656 grad(E)=32.113 E(BOND)=1800.305 E(ANGL)=1318.864 | | E(DIHE)=1495.922 E(IMPR)=219.866 E(VDW )=656.961 E(ELEC)=-14596.426 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=40.834 | | 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)=23.787 E(kin)=36.508 temperature=2.811 | | Etotal =35.259 grad(E)=0.283 E(BOND)=31.368 E(ANGL)=24.459 | | E(DIHE)=7.516 E(IMPR)=13.197 E(VDW )=34.565 E(ELEC)=38.791 | | E(HARM)=0.000 E(CDIH)=2.999 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3453.226 E(kin)=5533.431 temperature=426.065 | | Etotal =-8986.658 grad(E)=32.235 E(BOND)=1808.446 E(ANGL)=1332.711 | | E(DIHE)=1494.380 E(IMPR)=223.636 E(VDW )=662.164 E(ELEC)=-14558.742 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=45.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=81.784 E(kin)=36.143 temperature=2.783 | | Etotal =85.251 grad(E)=0.305 E(BOND)=35.431 E(ANGL)=33.399 | | E(DIHE)=8.372 E(IMPR)=17.383 E(VDW )=30.072 E(ELEC)=51.201 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=8.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3646.069 E(kin)=5587.146 temperature=430.201 | | Etotal =-9233.215 grad(E)=32.048 E(BOND)=1749.236 E(ANGL)=1351.020 | | E(DIHE)=1489.325 E(IMPR)=223.016 E(VDW )=700.984 E(ELEC)=-14800.176 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=46.240 | | 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)=-3559.985 E(kin)=5533.974 temperature=426.107 | | Etotal =-9093.959 grad(E)=32.065 E(BOND)=1796.946 E(ANGL)=1340.490 | | E(DIHE)=1508.942 E(IMPR)=201.173 E(VDW )=762.062 E(ELEC)=-14751.464 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=43.790 | | 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)=30.243 E(kin)=45.538 temperature=3.506 | | Etotal =62.227 grad(E)=0.306 E(BOND)=33.389 E(ANGL)=19.601 | | E(DIHE)=9.681 E(IMPR)=11.200 E(VDW )=42.155 E(ELEC)=53.003 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=6.842 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3488.813 E(kin)=5533.612 temperature=426.079 | | Etotal =-9022.425 grad(E)=32.178 E(BOND)=1804.613 E(ANGL)=1335.304 | | E(DIHE)=1499.234 E(IMPR)=216.148 E(VDW )=695.463 E(ELEC)=-14622.983 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=45.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.421 E(kin)=39.525 temperature=3.043 | | Etotal =93.244 grad(E)=0.316 E(BOND)=35.184 E(ANGL)=29.752 | | E(DIHE)=11.184 E(IMPR)=18.852 E(VDW )=58.420 E(ELEC)=104.584 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=8.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3693.550 E(kin)=5484.924 temperature=422.330 | | Etotal =-9178.474 grad(E)=32.123 E(BOND)=1787.372 E(ANGL)=1376.110 | | E(DIHE)=1482.156 E(IMPR)=205.304 E(VDW )=778.193 E(ELEC)=-14855.301 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=45.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3712.220 E(kin)=5523.613 temperature=425.309 | | Etotal =-9235.833 grad(E)=31.785 E(BOND)=1778.258 E(ANGL)=1315.235 | | E(DIHE)=1490.204 E(IMPR)=208.973 E(VDW )=723.674 E(ELEC)=-14803.281 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=47.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.171 E(kin)=39.530 temperature=3.044 | | Etotal =40.322 grad(E)=0.322 E(BOND)=40.900 E(ANGL)=24.892 | | E(DIHE)=5.459 E(IMPR)=8.815 E(VDW )=28.403 E(ELEC)=28.912 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=2.832 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3544.665 E(kin)=5531.112 temperature=425.887 | | Etotal =-9075.777 grad(E)=32.080 E(BOND)=1798.024 E(ANGL)=1330.287 | | E(DIHE)=1496.976 E(IMPR)=214.354 E(VDW )=702.516 E(ELEC)=-14668.057 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=45.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.241 E(kin)=39.763 temperature=3.062 | | Etotal =124.365 grad(E)=0.360 E(BOND)=38.430 E(ANGL)=29.905 | | E(DIHE)=10.796 E(IMPR)=17.194 E(VDW )=53.950 E(ELEC)=120.447 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=7.137 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.06765 0.05806 -0.01968 ang. mom. [amu A/ps] :-204562.84778 201894.71137 163497.32427 kin. ener. [Kcal/mol] : 2.16986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-3897.457 E(kin)=5188.728 temperature=399.524 | | Etotal =-9086.185 grad(E)=31.962 E(BOND)=1765.750 E(ANGL)=1407.898 | | E(DIHE)=1482.156 E(IMPR)=287.426 E(VDW )=778.193 E(ELEC)=-14855.301 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=45.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4345.638 E(kin)=5208.407 temperature=401.039 | | Etotal =-9554.045 grad(E)=30.731 E(BOND)=1646.375 E(ANGL)=1297.848 | | E(DIHE)=1494.636 E(IMPR)=217.106 E(VDW )=771.510 E(ELEC)=-15044.543 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=59.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4160.260 E(kin)=5250.312 temperature=404.266 | | Etotal =-9410.573 grad(E)=30.848 E(BOND)=1699.952 E(ANGL)=1287.249 | | E(DIHE)=1504.112 E(IMPR)=236.459 E(VDW )=771.212 E(ELEC)=-14964.693 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=52.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.614 E(kin)=45.300 temperature=3.488 | | Etotal =126.236 grad(E)=0.458 E(BOND)=35.186 E(ANGL)=44.873 | | E(DIHE)=9.288 E(IMPR)=18.838 E(VDW )=31.750 E(ELEC)=45.120 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=5.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4326.386 E(kin)=5193.720 temperature=399.908 | | Etotal =-9520.106 grad(E)=30.680 E(BOND)=1700.579 E(ANGL)=1250.618 | | E(DIHE)=1497.461 E(IMPR)=221.625 E(VDW )=741.129 E(ELEC)=-14986.584 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=50.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4337.310 E(kin)=5192.256 temperature=399.795 | | Etotal =-9529.566 grad(E)=30.600 E(BOND)=1677.903 E(ANGL)=1262.767 | | E(DIHE)=1510.489 E(IMPR)=214.844 E(VDW )=799.442 E(ELEC)=-15046.343 | | E(HARM)=0.000 E(CDIH)=3.729 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.780 E(kin)=37.781 temperature=2.909 | | Etotal =40.210 grad(E)=0.406 E(BOND)=24.886 E(ANGL)=33.317 | | E(DIHE)=12.470 E(IMPR)=6.602 E(VDW )=37.420 E(ELEC)=57.587 | | E(HARM)=0.000 E(CDIH)=1.996 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4248.785 E(kin)=5221.284 temperature=402.030 | | Etotal =-9470.069 grad(E)=30.724 E(BOND)=1688.928 E(ANGL)=1275.008 | | E(DIHE)=1507.301 E(IMPR)=225.651 E(VDW )=785.327 E(ELEC)=-15005.518 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=49.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.353 E(kin)=50.817 temperature=3.913 | | Etotal =110.977 grad(E)=0.450 E(BOND)=32.407 E(ANGL)=41.372 | | E(DIHE)=11.448 E(IMPR)=17.777 E(VDW )=37.462 E(ELEC)=65.899 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=6.322 | | 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 485919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4352.640 E(kin)=5260.735 temperature=405.068 | | Etotal =-9613.375 grad(E)=30.147 E(BOND)=1662.521 E(ANGL)=1226.503 | | E(DIHE)=1502.301 E(IMPR)=217.887 E(VDW )=687.865 E(ELEC)=-14963.627 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=45.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4336.609 E(kin)=5198.356 temperature=400.265 | | Etotal =-9534.965 grad(E)=30.648 E(BOND)=1678.994 E(ANGL)=1245.349 | | E(DIHE)=1496.732 E(IMPR)=232.210 E(VDW )=731.970 E(ELEC)=-14972.007 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=48.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.219 E(kin)=41.429 temperature=3.190 | | Etotal =45.039 grad(E)=0.439 E(BOND)=26.473 E(ANGL)=27.687 | | E(DIHE)=5.684 E(IMPR)=9.105 E(VDW )=28.616 E(ELEC)=28.934 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=4.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4278.060 E(kin)=5213.642 temperature=401.442 | | Etotal =-9491.701 grad(E)=30.699 E(BOND)=1685.616 E(ANGL)=1265.122 | | E(DIHE)=1503.778 E(IMPR)=227.837 E(VDW )=767.541 E(ELEC)=-14994.347 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=49.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.496 E(kin)=49.097 temperature=3.780 | | Etotal =99.110 grad(E)=0.448 E(BOND)=30.914 E(ANGL)=39.901 | | E(DIHE)=11.089 E(IMPR)=15.744 E(VDW )=42.909 E(ELEC)=58.513 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=5.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4436.169 E(kin)=5199.324 temperature=400.339 | | Etotal =-9635.493 grad(E)=30.252 E(BOND)=1667.989 E(ANGL)=1235.309 | | E(DIHE)=1490.503 E(IMPR)=225.175 E(VDW )=712.154 E(ELEC)=-15014.292 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=44.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4404.613 E(kin)=5203.855 temperature=400.688 | | Etotal =-9608.468 grad(E)=30.580 E(BOND)=1668.991 E(ANGL)=1244.796 | | E(DIHE)=1492.644 E(IMPR)=225.501 E(VDW )=683.454 E(ELEC)=-14971.994 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=44.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.155 E(kin)=25.140 temperature=1.936 | | Etotal =36.752 grad(E)=0.282 E(BOND)=18.116 E(ANGL)=22.193 | | E(DIHE)=13.439 E(IMPR)=7.819 E(VDW )=39.465 E(ELEC)=28.578 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4309.698 E(kin)=5211.195 temperature=401.254 | | Etotal =-9520.893 grad(E)=30.669 E(BOND)=1681.460 E(ANGL)=1260.040 | | E(DIHE)=1500.994 E(IMPR)=227.253 E(VDW )=746.520 E(ELEC)=-14988.759 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=48.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.290 E(kin)=44.541 temperature=3.430 | | Etotal =101.297 grad(E)=0.416 E(BOND)=29.166 E(ANGL)=37.345 | | E(DIHE)=12.673 E(IMPR)=14.220 E(VDW )=55.642 E(ELEC)=53.532 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=5.924 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.04708 -0.02121 0.01597 ang. mom. [amu A/ps] : 259280.17328-134592.25497 201066.01948 kin. ener. [Kcal/mol] : 0.76048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-4591.909 E(kin)=4943.459 temperature=380.638 | | Etotal =-9535.368 grad(E)=30.120 E(BOND)=1644.494 E(ANGL)=1268.858 | | E(DIHE)=1490.503 E(IMPR)=315.245 E(VDW )=712.154 E(ELEC)=-15014.292 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=44.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4890.446 E(kin)=4944.102 temperature=380.688 | | Etotal =-9834.549 grad(E)=29.206 E(BOND)=1599.981 E(ANGL)=1149.117 | | E(DIHE)=1488.683 E(IMPR)=243.806 E(VDW )=682.187 E(ELEC)=-15051.743 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=49.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4797.367 E(kin)=4906.066 temperature=377.759 | | Etotal =-9703.434 grad(E)=29.881 E(BOND)=1637.824 E(ANGL)=1219.636 | | E(DIHE)=1488.597 E(IMPR)=248.937 E(VDW )=649.649 E(ELEC)=-14995.643 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=44.576 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.283 E(kin)=41.378 temperature=3.186 | | Etotal =71.092 grad(E)=0.360 E(BOND)=27.441 E(ANGL)=30.607 | | E(DIHE)=5.759 E(IMPR)=24.459 E(VDW )=38.863 E(ELEC)=37.373 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=2.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5035.139 E(kin)=4849.936 temperature=373.437 | | Etotal =-9885.075 grad(E)=29.561 E(BOND)=1626.157 E(ANGL)=1158.586 | | E(DIHE)=1502.751 E(IMPR)=225.006 E(VDW )=785.736 E(ELEC)=-15227.321 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=42.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4992.186 E(kin)=4887.010 temperature=376.292 | | Etotal =-9879.196 grad(E)=29.619 E(BOND)=1620.309 E(ANGL)=1151.160 | | E(DIHE)=1500.831 E(IMPR)=243.379 E(VDW )=709.069 E(ELEC)=-15157.414 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=50.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.109 E(kin)=33.847 temperature=2.606 | | Etotal =44.293 grad(E)=0.237 E(BOND)=26.132 E(ANGL)=27.230 | | E(DIHE)=4.770 E(IMPR)=8.793 E(VDW )=32.901 E(ELEC)=46.461 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4894.776 E(kin)=4896.538 temperature=377.026 | | Etotal =-9791.315 grad(E)=29.750 E(BOND)=1629.067 E(ANGL)=1185.398 | | E(DIHE)=1494.714 E(IMPR)=246.158 E(VDW )=679.359 E(ELEC)=-15076.529 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=47.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.474 E(kin)=38.983 temperature=3.002 | | Etotal =105.977 grad(E)=0.332 E(BOND)=28.189 E(ANGL)=44.848 | | E(DIHE)=8.086 E(IMPR)=18.588 E(VDW )=46.681 E(ELEC)=91.215 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=5.138 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5103.902 E(kin)=4864.415 temperature=374.552 | | Etotal =-9968.318 grad(E)=29.736 E(BOND)=1618.144 E(ANGL)=1186.833 | | E(DIHE)=1497.585 E(IMPR)=238.279 E(VDW )=838.358 E(ELEC)=-15390.952 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=39.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5087.338 E(kin)=4879.530 temperature=375.716 | | Etotal =-9966.868 grad(E)=29.540 E(BOND)=1615.950 E(ANGL)=1155.060 | | E(DIHE)=1507.716 E(IMPR)=228.003 E(VDW )=813.411 E(ELEC)=-15330.126 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=40.359 | | 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)=50.587 E(kin)=34.997 temperature=2.695 | | Etotal =56.387 grad(E)=0.248 E(BOND)=22.125 E(ANGL)=23.623 | | E(DIHE)=7.417 E(IMPR)=8.677 E(VDW )=25.641 E(ELEC)=74.221 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=3.342 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4958.964 E(kin)=4890.869 temperature=376.589 | | Etotal =-9849.832 grad(E)=29.680 E(BOND)=1624.694 E(ANGL)=1175.285 | | E(DIHE)=1499.048 E(IMPR)=240.106 E(VDW )=724.043 E(ELEC)=-15161.061 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=45.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.415 E(kin)=38.544 temperature=2.968 | | Etotal =124.080 grad(E)=0.322 E(BOND)=27.040 E(ANGL)=41.611 | | E(DIHE)=9.974 E(IMPR)=18.130 E(VDW )=75.268 E(ELEC)=147.223 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=5.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5237.400 E(kin)=4843.053 temperature=372.907 | | Etotal =-10080.453 grad(E)=29.722 E(BOND)=1637.076 E(ANGL)=1181.838 | | E(DIHE)=1502.608 E(IMPR)=226.577 E(VDW )=801.623 E(ELEC)=-15471.741 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=38.027 | | 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)=-5169.185 E(kin)=4886.578 temperature=376.259 | | Etotal =-10055.763 grad(E)=29.449 E(BOND)=1613.873 E(ANGL)=1162.489 | | E(DIHE)=1496.396 E(IMPR)=231.155 E(VDW )=825.834 E(ELEC)=-15433.173 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=44.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.961 E(kin)=19.377 temperature=1.492 | | Etotal =44.353 grad(E)=0.211 E(BOND)=21.183 E(ANGL)=28.069 | | E(DIHE)=5.845 E(IMPR)=6.041 E(VDW )=18.102 E(ELEC)=46.943 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5011.519 E(kin)=4889.796 temperature=376.506 | | Etotal =-9901.315 grad(E)=29.622 E(BOND)=1621.989 E(ANGL)=1172.086 | | E(DIHE)=1498.385 E(IMPR)=237.869 E(VDW )=749.491 E(ELEC)=-15229.089 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=45.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.473 E(kin)=34.807 temperature=2.680 | | Etotal =141.386 grad(E)=0.314 E(BOND)=26.125 E(ANGL)=39.067 | | E(DIHE)=9.191 E(IMPR)=16.452 E(VDW )=79.206 E(ELEC)=175.186 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=5.442 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.01047 -0.03813 0.03879 ang. mom. [amu A/ps] : 130959.38058 33755.38637 62177.11269 kin. ener. [Kcal/mol] : 0.79887 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-5376.995 E(kin)=4602.897 temperature=354.416 | | Etotal =-9979.892 grad(E)=29.686 E(BOND)=1617.499 E(ANGL)=1211.344 | | E(DIHE)=1502.608 E(IMPR)=317.208 E(VDW )=801.623 E(ELEC)=-15471.741 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=38.027 | | 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 494108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5830.349 E(kin)=4530.233 temperature=348.821 | | Etotal =-10360.581 grad(E)=28.536 E(BOND)=1531.165 E(ANGL)=1094.447 | | E(DIHE)=1498.436 E(IMPR)=233.057 E(VDW )=829.481 E(ELEC)=-15608.509 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=56.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5674.308 E(kin)=4599.001 temperature=354.116 | | Etotal =-10273.309 grad(E)=28.861 E(BOND)=1537.509 E(ANGL)=1139.163 | | E(DIHE)=1497.528 E(IMPR)=238.945 E(VDW )=779.928 E(ELEC)=-15517.348 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=47.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.240 E(kin)=40.311 temperature=3.104 | | Etotal =100.961 grad(E)=0.268 E(BOND)=29.542 E(ANGL)=28.546 | | E(DIHE)=4.924 E(IMPR)=22.750 E(VDW )=26.619 E(ELEC)=40.069 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5960.779 E(kin)=4566.693 temperature=351.628 | | Etotal =-10527.471 grad(E)=28.206 E(BOND)=1530.686 E(ANGL)=1085.177 | | E(DIHE)=1501.405 E(IMPR)=229.031 E(VDW )=879.546 E(ELEC)=-15807.583 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=53.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5903.585 E(kin)=4562.195 temperature=351.282 | | Etotal =-10465.779 grad(E)=28.477 E(BOND)=1513.903 E(ANGL)=1110.963 | | E(DIHE)=1504.426 E(IMPR)=227.906 E(VDW )=860.765 E(ELEC)=-15734.766 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=48.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.463 E(kin)=26.536 temperature=2.043 | | Etotal =48.983 grad(E)=0.170 E(BOND)=26.718 E(ANGL)=21.259 | | E(DIHE)=6.063 E(IMPR)=14.589 E(VDW )=16.741 E(ELEC)=49.245 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=6.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5788.946 E(kin)=4580.598 temperature=352.699 | | Etotal =-10369.544 grad(E)=28.669 E(BOND)=1525.706 E(ANGL)=1125.063 | | E(DIHE)=1500.977 E(IMPR)=233.426 E(VDW )=820.346 E(ELEC)=-15626.057 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=47.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.829 E(kin)=38.772 temperature=2.985 | | Etotal =124.729 grad(E)=0.295 E(BOND)=30.538 E(ANGL)=28.848 | | E(DIHE)=6.511 E(IMPR)=19.891 E(VDW )=46.131 E(ELEC)=117.614 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6012.751 E(kin)=4573.193 temperature=352.128 | | Etotal =-10585.944 grad(E)=28.314 E(BOND)=1524.281 E(ANGL)=1079.288 | | E(DIHE)=1497.886 E(IMPR)=219.636 E(VDW )=914.247 E(ELEC)=-15867.251 | | E(HARM)=0.000 E(CDIH)=2.074 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)=-6001.015 E(kin)=4552.778 temperature=350.557 | | Etotal =-10553.793 grad(E)=28.341 E(BOND)=1508.640 E(ANGL)=1095.031 | | E(DIHE)=1500.496 E(IMPR)=226.814 E(VDW )=891.501 E(ELEC)=-15826.183 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=47.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.896 E(kin)=27.986 temperature=2.155 | | Etotal =31.910 grad(E)=0.292 E(BOND)=27.480 E(ANGL)=23.403 | | E(DIHE)=6.169 E(IMPR)=7.378 E(VDW )=22.280 E(ELEC)=34.535 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5859.636 E(kin)=4571.325 temperature=351.985 | | Etotal =-10430.961 grad(E)=28.560 E(BOND)=1520.017 E(ANGL)=1115.052 | | E(DIHE)=1500.817 E(IMPR)=231.222 E(VDW )=844.065 E(ELEC)=-15692.766 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=47.658 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.036 E(kin)=37.884 temperature=2.917 | | Etotal =135.111 grad(E)=0.333 E(BOND)=30.630 E(ANGL)=30.624 | | E(DIHE)=6.403 E(IMPR)=17.077 E(VDW )=52.051 E(ELEC)=136.087 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6014.543 E(kin)=4583.449 temperature=352.918 | | Etotal =-10597.992 grad(E)=28.411 E(BOND)=1489.139 E(ANGL)=1073.704 | | E(DIHE)=1484.874 E(IMPR)=224.981 E(VDW )=1011.663 E(ELEC)=-15943.527 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=58.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6016.635 E(kin)=4545.894 temperature=350.026 | | Etotal =-10562.529 grad(E)=28.351 E(BOND)=1514.580 E(ANGL)=1097.820 | | E(DIHE)=1488.869 E(IMPR)=223.814 E(VDW )=904.011 E(ELEC)=-15845.479 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=51.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.822 E(kin)=27.758 temperature=2.137 | | Etotal =29.314 grad(E)=0.191 E(BOND)=24.460 E(ANGL)=27.530 | | E(DIHE)=6.238 E(IMPR)=10.511 E(VDW )=43.554 E(ELEC)=49.069 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5898.886 E(kin)=4564.967 temperature=351.495 | | Etotal =-10463.853 grad(E)=28.508 E(BOND)=1518.658 E(ANGL)=1110.744 | | E(DIHE)=1497.830 E(IMPR)=229.370 E(VDW )=859.051 E(ELEC)=-15730.944 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=48.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.772 E(kin)=37.287 temperature=2.871 | | Etotal =130.965 grad(E)=0.317 E(BOND)=29.304 E(ANGL)=30.798 | | E(DIHE)=8.200 E(IMPR)=16.020 E(VDW )=56.391 E(ELEC)=137.348 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=5.544 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.02917 0.04155 0.00487 ang. mom. [amu A/ps] : 96210.80120 -15973.50022-122136.83895 kin. ener. [Kcal/mol] : 0.67726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-6205.226 E(kin)=4293.107 temperature=330.562 | | Etotal =-10498.333 grad(E)=28.425 E(BOND)=1470.903 E(ANGL)=1101.606 | | E(DIHE)=1484.874 E(IMPR)=314.973 E(VDW )=1011.663 E(ELEC)=-15943.527 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=58.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6624.425 E(kin)=4177.149 temperature=321.634 | | Etotal =-10801.574 grad(E)=27.923 E(BOND)=1523.662 E(ANGL)=1028.691 | | E(DIHE)=1506.357 E(IMPR)=200.876 E(VDW )=903.131 E(ELEC)=-16022.155 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=52.601 | | 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)=-6472.682 E(kin)=4270.254 temperature=328.803 | | Etotal =-10742.936 grad(E)=27.950 E(BOND)=1490.476 E(ANGL)=1066.005 | | E(DIHE)=1495.214 E(IMPR)=231.675 E(VDW )=930.457 E(ELEC)=-16014.541 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=55.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.477 E(kin)=39.740 temperature=3.060 | | Etotal =105.295 grad(E)=0.243 E(BOND)=45.068 E(ANGL)=21.763 | | E(DIHE)=5.109 E(IMPR)=23.065 E(VDW )=22.694 E(ELEC)=55.883 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6705.860 E(kin)=4237.291 temperature=326.265 | | Etotal =-10943.151 grad(E)=27.753 E(BOND)=1533.038 E(ANGL)=1033.102 | | E(DIHE)=1495.869 E(IMPR)=209.208 E(VDW )=937.890 E(ELEC)=-16195.766 | | E(HARM)=0.000 E(CDIH)=1.639 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)=-6635.777 E(kin)=4232.533 temperature=325.898 | | Etotal =-10868.310 grad(E)=27.655 E(BOND)=1473.247 E(ANGL)=1050.014 | | E(DIHE)=1496.794 E(IMPR)=218.134 E(VDW )=914.085 E(ELEC)=-16069.786 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=46.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.131 E(kin)=32.519 temperature=2.504 | | Etotal =57.902 grad(E)=0.181 E(BOND)=26.769 E(ANGL)=18.471 | | E(DIHE)=3.742 E(IMPR)=10.719 E(VDW )=11.391 E(ELEC)=64.924 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=4.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6554.230 E(kin)=4251.393 temperature=327.350 | | Etotal =-10805.623 grad(E)=27.803 E(BOND)=1481.861 E(ANGL)=1058.010 | | E(DIHE)=1496.004 E(IMPR)=224.904 E(VDW )=922.271 E(ELEC)=-16042.164 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=50.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.813 E(kin)=40.915 temperature=3.150 | | Etotal =105.591 grad(E)=0.260 E(BOND)=38.054 E(ANGL)=21.710 | | E(DIHE)=4.547 E(IMPR)=19.217 E(VDW )=19.733 E(ELEC)=66.573 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=6.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6721.061 E(kin)=4257.923 temperature=327.853 | | Etotal =-10978.984 grad(E)=27.398 E(BOND)=1496.834 E(ANGL)=1031.547 | | E(DIHE)=1502.545 E(IMPR)=205.977 E(VDW )=922.567 E(ELEC)=-16194.541 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=54.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6717.976 E(kin)=4222.522 temperature=325.127 | | Etotal =-10940.499 grad(E)=27.563 E(BOND)=1461.974 E(ANGL)=1032.880 | | E(DIHE)=1503.321 E(IMPR)=215.871 E(VDW )=917.858 E(ELEC)=-16123.781 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=49.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.625 E(kin)=27.520 temperature=2.119 | | Etotal =33.280 grad(E)=0.202 E(BOND)=22.012 E(ANGL)=23.023 | | E(DIHE)=4.491 E(IMPR)=12.825 E(VDW )=40.944 E(ELEC)=45.368 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=5.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6608.812 E(kin)=4241.769 temperature=326.609 | | Etotal =-10850.582 grad(E)=27.723 E(BOND)=1475.232 E(ANGL)=1049.633 | | E(DIHE)=1498.443 E(IMPR)=221.893 E(VDW )=920.800 E(ELEC)=-16069.370 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=50.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.452 E(kin)=39.417 temperature=3.035 | | Etotal =108.834 grad(E)=0.267 E(BOND)=34.854 E(ANGL)=25.125 | | E(DIHE)=5.692 E(IMPR)=17.865 E(VDW )=28.683 E(ELEC)=71.562 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=6.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6836.641 E(kin)=4238.805 temperature=326.381 | | Etotal =-11075.446 grad(E)=27.252 E(BOND)=1457.408 E(ANGL)=1039.530 | | E(DIHE)=1498.748 E(IMPR)=197.026 E(VDW )=939.415 E(ELEC)=-16259.215 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=49.134 | | 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)=-6783.703 E(kin)=4234.513 temperature=326.051 | | Etotal =-11018.216 grad(E)=27.454 E(BOND)=1446.394 E(ANGL)=1040.195 | | E(DIHE)=1502.203 E(IMPR)=213.294 E(VDW )=939.758 E(ELEC)=-16211.686 | | E(HARM)=0.000 E(CDIH)=2.176 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 50 steps ----------------------- | E(kin)+E(total)=28.961 E(kin)=16.292 temperature=1.254 | | Etotal =32.375 grad(E)=0.188 E(BOND)=27.291 E(ANGL)=19.453 | | E(DIHE)=6.144 E(IMPR)=7.353 E(VDW )=24.470 E(ELEC)=45.888 | | E(HARM)=0.000 E(CDIH)=1.049 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 200 steps ----------------------------- | E(kin)+E(total)=-6652.535 E(kin)=4239.955 temperature=326.470 | | Etotal =-10892.490 grad(E)=27.656 E(BOND)=1468.023 E(ANGL)=1047.273 | | E(DIHE)=1499.383 E(IMPR)=219.743 E(VDW )=925.540 E(ELEC)=-16104.949 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=50.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.350 E(kin)=35.235 temperature=2.713 | | Etotal =120.061 grad(E)=0.276 E(BOND)=35.401 E(ANGL)=24.182 | | E(DIHE)=6.032 E(IMPR)=16.332 E(VDW )=28.881 E(ELEC)=90.360 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=5.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.00075 -0.04531 -0.00111 ang. mom. [amu A/ps] : 25646.54255 103317.98593 149177.65832 kin. ener. [Kcal/mol] : 0.53494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-7136.889 E(kin)=3849.602 temperature=296.413 | | Etotal =-10986.491 grad(E)=27.352 E(BOND)=1440.866 E(ANGL)=1067.975 | | E(DIHE)=1498.748 E(IMPR)=274.078 E(VDW )=939.415 E(ELEC)=-16259.215 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=49.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7488.704 E(kin)=3959.206 temperature=304.852 | | Etotal =-11447.911 grad(E)=26.171 E(BOND)=1409.922 E(ANGL)=971.859 | | E(DIHE)=1511.677 E(IMPR)=186.680 E(VDW )=970.517 E(ELEC)=-16553.680 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=53.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7320.289 E(kin)=3941.111 temperature=303.459 | | Etotal =-11261.399 grad(E)=26.906 E(BOND)=1406.510 E(ANGL)=995.824 | | E(DIHE)=1503.550 E(IMPR)=217.591 E(VDW )=970.389 E(ELEC)=-16409.237 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=52.111 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.950 E(kin)=35.316 temperature=2.719 | | Etotal =108.749 grad(E)=0.419 E(BOND)=31.075 E(ANGL)=28.828 | | E(DIHE)=5.237 E(IMPR)=18.805 E(VDW )=16.618 E(ELEC)=81.365 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=4.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7557.106 E(kin)=3912.165 temperature=301.230 | | Etotal =-11469.271 grad(E)=26.077 E(BOND)=1416.579 E(ANGL)=970.605 | | E(DIHE)=1498.888 E(IMPR)=204.847 E(VDW )=1014.621 E(ELEC)=-16632.054 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=55.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7513.175 E(kin)=3903.607 temperature=300.571 | | Etotal =-11416.781 grad(E)=26.601 E(BOND)=1393.977 E(ANGL)=972.021 | | E(DIHE)=1508.741 E(IMPR)=208.295 E(VDW )=985.649 E(ELEC)=-16537.438 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=49.670 | | 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)=28.696 E(kin)=28.135 temperature=2.166 | | Etotal =41.975 grad(E)=0.339 E(BOND)=22.581 E(ANGL)=31.924 | | E(DIHE)=8.453 E(IMPR)=8.558 E(VDW )=23.176 E(ELEC)=31.902 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=5.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7416.732 E(kin)=3922.359 temperature=302.015 | | Etotal =-11339.090 grad(E)=26.754 E(BOND)=1400.243 E(ANGL)=983.922 | | E(DIHE)=1506.145 E(IMPR)=212.943 E(VDW )=978.019 E(ELEC)=-16473.338 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=50.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.092 E(kin)=37.028 temperature=2.851 | | Etotal =113.269 grad(E)=0.410 E(BOND)=27.875 E(ANGL)=32.661 | | E(DIHE)=7.495 E(IMPR)=15.331 E(VDW )=21.561 E(ELEC)=89.038 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7642.875 E(kin)=3937.306 temperature=303.166 | | Etotal =-11580.181 grad(E)=26.173 E(BOND)=1416.083 E(ANGL)=987.733 | | E(DIHE)=1501.919 E(IMPR)=192.084 E(VDW )=1021.459 E(ELEC)=-16746.642 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=46.642 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7613.895 E(kin)=3907.591 temperature=300.878 | | Etotal =-11521.486 grad(E)=26.454 E(BOND)=1391.566 E(ANGL)=965.676 | | E(DIHE)=1502.550 E(IMPR)=206.481 E(VDW )=998.246 E(ELEC)=-16636.469 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=47.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.627 E(kin)=33.232 temperature=2.559 | | Etotal =39.659 grad(E)=0.337 E(BOND)=29.874 E(ANGL)=25.142 | | E(DIHE)=3.706 E(IMPR)=12.232 E(VDW )=16.306 E(ELEC)=41.785 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=5.868 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7482.453 E(kin)=3917.436 temperature=301.636 | | Etotal =-11399.889 grad(E)=26.654 E(BOND)=1397.351 E(ANGL)=977.840 | | E(DIHE)=1504.947 E(IMPR)=210.789 E(VDW )=984.761 E(ELEC)=-16527.715 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=49.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.151 E(kin)=36.478 temperature=2.809 | | Etotal =128.338 grad(E)=0.412 E(BOND)=28.849 E(ANGL)=31.557 | | E(DIHE)=6.701 E(IMPR)=14.692 E(VDW )=22.123 E(ELEC)=108.540 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7743.327 E(kin)=3905.362 temperature=300.707 | | Etotal =-11648.689 grad(E)=26.172 E(BOND)=1397.781 E(ANGL)=942.308 | | E(DIHE)=1503.944 E(IMPR)=193.432 E(VDW )=1096.782 E(ELEC)=-16843.795 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=58.875 | | 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)=-7725.462 E(kin)=3908.086 temperature=300.916 | | Etotal =-11633.549 grad(E)=26.267 E(BOND)=1381.621 E(ANGL)=961.595 | | E(DIHE)=1493.078 E(IMPR)=199.359 E(VDW )=1044.226 E(ELEC)=-16764.881 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=50.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.929 E(kin)=33.732 temperature=2.597 | | Etotal =30.125 grad(E)=0.236 E(BOND)=31.232 E(ANGL)=22.856 | | E(DIHE)=5.205 E(IMPR)=7.713 E(VDW )=32.344 E(ELEC)=40.111 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=5.080 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7543.205 E(kin)=3915.099 temperature=301.456 | | Etotal =-11458.304 grad(E)=26.557 E(BOND)=1393.418 E(ANGL)=973.779 | | E(DIHE)=1501.980 E(IMPR)=207.931 E(VDW )=999.628 E(ELEC)=-16587.006 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=50.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.550 E(kin)=36.039 temperature=2.775 | | Etotal =151.052 grad(E)=0.412 E(BOND)=30.239 E(ANGL)=30.446 | | E(DIHE)=8.177 E(IMPR)=14.187 E(VDW )=35.939 E(ELEC)=140.657 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.03126 -0.01109 -0.00977 ang. mom. [amu A/ps] : 96813.16107 -86926.78826 68101.15480 kin. ener. [Kcal/mol] : 0.31124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-7988.948 E(kin)=3588.712 temperature=276.325 | | Etotal =-11577.659 grad(E)=26.346 E(BOND)=1381.667 E(ANGL)=967.774 | | E(DIHE)=1503.944 E(IMPR)=255.109 E(VDW )=1096.782 E(ELEC)=-16843.795 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=58.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8272.139 E(kin)=3582.696 temperature=275.862 | | Etotal =-11854.835 grad(E)=25.439 E(BOND)=1346.209 E(ANGL)=942.409 | | E(DIHE)=1512.337 E(IMPR)=178.312 E(VDW )=1072.988 E(ELEC)=-16956.676 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=47.765 | | 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)=-8164.655 E(kin)=3605.667 temperature=277.630 | | Etotal =-11770.321 grad(E)=25.963 E(BOND)=1363.376 E(ANGL)=944.501 | | E(DIHE)=1497.490 E(IMPR)=196.684 E(VDW )=1039.905 E(ELEC)=-16863.757 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=49.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.088 E(kin)=29.190 temperature=2.248 | | Etotal =71.090 grad(E)=0.212 E(BOND)=29.703 E(ANGL)=24.950 | | E(DIHE)=8.568 E(IMPR)=14.878 E(VDW )=18.227 E(ELEC)=41.932 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=6.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8379.844 E(kin)=3561.581 temperature=274.236 | | Etotal =-11941.425 grad(E)=25.350 E(BOND)=1363.112 E(ANGL)=897.963 | | E(DIHE)=1509.603 E(IMPR)=196.632 E(VDW )=1119.463 E(ELEC)=-17087.461 | | E(HARM)=0.000 E(CDIH)=0.138 E(NCS )=0.000 E(NOE )=59.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8328.986 E(kin)=3583.939 temperature=275.957 | | Etotal =-11912.925 grad(E)=25.671 E(BOND)=1344.801 E(ANGL)=919.700 | | E(DIHE)=1510.827 E(IMPR)=192.781 E(VDW )=1119.956 E(ELEC)=-17053.110 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=50.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.442 E(kin)=27.752 temperature=2.137 | | Etotal =42.649 grad(E)=0.255 E(BOND)=32.174 E(ANGL)=21.091 | | E(DIHE)=4.456 E(IMPR)=11.873 E(VDW )=18.412 E(ELEC)=40.721 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=5.774 | | 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)=-8246.820 E(kin)=3594.803 temperature=276.794 | | Etotal =-11841.623 grad(E)=25.817 E(BOND)=1354.089 E(ANGL)=932.100 | | E(DIHE)=1504.159 E(IMPR)=194.732 E(VDW )=1079.930 E(ELEC)=-16958.433 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=50.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.822 E(kin)=30.482 temperature=2.347 | | Etotal =92.305 grad(E)=0.276 E(BOND)=32.326 E(ANGL)=26.219 | | E(DIHE)=9.545 E(IMPR)=13.601 E(VDW )=44.018 E(ELEC)=103.305 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=6.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 510074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8485.715 E(kin)=3607.186 temperature=277.747 | | Etotal =-12092.902 grad(E)=25.446 E(BOND)=1344.391 E(ANGL)=899.794 | | E(DIHE)=1503.242 E(IMPR)=195.511 E(VDW )=1186.826 E(ELEC)=-17284.897 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=59.261 | | 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)=-8423.326 E(kin)=3586.887 temperature=276.184 | | Etotal =-12010.213 grad(E)=25.498 E(BOND)=1335.367 E(ANGL)=903.868 | | E(DIHE)=1507.081 E(IMPR)=193.862 E(VDW )=1146.667 E(ELEC)=-17151.271 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=52.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.883 E(kin)=27.309 temperature=2.103 | | Etotal =46.462 grad(E)=0.326 E(BOND)=31.429 E(ANGL)=23.508 | | E(DIHE)=7.468 E(IMPR)=7.506 E(VDW )=23.380 E(ELEC)=64.158 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=4.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8305.656 E(kin)=3592.164 temperature=276.591 | | Etotal =-11897.820 grad(E)=25.711 E(BOND)=1347.848 E(ANGL)=922.690 | | E(DIHE)=1505.133 E(IMPR)=194.442 E(VDW )=1102.176 E(ELEC)=-17022.713 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=51.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.053 E(kin)=29.697 temperature=2.287 | | Etotal =112.765 grad(E)=0.330 E(BOND)=33.223 E(ANGL)=28.629 | | E(DIHE)=9.012 E(IMPR)=11.927 E(VDW )=49.636 E(ELEC)=129.423 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8541.309 E(kin)=3572.595 temperature=275.084 | | Etotal =-12113.904 grad(E)=25.588 E(BOND)=1343.576 E(ANGL)=942.751 | | E(DIHE)=1508.804 E(IMPR)=187.627 E(VDW )=1129.490 E(ELEC)=-17267.686 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=40.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8519.113 E(kin)=3577.736 temperature=275.480 | | Etotal =-12096.849 grad(E)=25.336 E(BOND)=1327.759 E(ANGL)=901.123 | | E(DIHE)=1502.619 E(IMPR)=199.832 E(VDW )=1172.095 E(ELEC)=-17252.121 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=49.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.521 E(kin)=23.712 temperature=1.826 | | Etotal =26.539 grad(E)=0.325 E(BOND)=30.092 E(ANGL)=25.021 | | E(DIHE)=4.718 E(IMPR)=9.332 E(VDW )=18.790 E(ELEC)=23.729 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8359.020 E(kin)=3588.557 temperature=276.313 | | Etotal =-11947.577 grad(E)=25.617 E(BOND)=1342.826 E(ANGL)=917.298 | | E(DIHE)=1504.504 E(IMPR)=195.790 E(VDW )=1119.656 E(ELEC)=-17080.065 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=50.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.862 E(kin)=29.001 temperature=2.233 | | Etotal =130.921 grad(E)=0.366 E(BOND)=33.614 E(ANGL)=29.299 | | E(DIHE)=8.226 E(IMPR)=11.572 E(VDW )=53.410 E(ELEC)=150.237 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.00788 0.01522 -0.00807 ang. mom. [amu A/ps] : -31684.40987-114211.50625 180292.56961 kin. ener. [Kcal/mol] : 0.09342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-8772.164 E(kin)=3266.817 temperature=251.540 | | Etotal =-12038.981 grad(E)=25.857 E(BOND)=1329.532 E(ANGL)=969.347 | | E(DIHE)=1508.804 E(IMPR)=249.998 E(VDW )=1129.490 E(ELEC)=-17267.686 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=40.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9060.802 E(kin)=3280.940 temperature=252.627 | | Etotal =-12341.742 grad(E)=24.663 E(BOND)=1287.157 E(ANGL)=879.871 | | E(DIHE)=1498.921 E(IMPR)=192.171 E(VDW )=1125.977 E(ELEC)=-17375.897 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=48.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8969.989 E(kin)=3282.346 temperature=252.735 | | Etotal =-12252.336 grad(E)=24.809 E(BOND)=1265.910 E(ANGL)=877.980 | | E(DIHE)=1505.981 E(IMPR)=195.152 E(VDW )=1145.298 E(ELEC)=-17298.505 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=53.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.917 E(kin)=36.940 temperature=2.844 | | Etotal =68.439 grad(E)=0.403 E(BOND)=31.958 E(ANGL)=26.143 | | E(DIHE)=4.715 E(IMPR)=14.647 E(VDW )=19.359 E(ELEC)=46.333 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=3.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9158.444 E(kin)=3225.315 temperature=248.344 | | Etotal =-12383.759 grad(E)=24.448 E(BOND)=1314.945 E(ANGL)=829.799 | | E(DIHE)=1499.565 E(IMPR)=197.591 E(VDW )=1173.859 E(ELEC)=-17461.086 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=60.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9154.056 E(kin)=3256.710 temperature=250.761 | | Etotal =-12410.765 grad(E)=24.546 E(BOND)=1254.820 E(ANGL)=850.141 | | E(DIHE)=1501.010 E(IMPR)=188.984 E(VDW )=1136.146 E(ELEC)=-17395.982 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=52.738 | | 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)=43.313 E(kin)=30.417 temperature=2.342 | | Etotal =42.702 grad(E)=0.321 E(BOND)=33.017 E(ANGL)=23.161 | | E(DIHE)=3.892 E(IMPR)=6.388 E(VDW )=23.835 E(ELEC)=38.378 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9062.023 E(kin)=3269.528 temperature=251.748 | | Etotal =-12331.551 grad(E)=24.678 E(BOND)=1260.365 E(ANGL)=864.060 | | E(DIHE)=1503.496 E(IMPR)=192.068 E(VDW )=1140.722 E(ELEC)=-17347.243 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=53.154 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.339 E(kin)=36.182 temperature=2.786 | | Etotal =97.615 grad(E)=0.387 E(BOND)=32.962 E(ANGL)=28.349 | | E(DIHE)=4.987 E(IMPR)=11.712 E(VDW )=22.189 E(ELEC)=64.693 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9298.488 E(kin)=3330.201 temperature=256.420 | | Etotal =-12628.689 grad(E)=23.917 E(BOND)=1248.099 E(ANGL)=792.946 | | E(DIHE)=1503.114 E(IMPR)=180.576 E(VDW )=1242.208 E(ELEC)=-17648.390 | | E(HARM)=0.000 E(CDIH)=0.290 E(NCS )=0.000 E(NOE )=52.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9176.900 E(kin)=3266.669 temperature=251.528 | | Etotal =-12443.569 grad(E)=24.504 E(BOND)=1255.541 E(ANGL)=848.049 | | E(DIHE)=1505.629 E(IMPR)=186.943 E(VDW )=1234.065 E(ELEC)=-17531.983 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=55.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.864 E(kin)=36.040 temperature=2.775 | | Etotal =75.896 grad(E)=0.248 E(BOND)=30.555 E(ANGL)=20.226 | | E(DIHE)=7.541 E(IMPR)=10.419 E(VDW )=16.034 E(ELEC)=71.774 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.254 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9100.315 E(kin)=3268.575 temperature=251.675 | | Etotal =-12368.890 grad(E)=24.620 E(BOND)=1258.757 E(ANGL)=858.723 | | E(DIHE)=1504.207 E(IMPR)=190.359 E(VDW )=1171.837 E(ELEC)=-17408.823 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=53.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.324 E(kin)=36.160 temperature=2.784 | | Etotal =105.171 grad(E)=0.356 E(BOND)=32.260 E(ANGL)=27.002 | | E(DIHE)=6.046 E(IMPR)=11.553 E(VDW )=48.478 E(ELEC)=109.961 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9341.982 E(kin)=3226.030 temperature=248.399 | | Etotal =-12568.012 grad(E)=24.465 E(BOND)=1300.625 E(ANGL)=827.125 | | E(DIHE)=1501.600 E(IMPR)=181.633 E(VDW )=1300.487 E(ELEC)=-17725.241 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=45.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9332.849 E(kin)=3250.300 temperature=250.268 | | Etotal =-12583.149 grad(E)=24.218 E(BOND)=1243.994 E(ANGL)=844.489 | | E(DIHE)=1500.085 E(IMPR)=186.029 E(VDW )=1278.338 E(ELEC)=-17688.231 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=50.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.546 E(kin)=23.415 temperature=1.803 | | Etotal =22.612 grad(E)=0.237 E(BOND)=28.985 E(ANGL)=17.896 | | E(DIHE)=5.575 E(IMPR)=8.211 E(VDW )=16.610 E(ELEC)=30.033 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=4.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9158.449 E(kin)=3264.006 temperature=251.323 | | Etotal =-12422.455 grad(E)=24.519 E(BOND)=1255.066 E(ANGL)=855.165 | | E(DIHE)=1503.176 E(IMPR)=189.277 E(VDW )=1198.462 E(ELEC)=-17478.675 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=53.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.469 E(kin)=34.356 temperature=2.645 | | Etotal =130.503 grad(E)=0.373 E(BOND)=32.116 E(ANGL)=25.786 | | E(DIHE)=6.194 E(IMPR)=10.976 E(VDW )=62.915 E(ELEC)=154.699 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.02754 0.03050 0.04112 ang. mom. [amu A/ps] : 34568.91114 192138.50412-128792.17369 kin. ener. [Kcal/mol] : 0.87983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-9606.979 E(kin)=2892.657 temperature=222.730 | | Etotal =-12499.636 grad(E)=24.898 E(BOND)=1286.293 E(ANGL)=851.712 | | E(DIHE)=1501.600 E(IMPR)=239.754 E(VDW )=1300.487 E(ELEC)=-17725.241 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=45.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9934.349 E(kin)=2997.862 temperature=230.831 | | Etotal =-12932.211 grad(E)=23.524 E(BOND)=1196.726 E(ANGL)=771.497 | | E(DIHE)=1495.022 E(IMPR)=174.705 E(VDW )=1251.238 E(ELEC)=-17869.901 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=46.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9800.800 E(kin)=2964.149 temperature=228.235 | | Etotal =-12764.949 grad(E)=23.843 E(BOND)=1214.737 E(ANGL)=806.432 | | E(DIHE)=1505.773 E(IMPR)=193.935 E(VDW )=1259.446 E(ELEC)=-17802.236 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=55.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.381 E(kin)=31.622 temperature=2.435 | | Etotal =84.662 grad(E)=0.332 E(BOND)=30.570 E(ANGL)=24.468 | | E(DIHE)=7.616 E(IMPR)=10.680 E(VDW )=19.174 E(ELEC)=63.126 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10003.496 E(kin)=2912.057 temperature=224.224 | | Etotal =-12915.554 grad(E)=23.460 E(BOND)=1265.773 E(ANGL)=740.565 | | E(DIHE)=1506.757 E(IMPR)=185.567 E(VDW )=1312.279 E(ELEC)=-17978.732 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=49.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10008.338 E(kin)=2928.397 temperature=225.482 | | Etotal =-12936.736 grad(E)=23.439 E(BOND)=1199.365 E(ANGL)=773.741 | | E(DIHE)=1506.830 E(IMPR)=176.838 E(VDW )=1277.198 E(ELEC)=-17925.576 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=53.197 | | 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)=23.820 E(kin)=34.092 temperature=2.625 | | Etotal =34.188 grad(E)=0.312 E(BOND)=38.765 E(ANGL)=19.520 | | E(DIHE)=6.728 E(IMPR)=5.498 E(VDW )=41.838 E(ELEC)=47.079 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9904.569 E(kin)=2946.273 temperature=226.858 | | Etotal =-12850.842 grad(E)=23.641 E(BOND)=1207.051 E(ANGL)=790.086 | | E(DIHE)=1506.301 E(IMPR)=185.386 E(VDW )=1268.322 E(ELEC)=-17863.906 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=54.231 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.770 E(kin)=37.425 temperature=2.882 | | Etotal =107.452 grad(E)=0.381 E(BOND)=35.745 E(ANGL)=27.514 | | E(DIHE)=7.205 E(IMPR)=12.051 E(VDW )=33.732 E(ELEC)=83.089 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=4.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10059.811 E(kin)=2949.699 temperature=227.122 | | Etotal =-13009.510 grad(E)=22.921 E(BOND)=1188.555 E(ANGL)=753.345 | | E(DIHE)=1508.920 E(IMPR)=166.024 E(VDW )=1309.363 E(ELEC)=-17991.741 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=54.149 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10058.477 E(kin)=2929.435 temperature=225.562 | | Etotal =-12987.912 grad(E)=23.317 E(BOND)=1185.775 E(ANGL)=768.076 | | E(DIHE)=1514.997 E(IMPR)=172.498 E(VDW )=1274.319 E(ELEC)=-17958.733 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=53.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.370 E(kin)=25.422 temperature=1.957 | | Etotal =25.017 grad(E)=0.204 E(BOND)=30.590 E(ANGL)=15.577 | | E(DIHE)=3.555 E(IMPR)=6.155 E(VDW )=20.836 E(ELEC)=33.095 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9955.872 E(kin)=2940.661 temperature=226.426 | | Etotal =-12896.532 grad(E)=23.533 E(BOND)=1199.959 E(ANGL)=782.750 | | E(DIHE)=1509.200 E(IMPR)=181.090 E(VDW )=1270.321 E(ELEC)=-17895.515 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=53.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.073 E(kin)=34.817 temperature=2.681 | | Etotal =109.914 grad(E)=0.366 E(BOND)=35.557 E(ANGL)=26.329 | | E(DIHE)=7.458 E(IMPR)=12.098 E(VDW )=30.187 E(ELEC)=83.462 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=4.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10123.572 E(kin)=2906.024 temperature=223.759 | | Etotal =-13029.596 grad(E)=23.351 E(BOND)=1217.429 E(ANGL)=775.000 | | E(DIHE)=1503.554 E(IMPR)=180.071 E(VDW )=1315.223 E(ELEC)=-18079.442 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=55.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10068.460 E(kin)=2929.645 temperature=225.578 | | Etotal =-12998.105 grad(E)=23.316 E(BOND)=1197.126 E(ANGL)=771.346 | | E(DIHE)=1505.861 E(IMPR)=166.014 E(VDW )=1326.255 E(ELEC)=-18020.058 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=53.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.664 E(kin)=26.546 temperature=2.044 | | Etotal =41.561 grad(E)=0.218 E(BOND)=27.668 E(ANGL)=23.076 | | E(DIHE)=5.037 E(IMPR)=8.545 E(VDW )=21.450 E(ELEC)=30.839 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.006 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9984.019 E(kin)=2937.907 temperature=226.214 | | Etotal =-12921.925 grad(E)=23.479 E(BOND)=1199.251 E(ANGL)=779.899 | | E(DIHE)=1508.365 E(IMPR)=177.321 E(VDW )=1284.304 E(ELEC)=-17926.651 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=53.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.644 E(kin)=33.288 temperature=2.563 | | Etotal =106.897 grad(E)=0.348 E(BOND)=33.780 E(ANGL)=26.027 | | E(DIHE)=7.082 E(IMPR)=13.063 E(VDW )=37.217 E(ELEC)=91.490 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=4.196 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.00595 -0.01346 0.01685 ang. mom. [amu A/ps] : 34190.26277 86826.24063 13242.66058 kin. ener. [Kcal/mol] : 0.13028 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-10413.256 E(kin)=2592.814 temperature=199.642 | | Etotal =-13006.069 grad(E)=23.482 E(BOND)=1205.315 E(ANGL)=797.795 | | E(DIHE)=1503.554 E(IMPR)=192.917 E(VDW )=1315.223 E(ELEC)=-18079.442 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=55.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10750.527 E(kin)=2639.352 temperature=203.226 | | Etotal =-13389.879 grad(E)=22.275 E(BOND)=1129.071 E(ANGL)=721.858 | | E(DIHE)=1504.044 E(IMPR)=164.462 E(VDW )=1345.996 E(ELEC)=-18309.499 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10613.647 E(kin)=2639.450 temperature=203.233 | | Etotal =-13253.097 grad(E)=22.661 E(BOND)=1151.005 E(ANGL)=711.467 | | E(DIHE)=1503.940 E(IMPR)=170.145 E(VDW )=1334.055 E(ELEC)=-18180.527 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=54.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.716 E(kin)=22.151 temperature=1.706 | | Etotal =89.676 grad(E)=0.270 E(BOND)=28.314 E(ANGL)=16.735 | | E(DIHE)=2.978 E(IMPR)=8.712 E(VDW )=10.131 E(ELEC)=62.811 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10831.691 E(kin)=2574.115 temperature=198.203 | | Etotal =-13405.807 grad(E)=22.501 E(BOND)=1188.961 E(ANGL)=699.990 | | E(DIHE)=1496.071 E(IMPR)=171.364 E(VDW )=1402.824 E(ELEC)=-18418.949 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=52.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10785.439 E(kin)=2606.431 temperature=200.691 | | Etotal =-13391.871 grad(E)=22.282 E(BOND)=1140.638 E(ANGL)=697.774 | | E(DIHE)=1505.168 E(IMPR)=168.531 E(VDW )=1390.500 E(ELEC)=-18348.910 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=52.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.344 E(kin)=19.707 temperature=1.517 | | Etotal =31.714 grad(E)=0.228 E(BOND)=32.830 E(ANGL)=13.567 | | E(DIHE)=4.471 E(IMPR)=5.581 E(VDW )=15.950 E(ELEC)=36.258 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=1.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10699.543 E(kin)=2622.941 temperature=201.962 | | Etotal =-13322.484 grad(E)=22.471 E(BOND)=1145.821 E(ANGL)=704.621 | | E(DIHE)=1504.554 E(IMPR)=169.338 E(VDW )=1362.277 E(ELEC)=-18264.718 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=53.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.141 E(kin)=26.685 temperature=2.055 | | Etotal =96.635 grad(E)=0.314 E(BOND)=31.090 E(ANGL)=16.701 | | E(DIHE)=3.848 E(IMPR)=7.360 E(VDW )=31.225 E(ELEC)=98.581 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10863.434 E(kin)=2609.453 temperature=200.924 | | Etotal =-13472.886 grad(E)=21.967 E(BOND)=1174.857 E(ANGL)=671.636 | | E(DIHE)=1508.293 E(IMPR)=150.268 E(VDW )=1396.993 E(ELEC)=-18432.934 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=56.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10853.154 E(kin)=2601.474 temperature=200.309 | | Etotal =-13454.628 grad(E)=22.134 E(BOND)=1136.030 E(ANGL)=698.763 | | E(DIHE)=1498.967 E(IMPR)=162.900 E(VDW )=1396.384 E(ELEC)=-18401.403 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=52.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.578 E(kin)=17.093 temperature=1.316 | | Etotal =17.574 grad(E)=0.205 E(BOND)=33.681 E(ANGL)=13.619 | | E(DIHE)=4.563 E(IMPR)=6.814 E(VDW )=6.094 E(ELEC)=27.653 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10750.747 E(kin)=2615.785 temperature=201.411 | | Etotal =-13366.532 grad(E)=22.359 E(BOND)=1142.558 E(ANGL)=702.668 | | E(DIHE)=1502.692 E(IMPR)=167.192 E(VDW )=1373.646 E(ELEC)=-18310.280 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=53.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.482 E(kin)=25.971 temperature=2.000 | | Etotal =101.039 grad(E)=0.324 E(BOND)=32.309 E(ANGL)=15.981 | | E(DIHE)=4.873 E(IMPR)=7.798 E(VDW )=30.346 E(ELEC)=104.333 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=3.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10879.040 E(kin)=2594.632 temperature=199.782 | | Etotal =-13473.672 grad(E)=22.161 E(BOND)=1199.112 E(ANGL)=688.012 | | E(DIHE)=1490.773 E(IMPR)=172.971 E(VDW )=1449.476 E(ELEC)=-18531.132 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=55.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10862.727 E(kin)=2599.453 temperature=200.154 | | Etotal =-13462.180 grad(E)=22.122 E(BOND)=1136.289 E(ANGL)=698.058 | | E(DIHE)=1498.064 E(IMPR)=167.740 E(VDW )=1448.001 E(ELEC)=-18470.134 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=57.796 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.548 E(kin)=15.586 temperature=1.200 | | Etotal =16.981 grad(E)=0.118 E(BOND)=31.426 E(ANGL)=14.072 | | E(DIHE)=3.667 E(IMPR)=6.542 E(VDW )=13.647 E(ELEC)=36.240 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=4.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10778.742 E(kin)=2611.702 temperature=201.097 | | Etotal =-13390.444 grad(E)=22.300 E(BOND)=1140.990 E(ANGL)=701.515 | | E(DIHE)=1501.535 E(IMPR)=167.329 E(VDW )=1392.235 E(ELEC)=-18350.243 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=54.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.769 E(kin)=24.832 temperature=1.912 | | Etotal =97.181 grad(E)=0.304 E(BOND)=32.205 E(ANGL)=15.654 | | E(DIHE)=5.019 E(IMPR)=7.507 E(VDW )=42.117 E(ELEC)=115.254 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.00005 0.01061 -0.01062 ang. mom. [amu A/ps] :-185876.10337 10566.78198 -43231.26839 kin. ener. [Kcal/mol] : 0.05864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-11130.440 E(kin)=2326.532 temperature=179.139 | | Etotal =-13456.971 grad(E)=22.218 E(BOND)=1187.669 E(ANGL)=710.923 | | E(DIHE)=1490.773 E(IMPR)=178.202 E(VDW )=1449.476 E(ELEC)=-18531.132 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=55.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11535.938 E(kin)=2308.541 temperature=177.754 | | Etotal =-13844.479 grad(E)=20.648 E(BOND)=1116.990 E(ANGL)=613.208 | | E(DIHE)=1506.302 E(IMPR)=140.188 E(VDW )=1403.299 E(ELEC)=-18685.231 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=57.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11396.984 E(kin)=2321.588 temperature=178.759 | | Etotal =-13718.573 grad(E)=21.024 E(BOND)=1090.505 E(ANGL)=655.634 | | E(DIHE)=1496.603 E(IMPR)=158.652 E(VDW )=1417.247 E(ELEC)=-18595.088 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=55.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.308 E(kin)=31.158 temperature=2.399 | | Etotal =92.617 grad(E)=0.312 E(BOND)=34.892 E(ANGL)=20.845 | | E(DIHE)=3.703 E(IMPR)=8.836 E(VDW )=23.227 E(ELEC)=53.943 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=3.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11631.478 E(kin)=2261.063 temperature=174.098 | | Etotal =-13892.541 grad(E)=20.649 E(BOND)=1118.990 E(ANGL)=624.300 | | E(DIHE)=1494.269 E(IMPR)=159.310 E(VDW )=1426.742 E(ELEC)=-18770.552 | | E(HARM)=0.000 E(CDIH)=0.406 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)=-11593.669 E(kin)=2283.585 temperature=175.832 | | Etotal =-13877.253 grad(E)=20.616 E(BOND)=1072.484 E(ANGL)=635.088 | | E(DIHE)=1501.701 E(IMPR)=149.774 E(VDW )=1408.520 E(ELEC)=-18700.698 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=54.874 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.821 E(kin)=16.271 temperature=1.253 | | Etotal =26.821 grad(E)=0.193 E(BOND)=37.008 E(ANGL)=14.484 | | E(DIHE)=3.250 E(IMPR)=7.588 E(VDW )=10.057 E(ELEC)=37.491 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=3.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11495.327 E(kin)=2302.586 temperature=177.295 | | Etotal =-13797.913 grad(E)=20.820 E(BOND)=1081.494 E(ANGL)=645.361 | | E(DIHE)=1499.152 E(IMPR)=154.213 E(VDW )=1412.884 E(ELEC)=-18647.893 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=55.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.943 E(kin)=31.287 temperature=2.409 | | Etotal =104.612 grad(E)=0.330 E(BOND)=37.077 E(ANGL)=20.680 | | E(DIHE)=4.317 E(IMPR)=9.356 E(VDW )=18.421 E(ELEC)=70.328 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11630.166 E(kin)=2283.043 temperature=175.791 | | Etotal =-13913.210 grad(E)=20.421 E(BOND)=1087.067 E(ANGL)=626.660 | | E(DIHE)=1508.021 E(IMPR)=148.225 E(VDW )=1478.298 E(ELEC)=-18823.719 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=60.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11649.180 E(kin)=2272.788 temperature=175.001 | | Etotal =-13921.968 grad(E)=20.499 E(BOND)=1071.289 E(ANGL)=629.453 | | E(DIHE)=1506.675 E(IMPR)=153.047 E(VDW )=1453.099 E(ELEC)=-18793.270 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=56.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.450 E(kin)=17.212 temperature=1.325 | | Etotal =19.262 grad(E)=0.148 E(BOND)=28.692 E(ANGL)=9.892 | | E(DIHE)=4.504 E(IMPR)=6.174 E(VDW )=17.966 E(ELEC)=34.876 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11546.611 E(kin)=2292.654 temperature=176.531 | | Etotal =-13839.265 grad(E)=20.713 E(BOND)=1078.093 E(ANGL)=640.058 | | E(DIHE)=1501.660 E(IMPR)=153.824 E(VDW )=1426.289 E(ELEC)=-18696.352 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=55.621 | | 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)=128.688 E(kin)=30.800 temperature=2.372 | | Etotal =104.112 grad(E)=0.321 E(BOND)=34.843 E(ANGL)=19.338 | | E(DIHE)=5.636 E(IMPR)=8.448 E(VDW )=26.329 E(ELEC)=91.648 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11692.687 E(kin)=2282.103 temperature=175.718 | | Etotal =-13974.790 grad(E)=20.333 E(BOND)=1097.586 E(ANGL)=631.002 | | E(DIHE)=1508.212 E(IMPR)=153.205 E(VDW )=1509.215 E(ELEC)=-18922.002 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=45.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11665.365 E(kin)=2280.578 temperature=175.601 | | Etotal =-13945.943 grad(E)=20.456 E(BOND)=1065.786 E(ANGL)=628.395 | | E(DIHE)=1509.811 E(IMPR)=153.675 E(VDW )=1469.813 E(ELEC)=-18827.036 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=52.199 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.218 E(kin)=13.321 temperature=1.026 | | Etotal =17.756 grad(E)=0.146 E(BOND)=32.513 E(ANGL)=12.254 | | E(DIHE)=3.463 E(IMPR)=6.952 E(VDW )=27.227 E(ELEC)=41.658 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=4.754 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11576.299 E(kin)=2289.635 temperature=176.298 | | Etotal =-13865.934 grad(E)=20.649 E(BOND)=1075.016 E(ANGL)=637.142 | | E(DIHE)=1503.698 E(IMPR)=153.787 E(VDW )=1437.170 E(ELEC)=-18729.023 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=54.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.974 E(kin)=27.986 temperature=2.155 | | Etotal =101.696 grad(E)=0.308 E(BOND)=34.687 E(ANGL)=18.534 | | E(DIHE)=6.268 E(IMPR)=8.100 E(VDW )=32.564 E(ELEC)=99.677 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=4.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.02158 0.00931 0.00585 ang. mom. [amu A/ps] : 46665.48015 -46368.63046 -56632.33914 kin. ener. [Kcal/mol] : 0.15274 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-12022.911 E(kin)=1931.703 temperature=148.738 | | Etotal =-13954.614 grad(E)=20.440 E(BOND)=1091.724 E(ANGL)=652.367 | | E(DIHE)=1508.212 E(IMPR)=157.877 E(VDW )=1509.215 E(ELEC)=-18922.002 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=45.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12336.562 E(kin)=1958.114 temperature=150.772 | | Etotal =-14294.676 grad(E)=19.033 E(BOND)=1066.992 E(ANGL)=553.199 | | E(DIHE)=1514.380 E(IMPR)=128.308 E(VDW )=1512.393 E(ELEC)=-19131.052 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=60.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12219.808 E(kin)=1986.541 temperature=152.960 | | Etotal =-14206.349 grad(E)=19.359 E(BOND)=1023.563 E(ANGL)=575.584 | | E(DIHE)=1514.590 E(IMPR)=143.180 E(VDW )=1491.164 E(ELEC)=-19013.643 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=58.005 | | 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)=105.387 E(kin)=27.189 temperature=2.093 | | Etotal =91.098 grad(E)=0.306 E(BOND)=34.954 E(ANGL)=20.828 | | E(DIHE)=2.609 E(IMPR)=5.847 E(VDW )=22.437 E(ELEC)=59.530 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12437.055 E(kin)=1953.587 temperature=150.423 | | Etotal =-14390.643 grad(E)=19.016 E(BOND)=1080.283 E(ANGL)=537.536 | | E(DIHE)=1513.829 E(IMPR)=139.573 E(VDW )=1517.633 E(ELEC)=-19232.357 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=51.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12396.433 E(kin)=1960.583 temperature=150.962 | | Etotal =-14357.016 grad(E)=18.951 E(BOND)=1010.696 E(ANGL)=562.944 | | E(DIHE)=1517.105 E(IMPR)=141.817 E(VDW )=1501.370 E(ELEC)=-19143.740 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=51.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.074 E(kin)=13.799 temperature=1.062 | | Etotal =31.985 grad(E)=0.138 E(BOND)=32.510 E(ANGL)=16.408 | | E(DIHE)=2.674 E(IMPR)=4.732 E(VDW )=14.141 E(ELEC)=35.990 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=3.843 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12308.121 E(kin)=1973.562 temperature=151.961 | | Etotal =-14281.683 grad(E)=19.155 E(BOND)=1017.130 E(ANGL)=569.264 | | E(DIHE)=1515.848 E(IMPR)=142.499 E(VDW )=1496.267 E(ELEC)=-19078.692 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=54.895 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.895 E(kin)=25.165 temperature=1.938 | | Etotal =101.666 grad(E)=0.313 E(BOND)=34.361 E(ANGL)=19.785 | | E(DIHE)=2.926 E(IMPR)=5.362 E(VDW )=19.435 E(ELEC)=81.552 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12443.702 E(kin)=1954.473 temperature=150.491 | | Etotal =-14398.175 grad(E)=18.917 E(BOND)=1015.654 E(ANGL)=540.828 | | E(DIHE)=1508.866 E(IMPR)=141.359 E(VDW )=1557.316 E(ELEC)=-19221.375 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=57.767 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12453.035 E(kin)=1948.751 temperature=150.051 | | Etotal =-14401.786 grad(E)=18.818 E(BOND)=1001.089 E(ANGL)=562.036 | | E(DIHE)=1512.509 E(IMPR)=136.531 E(VDW )=1545.604 E(ELEC)=-19213.288 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=52.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.879 E(kin)=11.493 temperature=0.885 | | Etotal =11.902 grad(E)=0.111 E(BOND)=29.746 E(ANGL)=11.354 | | E(DIHE)=5.006 E(IMPR)=4.563 E(VDW )=10.788 E(ELEC)=28.532 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12356.425 E(kin)=1965.292 temperature=151.324 | | Etotal =-14321.717 grad(E)=19.043 E(BOND)=1011.783 E(ANGL)=566.855 | | E(DIHE)=1514.735 E(IMPR)=140.509 E(VDW )=1512.713 E(ELEC)=-19123.557 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=54.004 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.104 E(kin)=24.556 temperature=1.891 | | Etotal =100.714 grad(E)=0.308 E(BOND)=33.753 E(ANGL)=17.764 | | E(DIHE)=4.067 E(IMPR)=5.833 E(VDW )=28.836 E(ELEC)=93.440 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=4.852 | | 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 533439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12475.893 E(kin)=1939.167 temperature=149.313 | | Etotal =-14415.059 grad(E)=18.864 E(BOND)=1004.196 E(ANGL)=556.913 | | E(DIHE)=1516.630 E(IMPR)=134.933 E(VDW )=1548.868 E(ELEC)=-19232.082 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=53.332 | | 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)=-12472.982 E(kin)=1951.934 temperature=150.296 | | Etotal =-14424.916 grad(E)=18.753 E(BOND)=997.136 E(ANGL)=560.682 | | E(DIHE)=1509.753 E(IMPR)=137.562 E(VDW )=1542.262 E(ELEC)=-19227.225 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=53.419 | | 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)=16.160 E(kin)=13.059 temperature=1.005 | | Etotal =17.537 grad(E)=0.159 E(BOND)=29.881 E(ANGL)=12.029 | | E(DIHE)=4.031 E(IMPR)=5.661 E(VDW )=10.398 E(ELEC)=34.200 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=3.112 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12385.565 E(kin)=1961.952 temperature=151.067 | | Etotal =-14347.517 grad(E)=18.970 E(BOND)=1008.121 E(ANGL)=565.311 | | E(DIHE)=1513.489 E(IMPR)=139.773 E(VDW )=1520.100 E(ELEC)=-19149.474 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=53.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.342 E(kin)=22.986 temperature=1.770 | | Etotal =98.394 grad(E)=0.305 E(BOND)=33.435 E(ANGL)=16.733 | | E(DIHE)=4.596 E(IMPR)=5.929 E(VDW )=28.538 E(ELEC)=94.105 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=4.488 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.00194 0.02599 -0.01458 ang. mom. [amu A/ps] : -83395.07925 32931.20560 -79630.22425 kin. ener. [Kcal/mol] : 0.23221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-12806.477 E(kin)=1586.437 temperature=122.153 | | Etotal =-14392.914 grad(E)=18.998 E(BOND)=1004.196 E(ANGL)=576.157 | | E(DIHE)=1516.630 E(IMPR)=137.834 E(VDW )=1548.868 E(ELEC)=-19232.082 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=53.332 | | 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 535019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13115.326 E(kin)=1657.076 temperature=127.592 | | Etotal =-14772.402 grad(E)=17.361 E(BOND)=962.948 E(ANGL)=493.957 | | E(DIHE)=1507.179 E(IMPR)=135.424 E(VDW )=1539.007 E(ELEC)=-19470.346 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=58.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12983.624 E(kin)=1662.453 temperature=128.006 | | Etotal =-14646.077 grad(E)=17.813 E(BOND)=944.659 E(ANGL)=523.751 | | E(DIHE)=1513.678 E(IMPR)=136.132 E(VDW )=1509.894 E(ELEC)=-19329.250 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=53.513 | | 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)=99.671 E(kin)=24.393 temperature=1.878 | | Etotal =92.426 grad(E)=0.466 E(BOND)=27.473 E(ANGL)=16.410 | | E(DIHE)=3.486 E(IMPR)=5.096 E(VDW )=18.450 E(ELEC)=64.304 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=3.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13194.623 E(kin)=1610.856 temperature=124.033 | | Etotal =-14805.479 grad(E)=17.356 E(BOND)=999.123 E(ANGL)=497.862 | | E(DIHE)=1512.998 E(IMPR)=132.628 E(VDW )=1616.541 E(ELEC)=-19611.153 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=44.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13177.795 E(kin)=1631.933 temperature=125.656 | | Etotal =-14809.727 grad(E)=17.331 E(BOND)=935.332 E(ANGL)=499.247 | | E(DIHE)=1520.614 E(IMPR)=126.516 E(VDW )=1605.568 E(ELEC)=-19549.632 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=51.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.758 E(kin)=15.886 temperature=1.223 | | Etotal =21.657 grad(E)=0.218 E(BOND)=27.728 E(ANGL)=11.976 | | E(DIHE)=4.593 E(IMPR)=3.812 E(VDW )=22.787 E(ELEC)=45.652 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13080.709 E(kin)=1647.193 temperature=126.831 | | Etotal =-14727.902 grad(E)=17.572 E(BOND)=939.995 E(ANGL)=511.499 | | E(DIHE)=1517.146 E(IMPR)=131.324 E(VDW )=1557.731 E(ELEC)=-19439.441 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=52.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.240 E(kin)=25.623 temperature=1.973 | | Etotal =105.836 grad(E)=0.436 E(BOND)=27.992 E(ANGL)=18.880 | | E(DIHE)=5.352 E(IMPR)=6.585 E(VDW )=52.136 E(ELEC)=123.497 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13205.436 E(kin)=1627.517 temperature=125.316 | | Etotal =-14832.954 grad(E)=17.051 E(BOND)=966.759 E(ANGL)=488.344 | | E(DIHE)=1503.214 E(IMPR)=130.685 E(VDW )=1658.467 E(ELEC)=-19634.515 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=52.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13208.433 E(kin)=1624.962 temperature=125.119 | | Etotal =-14833.395 grad(E)=17.222 E(BOND)=932.701 E(ANGL)=490.564 | | E(DIHE)=1509.660 E(IMPR)=132.494 E(VDW )=1639.280 E(ELEC)=-19590.395 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=51.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.127 E(kin)=12.721 temperature=0.979 | | Etotal =15.282 grad(E)=0.242 E(BOND)=24.407 E(ANGL)=11.254 | | E(DIHE)=4.216 E(IMPR)=6.630 E(VDW )=15.344 E(ELEC)=26.902 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13123.284 E(kin)=1639.783 temperature=126.261 | | Etotal =-14763.066 grad(E)=17.455 E(BOND)=937.564 E(ANGL)=504.521 | | E(DIHE)=1514.650 E(IMPR)=131.714 E(VDW )=1584.914 E(ELEC)=-19489.759 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=52.023 | | 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)=116.012 E(kin)=24.525 temperature=1.888 | | Etotal =100.092 grad(E)=0.417 E(BOND)=27.070 E(ANGL)=19.423 | | E(DIHE)=6.122 E(IMPR)=6.623 E(VDW )=58.039 E(ELEC)=124.390 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13187.081 E(kin)=1635.641 temperature=125.942 | | Etotal =-14822.722 grad(E)=17.213 E(BOND)=954.639 E(ANGL)=490.017 | | E(DIHE)=1505.203 E(IMPR)=121.866 E(VDW )=1648.568 E(ELEC)=-19603.828 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=58.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13193.961 E(kin)=1621.412 temperature=124.846 | | Etotal =-14815.373 grad(E)=17.243 E(BOND)=930.892 E(ANGL)=498.956 | | E(DIHE)=1507.907 E(IMPR)=126.706 E(VDW )=1638.409 E(ELEC)=-19577.469 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=57.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.484 E(kin)=10.571 temperature=0.814 | | Etotal =12.437 grad(E)=0.131 E(BOND)=25.882 E(ANGL)=15.053 | | E(DIHE)=2.222 E(IMPR)=4.061 E(VDW )=7.281 E(ELEC)=28.409 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13140.953 E(kin)=1635.190 temperature=125.907 | | Etotal =-14776.143 grad(E)=17.402 E(BOND)=935.896 E(ANGL)=503.130 | | E(DIHE)=1512.965 E(IMPR)=130.462 E(VDW )=1598.288 E(ELEC)=-19511.687 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=53.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.113 E(kin)=23.287 temperature=1.793 | | Etotal =89.808 grad(E)=0.378 E(BOND)=26.933 E(ANGL)=18.585 | | E(DIHE)=6.154 E(IMPR)=6.460 E(VDW )=55.463 E(ELEC)=115.103 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.00487 0.02705 -0.01562 ang. mom. [amu A/ps] : -80461.83581 -2227.71934 94688.99112 kin. ener. [Kcal/mol] : 0.26016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-13512.785 E(kin)=1294.360 temperature=99.664 | | Etotal =-14807.145 grad(E)=17.300 E(BOND)=954.639 E(ANGL)=505.594 | | E(DIHE)=1505.203 E(IMPR)=121.866 E(VDW )=1648.568 E(ELEC)=-19603.828 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=58.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13845.830 E(kin)=1318.806 temperature=101.546 | | Etotal =-15164.635 grad(E)=15.592 E(BOND)=897.745 E(ANGL)=430.083 | | E(DIHE)=1506.938 E(IMPR)=121.084 E(VDW )=1707.033 E(ELEC)=-19888.715 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=59.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13716.783 E(kin)=1339.600 temperature=103.147 | | Etotal =-15056.383 grad(E)=16.035 E(BOND)=874.451 E(ANGL)=449.532 | | E(DIHE)=1506.008 E(IMPR)=124.354 E(VDW )=1654.498 E(ELEC)=-19724.296 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=57.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.619 E(kin)=22.427 temperature=1.727 | | Etotal =85.253 grad(E)=0.331 E(BOND)=30.600 E(ANGL)=19.283 | | E(DIHE)=2.407 E(IMPR)=4.868 E(VDW )=24.190 E(ELEC)=89.396 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=3.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13919.815 E(kin)=1300.299 temperature=100.121 | | Etotal =-15220.114 grad(E)=15.393 E(BOND)=904.132 E(ANGL)=441.335 | | E(DIHE)=1504.574 E(IMPR)=120.169 E(VDW )=1736.485 E(ELEC)=-19974.687 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=46.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13890.506 E(kin)=1307.033 temperature=100.639 | | Etotal =-15197.539 grad(E)=15.551 E(BOND)=862.929 E(ANGL)=438.508 | | E(DIHE)=1506.708 E(IMPR)=122.950 E(VDW )=1728.901 E(ELEC)=-19911.392 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=52.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.761 E(kin)=11.257 temperature=0.867 | | Etotal =20.338 grad(E)=0.159 E(BOND)=26.887 E(ANGL)=10.451 | | E(DIHE)=1.907 E(IMPR)=4.677 E(VDW )=9.013 E(ELEC)=34.843 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13803.644 E(kin)=1323.317 temperature=101.893 | | Etotal =-15126.961 grad(E)=15.793 E(BOND)=868.690 E(ANGL)=444.020 | | E(DIHE)=1506.358 E(IMPR)=123.652 E(VDW )=1691.700 E(ELEC)=-19817.844 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=55.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.237 E(kin)=24.083 temperature=1.854 | | Etotal =93.926 grad(E)=0.355 E(BOND)=29.374 E(ANGL)=16.460 | | E(DIHE)=2.199 E(IMPR)=4.825 E(VDW )=41.438 E(ELEC)=115.560 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=4.593 | | 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 540762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13914.383 E(kin)=1304.205 temperature=100.422 | | Etotal =-15218.588 grad(E)=15.452 E(BOND)=881.456 E(ANGL)=426.725 | | E(DIHE)=1510.153 E(IMPR)=119.241 E(VDW )=1685.830 E(ELEC)=-19901.481 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=57.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13926.566 E(kin)=1298.385 temperature=99.974 | | Etotal =-15224.951 grad(E)=15.450 E(BOND)=856.119 E(ANGL)=432.471 | | E(DIHE)=1511.598 E(IMPR)=118.443 E(VDW )=1697.692 E(ELEC)=-19895.671 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=52.834 | | 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)=8.578 E(kin)=11.422 temperature=0.880 | | Etotal =13.941 grad(E)=0.164 E(BOND)=23.164 E(ANGL)=10.453 | | E(DIHE)=3.581 E(IMPR)=5.088 E(VDW )=13.950 E(ELEC)=24.135 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=4.458 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13844.618 E(kin)=1315.006 temperature=101.253 | | Etotal =-15159.624 grad(E)=15.679 E(BOND)=864.500 E(ANGL)=440.170 | | E(DIHE)=1508.105 E(IMPR)=121.916 E(VDW )=1693.697 E(ELEC)=-19843.787 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=54.342 | | E(COUP)=0.000 E(CARB)=0.000 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)=109.227 E(kin)=23.838 temperature=1.836 | | Etotal =89.889 grad(E)=0.345 E(BOND)=28.093 E(ANGL)=15.706 | | E(DIHE)=3.688 E(IMPR)=5.493 E(VDW )=34.894 E(ELEC)=102.190 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=4.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13924.930 E(kin)=1286.682 temperature=99.072 | | Etotal =-15211.611 grad(E)=15.629 E(BOND)=872.634 E(ANGL)=436.781 | | E(DIHE)=1517.020 E(IMPR)=120.000 E(VDW )=1754.727 E(ELEC)=-19968.103 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=53.819 | | 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)=-13916.842 E(kin)=1299.827 temperature=100.085 | | Etotal =-15216.669 grad(E)=15.485 E(BOND)=856.122 E(ANGL)=439.429 | | E(DIHE)=1511.460 E(IMPR)=118.619 E(VDW )=1703.735 E(ELEC)=-19901.748 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=54.308 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.152 E(kin)=8.076 temperature=0.622 | | Etotal =9.124 grad(E)=0.146 E(BOND)=24.200 E(ANGL)=9.752 | | E(DIHE)=2.938 E(IMPR)=4.490 E(VDW )=28.712 E(ELEC)=45.576 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=2.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13862.674 E(kin)=1311.211 temperature=100.961 | | Etotal =-15173.885 grad(E)=15.630 E(BOND)=862.405 E(ANGL)=439.985 | | E(DIHE)=1508.944 E(IMPR)=121.092 E(VDW )=1696.206 E(ELEC)=-19858.277 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=54.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.651 E(kin)=22.039 temperature=1.697 | | Etotal =81.798 grad(E)=0.319 E(BOND)=27.413 E(ANGL)=14.453 | | E(DIHE)=3.804 E(IMPR)=5.451 E(VDW )=33.737 E(ELEC)=94.770 | | E(HARM)=0.000 E(CDIH)=0.574 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] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.02450 0.00357 -0.00899 ang. mom. [amu A/ps] : 10338.24456 28514.94295 -60585.20854 kin. ener. [Kcal/mol] : 0.18065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-14216.626 E(kin)=994.985 temperature=76.612 | | Etotal =-15211.611 grad(E)=15.629 E(BOND)=872.634 E(ANGL)=436.781 | | E(DIHE)=1517.020 E(IMPR)=120.000 E(VDW )=1754.727 E(ELEC)=-19968.103 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=53.819 | | 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 541899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14583.526 E(kin)=983.156 temperature=75.701 | | Etotal =-15566.683 grad(E)=13.534 E(BOND)=794.773 E(ANGL)=369.772 | | E(DIHE)=1514.552 E(IMPR)=107.629 E(VDW )=1745.249 E(ELEC)=-20154.380 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=54.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14453.951 E(kin)=1018.301 temperature=78.408 | | Etotal =-15472.252 grad(E)=13.917 E(BOND)=795.966 E(ANGL)=389.344 | | E(DIHE)=1514.442 E(IMPR)=112.848 E(VDW )=1710.659 E(ELEC)=-20051.194 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=54.425 | | 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)=111.148 E(kin)=28.116 temperature=2.165 | | Etotal =90.279 grad(E)=0.478 E(BOND)=27.429 E(ANGL)=21.652 | | E(DIHE)=2.738 E(IMPR)=3.549 E(VDW )=21.062 E(ELEC)=62.607 | | E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=3.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14644.276 E(kin)=975.295 temperature=75.096 | | Etotal =-15619.572 grad(E)=13.144 E(BOND)=810.376 E(ANGL)=367.950 | | E(DIHE)=1513.132 E(IMPR)=113.960 E(VDW )=1831.670 E(ELEC)=-20307.629 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=49.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14614.382 E(kin)=981.189 temperature=75.550 | | Etotal =-15595.571 grad(E)=13.404 E(BOND)=784.866 E(ANGL)=375.659 | | E(DIHE)=1514.594 E(IMPR)=108.124 E(VDW )=1770.473 E(ELEC)=-20201.823 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=51.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.897 E(kin)=12.481 temperature=0.961 | | Etotal =24.092 grad(E)=0.276 E(BOND)=19.347 E(ANGL)=9.732 | | E(DIHE)=3.748 E(IMPR)=3.617 E(VDW )=26.210 E(ELEC)=53.029 | | E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14534.166 E(kin)=999.745 temperature=76.979 | | Etotal =-15533.912 grad(E)=13.660 E(BOND)=790.416 E(ANGL)=382.502 | | E(DIHE)=1514.518 E(IMPR)=110.486 E(VDW )=1740.566 E(ELEC)=-20126.509 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=52.874 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.269 E(kin)=28.591 temperature=2.201 | | Etotal =90.373 grad(E)=0.467 E(BOND)=24.375 E(ANGL)=18.126 | | E(DIHE)=3.283 E(IMPR)=4.292 E(VDW )=38.206 E(ELEC)=95.069 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=3.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14621.704 E(kin)=994.893 temperature=76.605 | | Etotal =-15616.596 grad(E)=13.017 E(BOND)=795.644 E(ANGL)=367.135 | | E(DIHE)=1507.359 E(IMPR)=107.534 E(VDW )=1727.280 E(ELEC)=-20180.753 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=56.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14638.473 E(kin)=971.598 temperature=74.812 | | Etotal =-15610.071 grad(E)=13.331 E(BOND)=782.607 E(ANGL)=368.964 | | E(DIHE)=1509.330 E(IMPR)=108.860 E(VDW )=1791.305 E(ELEC)=-20225.288 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=52.836 | | 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)=9.020 E(kin)=12.531 temperature=0.965 | | Etotal =15.628 grad(E)=0.211 E(BOND)=19.940 E(ANGL)=9.752 | | E(DIHE)=3.325 E(IMPR)=3.370 E(VDW )=34.595 E(ELEC)=50.532 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14568.935 E(kin)=990.363 temperature=76.256 | | Etotal =-15559.298 grad(E)=13.551 E(BOND)=787.813 E(ANGL)=377.989 | | E(DIHE)=1512.788 E(IMPR)=109.944 E(VDW )=1757.479 E(ELEC)=-20159.435 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.872 E(kin)=27.810 temperature=2.141 | | Etotal =82.554 grad(E)=0.429 E(BOND)=23.284 E(ANGL)=17.072 | | E(DIHE)=4.105 E(IMPR)=4.080 E(VDW )=44.093 E(ELEC)=95.105 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=3.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14613.030 E(kin)=974.519 temperature=75.036 | | Etotal =-15587.550 grad(E)=13.461 E(BOND)=808.901 E(ANGL)=379.148 | | E(DIHE)=1503.959 E(IMPR)=105.456 E(VDW )=1751.018 E(ELEC)=-20195.277 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=57.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14626.196 E(kin)=972.911 temperature=74.913 | | Etotal =-15599.107 grad(E)=13.368 E(BOND)=777.131 E(ANGL)=370.622 | | E(DIHE)=1504.118 E(IMPR)=108.897 E(VDW )=1734.103 E(ELEC)=-20148.637 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=53.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.744 E(kin)=9.394 temperature=0.723 | | Etotal =12.364 grad(E)=0.152 E(BOND)=19.674 E(ANGL)=10.778 | | E(DIHE)=1.338 E(IMPR)=2.956 E(VDW )=9.353 E(ELEC)=27.234 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.912 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14583.250 E(kin)=986.000 temperature=75.920 | | Etotal =-15569.250 grad(E)=13.505 E(BOND)=785.143 E(ANGL)=376.147 | | E(DIHE)=1510.621 E(IMPR)=109.682 E(VDW )=1751.635 E(ELEC)=-20156.736 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=52.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.225 E(kin)=25.675 temperature=1.977 | | Etotal =73.802 grad(E)=0.388 E(BOND)=22.908 E(ANGL)=16.057 | | E(DIHE)=5.214 E(IMPR)=3.857 E(VDW )=39.780 E(ELEC)=83.612 | | E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : 0.01435 -0.00654 0.00464 ang. mom. [amu A/ps] : 13442.86265 -74365.90912 59229.74273 kin. ener. [Kcal/mol] : 0.07038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-14935.088 E(kin)=652.461 temperature=50.238 | | Etotal =-15587.550 grad(E)=13.461 E(BOND)=808.901 E(ANGL)=379.148 | | E(DIHE)=1503.959 E(IMPR)=105.456 E(VDW )=1751.018 E(ELEC)=-20195.277 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=57.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15279.448 E(kin)=667.878 temperature=51.426 | | Etotal =-15947.326 grad(E)=11.069 E(BOND)=730.018 E(ANGL)=306.819 | | E(DIHE)=1506.178 E(IMPR)=90.224 E(VDW )=1788.861 E(ELEC)=-20422.990 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=52.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15144.779 E(kin)=691.492 temperature=53.244 | | Etotal =-15836.271 grad(E)=11.592 E(BOND)=725.452 E(ANGL)=324.562 | | E(DIHE)=1504.562 E(IMPR)=96.170 E(VDW )=1743.748 E(ELEC)=-20284.553 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=52.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.126 E(kin)=21.163 temperature=1.630 | | Etotal =90.331 grad(E)=0.512 E(BOND)=23.316 E(ANGL)=15.395 | | E(DIHE)=1.474 E(IMPR)=3.371 E(VDW )=21.635 E(ELEC)=76.566 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15353.910 E(kin)=651.186 temperature=50.140 | | Etotal =-16005.097 grad(E)=10.664 E(BOND)=728.218 E(ANGL)=297.396 | | E(DIHE)=1510.269 E(IMPR)=95.905 E(VDW )=1860.684 E(ELEC)=-20547.517 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=49.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15322.245 E(kin)=657.909 temperature=50.658 | | Etotal =-15980.154 grad(E)=10.884 E(BOND)=713.744 E(ANGL)=308.651 | | E(DIHE)=1505.704 E(IMPR)=95.604 E(VDW )=1841.331 E(ELEC)=-20495.734 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=49.610 | | 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)=20.429 E(kin)=8.821 temperature=0.679 | | Etotal =20.144 grad(E)=0.202 E(BOND)=18.416 E(ANGL)=7.495 | | E(DIHE)=2.918 E(IMPR)=2.579 E(VDW )=23.339 E(ELEC)=43.566 | | E(HARM)=0.000 E(CDIH)=0.305 E(NCS )=0.000 E(NOE )=1.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15233.512 E(kin)=674.701 temperature=51.951 | | Etotal =-15908.213 grad(E)=11.238 E(BOND)=719.598 E(ANGL)=316.606 | | E(DIHE)=1505.133 E(IMPR)=95.887 E(VDW )=1792.539 E(ELEC)=-20390.143 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=51.207 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.653 E(kin)=23.341 temperature=1.797 | | Etotal =97.254 grad(E)=0.526 E(BOND)=21.810 E(ANGL)=14.488 | | E(DIHE)=2.381 E(IMPR)=3.015 E(VDW )=53.731 E(ELEC)=122.595 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=2.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15333.935 E(kin)=657.416 temperature=50.620 | | Etotal =-15991.351 grad(E)=10.704 E(BOND)=724.681 E(ANGL)=299.892 | | E(DIHE)=1509.914 E(IMPR)=93.051 E(VDW )=1836.252 E(ELEC)=-20510.581 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=54.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15345.635 E(kin)=647.123 temperature=49.827 | | Etotal =-15992.758 grad(E)=10.787 E(BOND)=709.879 E(ANGL)=309.296 | | E(DIHE)=1509.891 E(IMPR)=93.401 E(VDW )=1843.611 E(ELEC)=-20510.132 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=50.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.746 E(kin)=6.747 temperature=0.520 | | Etotal =10.998 grad(E)=0.126 E(BOND)=15.740 E(ANGL)=6.042 | | E(DIHE)=2.231 E(IMPR)=3.049 E(VDW )=8.983 E(ELEC)=26.137 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=2.290 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15270.887 E(kin)=665.508 temperature=51.243 | | Etotal =-15936.394 grad(E)=11.088 E(BOND)=716.358 E(ANGL)=314.170 | | E(DIHE)=1506.719 E(IMPR)=95.058 E(VDW )=1809.563 E(ELEC)=-20430.140 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=50.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.047 E(kin)=23.396 temperature=1.801 | | Etotal =89.075 grad(E)=0.485 E(BOND)=20.511 E(ANGL)=12.805 | | E(DIHE)=3.236 E(IMPR)=3.245 E(VDW )=50.311 E(ELEC)=115.961 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15310.276 E(kin)=645.284 temperature=49.686 | | Etotal =-15955.561 grad(E)=10.874 E(BOND)=746.490 E(ANGL)=318.291 | | E(DIHE)=1507.293 E(IMPR)=93.893 E(VDW )=1841.880 E(ELEC)=-20514.834 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=50.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15325.356 E(kin)=646.179 temperature=49.755 | | Etotal =-15971.535 grad(E)=10.866 E(BOND)=710.184 E(ANGL)=308.971 | | E(DIHE)=1507.659 E(IMPR)=95.362 E(VDW )=1828.523 E(ELEC)=-20475.946 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=52.678 | | 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)=8.937 E(kin)=4.080 temperature=0.314 | | Etotal =10.662 grad(E)=0.093 E(BOND)=17.855 E(ANGL)=7.670 | | E(DIHE)=2.359 E(IMPR)=2.377 E(VDW )=7.875 E(ELEC)=19.788 | | E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15284.504 E(kin)=660.676 temperature=50.871 | | Etotal =-15945.179 grad(E)=11.032 E(BOND)=714.814 E(ANGL)=312.870 | | E(DIHE)=1506.954 E(IMPR)=95.134 E(VDW )=1814.303 E(ELEC)=-20441.591 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=51.352 | | E(COUP)=0.000 E(CARB)=0.000 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)=97.440 E(kin)=22.017 temperature=1.695 | | Etotal =78.808 grad(E)=0.433 E(BOND)=20.059 E(ANGL)=11.948 | | E(DIHE)=3.067 E(IMPR)=3.054 E(VDW )=44.512 E(ELEC)=102.842 | | E(HARM)=0.000 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=2.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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 4357 SELRPN: 532 atoms have been selected out of 4357 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 4357 SELRPN: 532 atoms have been selected out of 4357 SELRPN: 532 atoms have been selected out of 4357 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 SELRPN: 4357 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 SELRPN: 2 atoms have been selected out of 4357 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 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 SELRPN: 6 atoms have been selected out of 4357 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 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 SELRPN: 1 atoms have been selected out of 4357 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 62 atoms have been selected out of 4357 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 SELRPN: 67 atoms have been selected out of 4357 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4357 atoms have been selected out of 4357 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= 13071 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 velocity [A/ps] : -0.00558 -0.00029 -0.01383 ang. mom. [amu A/ps] : 12792.00978 38369.72122 25882.93957 kin. ener. [Kcal/mol] : 0.05789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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)=-15633.793 E(kin)=321.768 temperature=24.776 | | Etotal =-15955.561 grad(E)=10.874 E(BOND)=746.490 E(ANGL)=318.291 | | E(DIHE)=1507.293 E(IMPR)=93.893 E(VDW )=1841.880 E(ELEC)=-20514.834 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=50.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15974.347 E(kin)=339.561 temperature=26.146 | | Etotal =-16313.908 grad(E)=7.688 E(BOND)=659.744 E(ANGL)=250.363 | | E(DIHE)=1502.328 E(IMPR)=83.567 E(VDW )=1867.276 E(ELEC)=-20729.330 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=51.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15849.325 E(kin)=366.482 temperature=28.218 | | Etotal =-16215.807 grad(E)=8.302 E(BOND)=647.869 E(ANGL)=262.409 | | E(DIHE)=1501.624 E(IMPR)=86.312 E(VDW )=1829.989 E(ELEC)=-20595.240 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=50.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.772 E(kin)=23.556 temperature=1.814 | | Etotal =88.002 grad(E)=0.708 E(BOND)=21.930 E(ANGL)=15.498 | | E(DIHE)=1.300 E(IMPR)=2.674 E(VDW )=14.258 E(ELEC)=72.133 | | E(HARM)=0.000 E(CDIH)=0.319 E(NCS )=0.000 E(NOE )=1.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16031.279 E(kin)=327.251 temperature=25.198 | | Etotal =-16358.530 grad(E)=7.199 E(BOND)=658.218 E(ANGL)=235.787 | | E(DIHE)=1503.223 E(IMPR)=83.758 E(VDW )=1933.316 E(ELEC)=-20823.302 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=49.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16008.830 E(kin)=331.283 temperature=25.508 | | Etotal =-16340.112 grad(E)=7.449 E(BOND)=638.582 E(ANGL)=246.594 | | E(DIHE)=1502.412 E(IMPR)=82.165 E(VDW )=1900.445 E(ELEC)=-20761.589 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=50.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.877 E(kin)=7.442 temperature=0.573 | | Etotal =14.563 grad(E)=0.317 E(BOND)=17.762 E(ANGL)=6.889 | | E(DIHE)=1.282 E(IMPR)=2.304 E(VDW )=14.123 E(ELEC)=31.978 | | E(HARM)=0.000 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=1.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15929.078 E(kin)=348.882 temperature=26.863 | | Etotal =-16277.960 grad(E)=7.876 E(BOND)=643.225 E(ANGL)=254.502 | | E(DIHE)=1502.018 E(IMPR)=84.239 E(VDW )=1865.217 E(ELEC)=-20678.414 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=50.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.840 E(kin)=24.797 temperature=1.909 | | Etotal =88.550 grad(E)=0.695 E(BOND)=20.488 E(ANGL)=14.365 | | E(DIHE)=1.350 E(IMPR)=3.245 E(VDW )=37.978 E(ELEC)=100.155 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=1.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16020.857 E(kin)=331.031 temperature=25.489 | | Etotal =-16351.888 grad(E)=7.168 E(BOND)=647.141 E(ANGL)=237.878 | | E(DIHE)=1505.262 E(IMPR)=83.458 E(VDW )=1876.645 E(ELEC)=-20753.569 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=50.389 | | 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)=-16027.398 E(kin)=323.490 temperature=24.908 | | Etotal =-16350.889 grad(E)=7.354 E(BOND)=636.911 E(ANGL)=246.890 | | E(DIHE)=1504.787 E(IMPR)=84.043 E(VDW )=1903.298 E(ELEC)=-20777.381 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=49.625 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.690 E(kin)=4.790 temperature=0.369 | | Etotal =6.128 grad(E)=0.165 E(BOND)=16.357 E(ANGL)=4.011 | | E(DIHE)=1.249 E(IMPR)=1.940 E(VDW )=19.518 E(ELEC)=27.526 | | E(HARM)=0.000 E(CDIH)=0.126 E(NCS )=0.000 E(NOE )=1.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15961.851 E(kin)=340.418 temperature=26.212 | | Etotal =-16302.269 grad(E)=7.702 E(BOND)=641.121 E(ANGL)=251.965 | | E(DIHE)=1502.941 E(IMPR)=84.174 E(VDW )=1877.911 E(ELEC)=-20711.403 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=50.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.975 E(kin)=23.682 temperature=1.823 | | Etotal =80.137 grad(E)=0.626 E(BOND)=19.439 E(ANGL)=12.482 | | E(DIHE)=1.854 E(IMPR)=2.878 E(VDW )=37.561 E(ELEC)=95.480 | | E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=1.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15997.595 E(kin)=320.300 temperature=24.663 | | Etotal =-16317.895 grad(E)=7.556 E(BOND)=654.755 E(ANGL)=256.261 | | E(DIHE)=1503.840 E(IMPR)=80.600 E(VDW )=1836.615 E(ELEC)=-20703.034 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=51.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16011.486 E(kin)=321.653 temperature=24.767 | | Etotal =-16333.139 grad(E)=7.447 E(BOND)=635.591 E(ANGL)=246.438 | | E(DIHE)=1503.598 E(IMPR)=83.707 E(VDW )=1847.730 E(ELEC)=-20702.314 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=51.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.154 E(kin)=3.037 temperature=0.234 | | Etotal =8.489 grad(E)=0.094 E(BOND)=16.198 E(ANGL)=4.542 | | E(DIHE)=1.203 E(IMPR)=2.194 E(VDW )=9.440 E(ELEC)=21.016 | | E(HARM)=0.000 E(CDIH)=0.301 E(NCS )=0.000 E(NOE )=1.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15974.260 E(kin)=335.727 temperature=25.850 | | Etotal =-16309.987 grad(E)=7.638 E(BOND)=639.738 E(ANGL)=250.583 | | E(DIHE)=1503.105 E(IMPR)=84.057 E(VDW )=1870.366 E(ELEC)=-20709.131 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.121 E(kin)=22.113 temperature=1.703 | | Etotal =70.803 grad(E)=0.555 E(BOND)=18.834 E(ANGL)=11.302 | | E(DIHE)=1.738 E(IMPR)=2.731 E(VDW )=35.372 E(ELEC)=83.446 | | E(HARM)=0.000 E(CDIH)=0.259 E(NCS )=0.000 E(NOE )=1.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.65350 -8.72804 -27.07261 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= 13071 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16317.895 grad(E)=7.556 E(BOND)=654.755 E(ANGL)=256.261 | | E(DIHE)=1503.840 E(IMPR)=80.600 E(VDW )=1836.615 E(ELEC)=-20703.034 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=51.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16325.294 grad(E)=7.244 E(BOND)=651.061 E(ANGL)=252.887 | | E(DIHE)=1503.820 E(IMPR)=80.149 E(VDW )=1836.522 E(ELEC)=-20702.762 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=51.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16377.735 grad(E)=4.755 E(BOND)=622.800 E(ANGL)=229.833 | | E(DIHE)=1503.682 E(IMPR)=77.771 E(VDW )=1835.796 E(ELEC)=-20700.311 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=51.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16408.697 grad(E)=4.261 E(BOND)=596.626 E(ANGL)=220.123 | | E(DIHE)=1503.591 E(IMPR)=80.074 E(VDW )=1835.067 E(ELEC)=-20696.486 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=51.494 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16425.173 grad(E)=6.263 E(BOND)=574.215 E(ANGL)=215.514 | | E(DIHE)=1503.859 E(IMPR)=88.177 E(VDW )=1833.830 E(ELEC)=-20692.818 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=51.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16428.891 grad(E)=4.197 E(BOND)=579.216 E(ANGL)=216.514 | | E(DIHE)=1503.756 E(IMPR)=79.262 E(VDW )=1834.163 E(ELEC)=-20693.920 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=51.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16452.611 grad(E)=2.050 E(BOND)=565.772 E(ANGL)=210.488 | | E(DIHE)=1503.686 E(IMPR)=74.341 E(VDW )=1832.741 E(ELEC)=-20691.587 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=51.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16453.710 grad(E)=2.342 E(BOND)=564.591 E(ANGL)=209.906 | | E(DIHE)=1503.681 E(IMPR)=74.745 E(VDW )=1832.418 E(ELEC)=-20690.967 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=51.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16462.831 grad(E)=2.039 E(BOND)=560.312 E(ANGL)=208.617 | | E(DIHE)=1503.318 E(IMPR)=73.951 E(VDW )=1831.247 E(ELEC)=-20691.959 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=50.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16463.137 grad(E)=2.433 E(BOND)=559.693 E(ANGL)=208.536 | | E(DIHE)=1503.250 E(IMPR)=74.915 E(VDW )=1831.004 E(ELEC)=-20692.178 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=50.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16475.092 grad(E)=2.151 E(BOND)=555.530 E(ANGL)=206.555 | | E(DIHE)=1502.996 E(IMPR)=74.190 E(VDW )=1829.490 E(ELEC)=-20695.357 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=50.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16476.016 grad(E)=2.801 E(BOND)=555.118 E(ANGL)=206.334 | | E(DIHE)=1502.917 E(IMPR)=75.665 E(VDW )=1829.000 E(ELEC)=-20696.517 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=50.739 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16487.498 grad(E)=2.501 E(BOND)=554.406 E(ANGL)=204.725 | | E(DIHE)=1502.979 E(IMPR)=74.103 E(VDW )=1827.245 E(ELEC)=-20702.376 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=50.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16487.634 grad(E)=2.240 E(BOND)=554.181 E(ANGL)=204.705 | | E(DIHE)=1502.965 E(IMPR)=73.518 E(VDW )=1827.387 E(ELEC)=-20701.807 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=50.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16497.911 grad(E)=1.808 E(BOND)=553.604 E(ANGL)=202.646 | | E(DIHE)=1502.714 E(IMPR)=72.690 E(VDW )=1826.220 E(ELEC)=-20707.086 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=50.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16499.681 grad(E)=2.580 E(BOND)=554.687 E(ANGL)=202.193 | | E(DIHE)=1502.589 E(IMPR)=74.291 E(VDW )=1825.646 E(ELEC)=-20710.345 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=50.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-16513.075 grad(E)=2.821 E(BOND)=557.336 E(ANGL)=199.423 | | E(DIHE)=1502.232 E(IMPR)=76.039 E(VDW )=1824.408 E(ELEC)=-20723.519 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=50.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16513.244 grad(E)=3.160 E(BOND)=557.990 E(ANGL)=199.307 | | E(DIHE)=1502.192 E(IMPR)=77.128 E(VDW )=1824.317 E(ELEC)=-20725.168 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=50.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16524.306 grad(E)=3.042 E(BOND)=563.455 E(ANGL)=198.837 | | E(DIHE)=1502.468 E(IMPR)=78.110 E(VDW )=1824.173 E(ELEC)=-20742.408 | | E(HARM)=0.000 E(CDIH)=0.583 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16524.696 grad(E)=2.521 E(BOND)=562.181 E(ANGL)=198.640 | | E(DIHE)=1502.416 E(IMPR)=76.647 E(VDW )=1824.114 E(ELEC)=-20739.733 | | E(HARM)=0.000 E(CDIH)=0.582 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16534.567 grad(E)=1.578 E(BOND)=564.449 E(ANGL)=197.929 | | E(DIHE)=1502.458 E(IMPR)=74.271 E(VDW )=1824.161 E(ELEC)=-20749.096 | | E(HARM)=0.000 E(CDIH)=0.742 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16535.986 grad(E)=2.013 E(BOND)=567.099 E(ANGL)=198.065 | | E(DIHE)=1502.499 E(IMPR)=74.780 E(VDW )=1824.355 E(ELEC)=-20754.220 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=50.560 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16541.439 grad(E)=2.232 E(BOND)=569.748 E(ANGL)=196.645 | | E(DIHE)=1502.366 E(IMPR)=74.781 E(VDW )=1824.717 E(ELEC)=-20761.236 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=50.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-16541.781 grad(E)=1.752 E(BOND)=568.870 E(ANGL)=196.732 | | E(DIHE)=1502.385 E(IMPR)=73.972 E(VDW )=1824.613 E(ELEC)=-20759.868 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=50.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16546.679 grad(E)=1.585 E(BOND)=568.535 E(ANGL)=195.346 | | E(DIHE)=1501.854 E(IMPR)=74.330 E(VDW )=1824.670 E(ELEC)=-20762.779 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=50.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16546.746 grad(E)=1.779 E(BOND)=568.618 E(ANGL)=195.241 | | E(DIHE)=1501.788 E(IMPR)=74.728 E(VDW )=1824.691 E(ELEC)=-20763.160 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=50.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16553.836 grad(E)=1.333 E(BOND)=566.230 E(ANGL)=194.279 | | E(DIHE)=1501.851 E(IMPR)=73.888 E(VDW )=1824.704 E(ELEC)=-20765.977 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=50.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16555.423 grad(E)=1.913 E(BOND)=565.499 E(ANGL)=194.316 | | E(DIHE)=1501.924 E(IMPR)=74.943 E(VDW )=1824.875 E(ELEC)=-20768.075 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=50.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-16563.422 grad(E)=1.818 E(BOND)=562.722 E(ANGL)=195.002 | | E(DIHE)=1502.111 E(IMPR)=74.889 E(VDW )=1825.621 E(ELEC)=-20774.778 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=50.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16563.471 grad(E)=1.680 E(BOND)=562.741 E(ANGL)=194.833 | | E(DIHE)=1502.093 E(IMPR)=74.603 E(VDW )=1825.540 E(ELEC)=-20774.292 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=50.208 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16566.706 grad(E)=2.579 E(BOND)=561.339 E(ANGL)=194.788 | | E(DIHE)=1502.281 E(IMPR)=76.751 E(VDW )=1826.226 E(ELEC)=-20778.834 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=49.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16567.667 grad(E)=1.658 E(BOND)=561.282 E(ANGL)=194.539 | | E(DIHE)=1502.211 E(IMPR)=74.896 E(VDW )=1825.957 E(ELEC)=-20777.367 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16570.613 grad(E)=1.865 E(BOND)=560.405 E(ANGL)=194.396 | | E(DIHE)=1502.322 E(IMPR)=75.285 E(VDW )=1826.283 E(ELEC)=-20779.880 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=49.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16570.863 grad(E)=1.411 E(BOND)=560.423 E(ANGL)=194.311 | | E(DIHE)=1502.294 E(IMPR)=74.623 E(VDW )=1826.194 E(ELEC)=-20779.332 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=49.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16574.366 grad(E)=1.091 E(BOND)=559.551 E(ANGL)=193.913 | | E(DIHE)=1502.472 E(IMPR)=74.041 E(VDW )=1826.523 E(ELEC)=-20781.381 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=49.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-16575.637 grad(E)=1.676 E(BOND)=559.251 E(ANGL)=193.893 | | E(DIHE)=1502.682 E(IMPR)=74.711 E(VDW )=1826.953 E(ELEC)=-20783.552 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=49.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16580.860 grad(E)=1.569 E(BOND)=560.031 E(ANGL)=194.293 | | E(DIHE)=1502.900 E(IMPR)=74.389 E(VDW )=1828.215 E(ELEC)=-20790.905 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=49.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16580.906 grad(E)=1.722 E(BOND)=560.231 E(ANGL)=194.410 | | E(DIHE)=1502.925 E(IMPR)=74.626 E(VDW )=1828.364 E(ELEC)=-20791.661 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=49.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-16584.812 grad(E)=2.005 E(BOND)=562.833 E(ANGL)=195.482 | | E(DIHE)=1503.031 E(IMPR)=75.475 E(VDW )=1830.311 E(ELEC)=-20801.892 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=49.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-16585.092 grad(E)=1.553 E(BOND)=562.103 E(ANGL)=195.134 | | E(DIHE)=1503.002 E(IMPR)=74.602 E(VDW )=1829.876 E(ELEC)=-20799.797 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=49.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16589.592 grad(E)=1.112 E(BOND)=563.564 E(ANGL)=195.180 | | E(DIHE)=1502.904 E(IMPR)=74.025 E(VDW )=1831.282 E(ELEC)=-20806.478 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=49.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16590.118 grad(E)=1.466 E(BOND)=564.799 E(ANGL)=195.507 | | E(DIHE)=1502.865 E(IMPR)=74.438 E(VDW )=1832.021 E(ELEC)=-20809.662 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=49.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16592.277 grad(E)=2.502 E(BOND)=565.946 E(ANGL)=195.060 | | E(DIHE)=1502.714 E(IMPR)=75.675 E(VDW )=1834.330 E(ELEC)=-20815.992 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=49.322 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16593.077 grad(E)=1.566 E(BOND)=565.290 E(ANGL)=195.028 | | E(DIHE)=1502.757 E(IMPR)=74.235 E(VDW )=1833.502 E(ELEC)=-20813.835 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=49.310 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16596.729 grad(E)=0.966 E(BOND)=565.788 E(ANGL)=194.379 | | E(DIHE)=1502.597 E(IMPR)=72.977 E(VDW )=1835.130 E(ELEC)=-20817.691 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=49.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16596.942 grad(E)=1.163 E(BOND)=566.230 E(ANGL)=194.356 | | E(DIHE)=1502.555 E(IMPR)=72.977 E(VDW )=1835.660 E(ELEC)=-20818.865 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=49.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16599.863 grad(E)=0.869 E(BOND)=566.527 E(ANGL)=194.218 | | E(DIHE)=1502.586 E(IMPR)=72.674 E(VDW )=1836.951 E(ELEC)=-20822.894 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=49.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16600.304 grad(E)=1.188 E(BOND)=567.110 E(ANGL)=194.395 | | E(DIHE)=1502.617 E(IMPR)=72.922 E(VDW )=1837.720 E(ELEC)=-20825.173 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=49.528 | | 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= 49 ------ stepsize= 0.0004 ----------------------- | Etotal =-16603.116 grad(E)=1.636 E(BOND)=567.144 E(ANGL)=194.865 | | E(DIHE)=1502.622 E(IMPR)=73.159 E(VDW )=1839.797 E(ELEC)=-20830.917 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=49.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-16603.194 grad(E)=1.396 E(BOND)=567.027 E(ANGL)=194.727 | | E(DIHE)=1502.617 E(IMPR)=72.858 E(VDW )=1839.491 E(ELEC)=-20830.109 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=49.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16605.986 grad(E)=1.289 E(BOND)=565.833 E(ANGL)=194.502 | | E(DIHE)=1502.297 E(IMPR)=73.113 E(VDW )=1841.169 E(ELEC)=-20833.267 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=49.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16605.989 grad(E)=1.247 E(BOND)=565.851 E(ANGL)=194.495 | | E(DIHE)=1502.306 E(IMPR)=73.053 E(VDW )=1841.113 E(ELEC)=-20833.167 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=49.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16608.641 grad(E)=0.990 E(BOND)=563.667 E(ANGL)=193.724 | | E(DIHE)=1502.331 E(IMPR)=72.776 E(VDW )=1842.392 E(ELEC)=-20833.921 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=49.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16608.738 grad(E)=1.184 E(BOND)=563.298 E(ANGL)=193.640 | | E(DIHE)=1502.343 E(IMPR)=72.967 E(VDW )=1842.703 E(ELEC)=-20834.094 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=49.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16610.142 grad(E)=1.648 E(BOND)=561.954 E(ANGL)=193.161 | | E(DIHE)=1502.176 E(IMPR)=73.545 E(VDW )=1844.369 E(ELEC)=-20835.890 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=49.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-16610.465 grad(E)=1.094 E(BOND)=562.217 E(ANGL)=193.216 | | E(DIHE)=1502.223 E(IMPR)=72.886 E(VDW )=1843.851 E(ELEC)=-20835.349 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=49.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16612.290 grad(E)=0.789 E(BOND)=562.196 E(ANGL)=193.261 | | E(DIHE)=1502.036 E(IMPR)=72.666 E(VDW )=1844.951 E(ELEC)=-20838.013 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=49.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16612.398 grad(E)=0.976 E(BOND)=562.309 E(ANGL)=193.354 | | E(DIHE)=1501.983 E(IMPR)=72.838 E(VDW )=1845.302 E(ELEC)=-20838.838 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=49.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16614.431 grad(E)=0.753 E(BOND)=563.111 E(ANGL)=193.660 | | E(DIHE)=1501.952 E(IMPR)=72.750 E(VDW )=1846.434 E(ELEC)=-20843.063 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=50.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16614.665 grad(E)=1.008 E(BOND)=563.702 E(ANGL)=193.952 | | E(DIHE)=1501.947 E(IMPR)=73.025 E(VDW )=1846.992 E(ELEC)=-20845.062 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=50.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16617.158 grad(E)=0.977 E(BOND)=564.769 E(ANGL)=193.274 | | E(DIHE)=1501.934 E(IMPR)=73.213 E(VDW )=1848.939 E(ELEC)=-20849.880 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=50.019 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16617.184 grad(E)=1.080 E(BOND)=564.961 E(ANGL)=193.248 | | E(DIHE)=1501.935 E(IMPR)=73.343 E(VDW )=1849.164 E(ELEC)=-20850.415 | | E(HARM)=0.000 E(CDIH)=0.562 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16618.757 grad(E)=1.531 E(BOND)=566.124 E(ANGL)=191.673 | | E(DIHE)=1501.939 E(IMPR)=74.132 E(VDW )=1851.581 E(ELEC)=-20854.750 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=49.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16619.015 grad(E)=1.075 E(BOND)=565.665 E(ANGL)=192.004 | | E(DIHE)=1501.933 E(IMPR)=73.503 E(VDW )=1850.903 E(ELEC)=-20853.570 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=49.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16620.727 grad(E)=1.028 E(BOND)=566.547 E(ANGL)=191.190 | | E(DIHE)=1502.017 E(IMPR)=73.110 E(VDW )=1852.825 E(ELEC)=-20857.032 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=49.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16620.733 grad(E)=0.972 E(BOND)=566.477 E(ANGL)=191.219 | | E(DIHE)=1502.012 E(IMPR)=73.079 E(VDW )=1852.721 E(ELEC)=-20856.851 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=49.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16622.360 grad(E)=0.916 E(BOND)=567.152 E(ANGL)=191.484 | | E(DIHE)=1502.127 E(IMPR)=72.613 E(VDW )=1854.409 E(ELEC)=-20860.718 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=49.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16622.401 grad(E)=1.070 E(BOND)=567.338 E(ANGL)=191.568 | | E(DIHE)=1502.149 E(IMPR)=72.678 E(VDW )=1854.730 E(ELEC)=-20861.434 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=49.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16623.883 grad(E)=1.054 E(BOND)=567.973 E(ANGL)=192.363 | | E(DIHE)=1502.342 E(IMPR)=72.421 E(VDW )=1856.896 E(ELEC)=-20866.283 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=49.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16623.901 grad(E)=0.942 E(BOND)=567.875 E(ANGL)=192.260 | | E(DIHE)=1502.321 E(IMPR)=72.344 E(VDW )=1856.673 E(ELEC)=-20865.795 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=49.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16625.411 grad(E)=0.659 E(BOND)=567.494 E(ANGL)=192.343 | | E(DIHE)=1502.276 E(IMPR)=72.181 E(VDW )=1858.137 E(ELEC)=-20868.167 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=49.678 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16625.558 grad(E)=0.848 E(BOND)=567.466 E(ANGL)=192.459 | | E(DIHE)=1502.261 E(IMPR)=72.363 E(VDW )=1858.773 E(ELEC)=-20869.170 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=49.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16627.228 grad(E)=0.673 E(BOND)=566.313 E(ANGL)=191.880 | | E(DIHE)=1502.202 E(IMPR)=72.285 E(VDW )=1860.488 E(ELEC)=-20870.697 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=49.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16627.333 grad(E)=0.847 E(BOND)=566.077 E(ANGL)=191.784 | | E(DIHE)=1502.189 E(IMPR)=72.426 E(VDW )=1861.057 E(ELEC)=-20871.188 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=49.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-16628.906 grad(E)=0.985 E(BOND)=565.489 E(ANGL)=191.526 | | E(DIHE)=1502.313 E(IMPR)=72.785 E(VDW )=1863.389 E(ELEC)=-20874.561 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=49.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16628.926 grad(E)=0.883 E(BOND)=565.494 E(ANGL)=191.520 | | E(DIHE)=1502.299 E(IMPR)=72.668 E(VDW )=1863.151 E(ELEC)=-20874.226 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=49.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16629.643 grad(E)=1.370 E(BOND)=565.863 E(ANGL)=191.990 | | E(DIHE)=1502.211 E(IMPR)=73.287 E(VDW )=1865.379 E(ELEC)=-20878.384 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=49.382 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16629.953 grad(E)=0.828 E(BOND)=565.628 E(ANGL)=191.751 | | E(DIHE)=1502.239 E(IMPR)=72.702 E(VDW )=1864.577 E(ELEC)=-20876.911 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=49.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16631.069 grad(E)=0.653 E(BOND)=565.770 E(ANGL)=192.128 | | E(DIHE)=1502.265 E(IMPR)=72.291 E(VDW )=1865.831 E(ELEC)=-20879.378 | | E(HARM)=0.000 E(CDIH)=0.666 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16631.137 grad(E)=0.817 E(BOND)=565.885 E(ANGL)=192.294 | | E(DIHE)=1502.276 E(IMPR)=72.316 E(VDW )=1866.234 E(ELEC)=-20880.156 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=49.338 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16632.227 grad(E)=0.945 E(BOND)=565.810 E(ANGL)=192.252 | | E(DIHE)=1502.315 E(IMPR)=72.213 E(VDW )=1867.810 E(ELEC)=-20882.632 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=49.250 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16632.231 grad(E)=0.894 E(BOND)=565.801 E(ANGL)=192.246 | | E(DIHE)=1502.312 E(IMPR)=72.181 E(VDW )=1867.725 E(ELEC)=-20882.500 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=49.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16633.356 grad(E)=0.762 E(BOND)=565.742 E(ANGL)=191.811 | | E(DIHE)=1502.168 E(IMPR)=72.438 E(VDW )=1869.177 E(ELEC)=-20884.579 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=49.144 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16633.357 grad(E)=0.784 E(BOND)=565.747 E(ANGL)=191.803 | | E(DIHE)=1502.164 E(IMPR)=72.465 E(VDW )=1869.220 E(ELEC)=-20884.640 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=49.141 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16634.578 grad(E)=0.546 E(BOND)=566.012 E(ANGL)=191.457 | | E(DIHE)=1502.098 E(IMPR)=72.561 E(VDW )=1870.427 E(ELEC)=-20886.817 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=49.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-16634.826 grad(E)=0.746 E(BOND)=566.389 E(ANGL)=191.344 | | E(DIHE)=1502.060 E(IMPR)=72.859 E(VDW )=1871.291 E(ELEC)=-20888.332 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=48.926 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-16636.171 grad(E)=0.821 E(BOND)=567.789 E(ANGL)=191.736 | | E(DIHE)=1502.117 E(IMPR)=72.789 E(VDW )=1873.187 E(ELEC)=-20893.276 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=48.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16636.171 grad(E)=0.827 E(BOND)=567.803 E(ANGL)=191.741 | | E(DIHE)=1502.117 E(IMPR)=72.792 E(VDW )=1873.201 E(ELEC)=-20893.313 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=48.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16636.762 grad(E)=1.316 E(BOND)=568.945 E(ANGL)=192.378 | | E(DIHE)=1502.057 E(IMPR)=73.090 E(VDW )=1875.176 E(ELEC)=-20897.928 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=48.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-16637.033 grad(E)=0.792 E(BOND)=568.450 E(ANGL)=192.099 | | E(DIHE)=1502.077 E(IMPR)=72.654 E(VDW )=1874.457 E(ELEC)=-20896.274 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=48.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16638.141 grad(E)=0.559 E(BOND)=568.135 E(ANGL)=192.226 | | E(DIHE)=1502.000 E(IMPR)=72.392 E(VDW )=1875.637 E(ELEC)=-20898.011 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=48.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16638.331 grad(E)=0.762 E(BOND)=568.097 E(ANGL)=192.410 | | E(DIHE)=1501.957 E(IMPR)=72.427 E(VDW )=1876.386 E(ELEC)=-20899.085 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=48.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16639.058 grad(E)=1.196 E(BOND)=567.347 E(ANGL)=192.442 | | E(DIHE)=1501.990 E(IMPR)=72.561 E(VDW )=1878.323 E(ELEC)=-20901.251 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=48.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-16639.186 grad(E)=0.837 E(BOND)=567.500 E(ANGL)=192.397 | | E(DIHE)=1501.979 E(IMPR)=72.297 E(VDW )=1877.775 E(ELEC)=-20900.649 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=48.802 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16640.265 grad(E)=0.557 E(BOND)=567.031 E(ANGL)=192.360 | | E(DIHE)=1502.107 E(IMPR)=71.911 E(VDW )=1879.255 E(ELEC)=-20902.512 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16640.344 grad(E)=0.694 E(BOND)=566.955 E(ANGL)=192.398 | | E(DIHE)=1502.153 E(IMPR)=71.919 E(VDW )=1879.787 E(ELEC)=-20903.168 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=48.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16641.399 grad(E)=0.550 E(BOND)=567.006 E(ANGL)=192.415 | | E(DIHE)=1502.107 E(IMPR)=71.872 E(VDW )=1881.307 E(ELEC)=-20905.783 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=48.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16641.529 grad(E)=0.746 E(BOND)=567.149 E(ANGL)=192.501 | | E(DIHE)=1502.088 E(IMPR)=72.023 E(VDW )=1882.076 E(ELEC)=-20907.080 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=48.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16641.912 grad(E)=1.330 E(BOND)=567.192 E(ANGL)=192.458 | | E(DIHE)=1502.064 E(IMPR)=72.689 E(VDW )=1884.429 E(ELEC)=-20910.625 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=49.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16642.236 grad(E)=0.737 E(BOND)=567.086 E(ANGL)=192.425 | | E(DIHE)=1502.071 E(IMPR)=72.096 E(VDW )=1883.470 E(ELEC)=-20909.196 | | E(HARM)=0.000 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=49.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16643.035 grad(E)=0.561 E(BOND)=566.644 E(ANGL)=192.201 | | E(DIHE)=1502.172 E(IMPR)=71.928 E(VDW )=1884.850 E(ELEC)=-20910.741 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=49.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16643.051 grad(E)=0.642 E(BOND)=566.600 E(ANGL)=192.183 | | E(DIHE)=1502.189 E(IMPR)=71.963 E(VDW )=1885.076 E(ELEC)=-20910.991 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=49.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16643.855 grad(E)=0.499 E(BOND)=566.378 E(ANGL)=191.860 | | E(DIHE)=1502.303 E(IMPR)=71.726 E(VDW )=1886.370 E(ELEC)=-20912.461 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=49.229 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16643.949 grad(E)=0.666 E(BOND)=566.352 E(ANGL)=191.755 | | E(DIHE)=1502.360 E(IMPR)=71.760 E(VDW )=1886.993 E(ELEC)=-20913.159 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=49.247 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16644.885 grad(E)=0.696 E(BOND)=567.159 E(ANGL)=191.510 | | E(DIHE)=1502.384 E(IMPR)=71.769 E(VDW )=1888.952 E(ELEC)=-20916.614 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=49.251 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.886 grad(E)=0.726 E(BOND)=567.206 E(ANGL)=191.506 | | E(DIHE)=1502.385 E(IMPR)=71.790 E(VDW )=1889.041 E(ELEC)=-20916.769 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=49.251 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16645.653 grad(E)=0.859 E(BOND)=568.593 E(ANGL)=191.630 | | E(DIHE)=1502.535 E(IMPR)=71.662 E(VDW )=1891.191 E(ELEC)=-20921.192 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=49.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16645.679 grad(E)=0.718 E(BOND)=568.351 E(ANGL)=191.592 | | E(DIHE)=1502.511 E(IMPR)=71.588 E(VDW )=1890.855 E(ELEC)=-20920.509 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=49.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16646.679 grad(E)=0.522 E(BOND)=569.130 E(ANGL)=191.648 | | E(DIHE)=1502.421 E(IMPR)=71.368 E(VDW )=1892.634 E(ELEC)=-20923.814 | | E(HARM)=0.000 E(CDIH)=0.692 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16646.764 grad(E)=0.668 E(BOND)=569.529 E(ANGL)=191.728 | | E(DIHE)=1502.389 E(IMPR)=71.414 E(VDW )=1893.337 E(ELEC)=-20925.100 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=49.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16647.553 grad(E)=0.927 E(BOND)=569.436 E(ANGL)=191.410 | | E(DIHE)=1502.324 E(IMPR)=71.554 E(VDW )=1895.378 E(ELEC)=-20927.603 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=49.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16647.572 grad(E)=0.798 E(BOND)=569.420 E(ANGL)=191.434 | | E(DIHE)=1502.332 E(IMPR)=71.461 E(VDW )=1895.100 E(ELEC)=-20927.266 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=49.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16648.290 grad(E)=0.689 E(BOND)=569.268 E(ANGL)=191.312 | | E(DIHE)=1502.216 E(IMPR)=71.512 E(VDW )=1896.745 E(ELEC)=-20929.293 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=49.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16648.299 grad(E)=0.615 E(BOND)=569.264 E(ANGL)=191.313 | | E(DIHE)=1502.228 E(IMPR)=71.459 E(VDW )=1896.578 E(ELEC)=-20929.090 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=49.259 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16648.944 grad(E)=0.453 E(BOND)=569.259 E(ANGL)=191.506 | | E(DIHE)=1502.147 E(IMPR)=71.468 E(VDW )=1897.424 E(ELEC)=-20930.683 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=49.249 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-16649.157 grad(E)=0.660 E(BOND)=569.373 E(ANGL)=191.773 | | E(DIHE)=1502.069 E(IMPR)=71.690 E(VDW )=1898.275 E(ELEC)=-20932.259 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=49.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16650.017 grad(E)=0.669 E(BOND)=569.531 E(ANGL)=192.498 | | E(DIHE)=1501.899 E(IMPR)=71.728 E(VDW )=1900.007 E(ELEC)=-20935.543 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=49.201 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16650.017 grad(E)=0.670 E(BOND)=569.532 E(ANGL)=192.500 | | E(DIHE)=1501.899 E(IMPR)=71.729 E(VDW )=1900.010 E(ELEC)=-20935.549 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=49.201 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16650.771 grad(E)=0.774 E(BOND)=568.975 E(ANGL)=192.728 | | E(DIHE)=1501.845 E(IMPR)=71.759 E(VDW )=1901.793 E(ELEC)=-20937.656 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=49.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16650.783 grad(E)=0.686 E(BOND)=569.014 E(ANGL)=192.690 | | E(DIHE)=1501.851 E(IMPR)=71.701 E(VDW )=1901.598 E(ELEC)=-20937.429 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=49.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16651.525 grad(E)=0.591 E(BOND)=568.250 E(ANGL)=192.485 | | E(DIHE)=1501.905 E(IMPR)=71.599 E(VDW )=1903.176 E(ELEC)=-20938.704 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=49.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16651.526 grad(E)=0.574 E(BOND)=568.267 E(ANGL)=192.487 | | E(DIHE)=1501.903 E(IMPR)=71.590 E(VDW )=1903.129 E(ELEC)=-20938.666 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=49.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16652.171 grad(E)=0.516 E(BOND)=567.921 E(ANGL)=192.306 | | E(DIHE)=1501.940 E(IMPR)=71.667 E(VDW )=1904.197 E(ELEC)=-20939.982 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=49.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16652.207 grad(E)=0.647 E(BOND)=567.860 E(ANGL)=192.278 | | E(DIHE)=1501.952 E(IMPR)=71.770 E(VDW )=1904.519 E(ELEC)=-20940.373 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=49.101 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16652.670 grad(E)=0.838 E(BOND)=568.156 E(ANGL)=192.615 | | E(DIHE)=1501.863 E(IMPR)=71.906 E(VDW )=1905.973 E(ELEC)=-20942.972 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=49.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16652.723 grad(E)=0.618 E(BOND)=568.054 E(ANGL)=192.513 | | E(DIHE)=1501.884 E(IMPR)=71.764 E(VDW )=1905.618 E(ELEC)=-20942.343 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=49.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16653.342 grad(E)=0.451 E(BOND)=568.455 E(ANGL)=192.885 | | E(DIHE)=1501.818 E(IMPR)=71.596 E(VDW )=1906.688 E(ELEC)=-20944.523 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=49.074 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16653.401 grad(E)=0.583 E(BOND)=568.671 E(ANGL)=193.071 | | E(DIHE)=1501.792 E(IMPR)=71.638 E(VDW )=1907.140 E(ELEC)=-20945.435 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=49.066 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16654.117 grad(E)=0.478 E(BOND)=569.192 E(ANGL)=192.895 | | E(DIHE)=1501.783 E(IMPR)=71.777 E(VDW )=1908.518 E(ELEC)=-20947.942 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=49.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16654.146 grad(E)=0.576 E(BOND)=569.363 E(ANGL)=192.878 | | E(DIHE)=1501.782 E(IMPR)=71.879 E(VDW )=1908.856 E(ELEC)=-20948.549 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=49.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16654.613 grad(E)=0.916 E(BOND)=569.695 E(ANGL)=192.368 | | E(DIHE)=1501.698 E(IMPR)=72.167 E(VDW )=1910.495 E(ELEC)=-20950.673 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=48.982 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-16654.678 grad(E)=0.665 E(BOND)=569.572 E(ANGL)=192.476 | | E(DIHE)=1501.719 E(IMPR)=71.973 E(VDW )=1910.067 E(ELEC)=-20950.124 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=48.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16655.322 grad(E)=0.467 E(BOND)=569.696 E(ANGL)=192.269 | | E(DIHE)=1501.686 E(IMPR)=71.662 E(VDW )=1911.206 E(ELEC)=-20951.473 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16655.352 grad(E)=0.565 E(BOND)=569.768 E(ANGL)=192.237 | | E(DIHE)=1501.678 E(IMPR)=71.652 E(VDW )=1911.512 E(ELEC)=-20951.831 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=48.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16655.953 grad(E)=0.506 E(BOND)=570.083 E(ANGL)=192.284 | | E(DIHE)=1501.644 E(IMPR)=71.646 E(VDW )=1912.503 E(ELEC)=-20953.716 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=48.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16655.999 grad(E)=0.654 E(BOND)=570.243 E(ANGL)=192.329 | | E(DIHE)=1501.633 E(IMPR)=71.734 E(VDW )=1912.868 E(ELEC)=-20954.401 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=48.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16656.532 grad(E)=0.655 E(BOND)=570.707 E(ANGL)=192.438 | | E(DIHE)=1501.597 E(IMPR)=71.839 E(VDW )=1914.139 E(ELEC)=-20956.838 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=48.934 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16656.549 grad(E)=0.549 E(BOND)=570.617 E(ANGL)=192.409 | | E(DIHE)=1501.602 E(IMPR)=71.764 E(VDW )=1913.949 E(ELEC)=-20956.478 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=48.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16657.103 grad(E)=0.385 E(BOND)=570.528 E(ANGL)=192.147 | | E(DIHE)=1501.652 E(IMPR)=71.714 E(VDW )=1914.626 E(ELEC)=-20957.390 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=48.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-16657.257 grad(E)=0.526 E(BOND)=570.564 E(ANGL)=191.983 | | E(DIHE)=1501.699 E(IMPR)=71.798 E(VDW )=1915.227 E(ELEC)=-20958.183 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=48.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-16657.845 grad(E)=0.656 E(BOND)=569.813 E(ANGL)=191.324 | | E(DIHE)=1501.845 E(IMPR)=72.091 E(VDW )=1916.237 E(ELEC)=-20958.791 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=48.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16657.852 grad(E)=0.590 E(BOND)=569.870 E(ANGL)=191.377 | | E(DIHE)=1501.830 E(IMPR)=72.029 E(VDW )=1916.137 E(ELEC)=-20958.733 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=48.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16658.277 grad(E)=0.787 E(BOND)=569.288 E(ANGL)=191.181 | | E(DIHE)=1501.808 E(IMPR)=72.302 E(VDW )=1917.008 E(ELEC)=-20959.523 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=49.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16658.314 grad(E)=0.600 E(BOND)=569.393 E(ANGL)=191.208 | | E(DIHE)=1501.812 E(IMPR)=72.155 E(VDW )=1916.813 E(ELEC)=-20959.349 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=49.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16658.840 grad(E)=0.456 E(BOND)=569.220 E(ANGL)=191.371 | | E(DIHE)=1501.766 E(IMPR)=71.993 E(VDW )=1917.488 E(ELEC)=-20960.408 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=49.056 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16658.850 grad(E)=0.517 E(BOND)=569.212 E(ANGL)=191.408 | | E(DIHE)=1501.759 E(IMPR)=72.007 E(VDW )=1917.596 E(ELEC)=-20960.575 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=49.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16659.355 grad(E)=0.407 E(BOND)=569.317 E(ANGL)=191.490 | | E(DIHE)=1501.763 E(IMPR)=71.835 E(VDW )=1918.097 E(ELEC)=-20961.684 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=49.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16659.391 grad(E)=0.517 E(BOND)=569.395 E(ANGL)=191.543 | | E(DIHE)=1501.766 E(IMPR)=71.845 E(VDW )=1918.275 E(ELEC)=-20962.072 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=49.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16659.786 grad(E)=0.707 E(BOND)=569.702 E(ANGL)=191.311 | | E(DIHE)=1501.899 E(IMPR)=71.745 E(VDW )=1918.897 E(ELEC)=-20963.183 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=49.141 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16659.815 grad(E)=0.552 E(BOND)=569.616 E(ANGL)=191.345 | | E(DIHE)=1501.870 E(IMPR)=71.696 E(VDW )=1918.767 E(ELEC)=-20962.954 | | E(HARM)=0.000 E(CDIH)=0.707 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16660.333 grad(E)=0.396 E(BOND)=569.819 E(ANGL)=191.045 | | E(DIHE)=1501.824 E(IMPR)=71.671 E(VDW )=1919.247 E(ELEC)=-20963.720 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=49.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16660.360 grad(E)=0.482 E(BOND)=569.911 E(ANGL)=190.981 | | E(DIHE)=1501.811 E(IMPR)=71.725 E(VDW )=1919.388 E(ELEC)=-20963.939 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=49.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16660.875 grad(E)=0.406 E(BOND)=570.251 E(ANGL)=191.148 | | E(DIHE)=1501.723 E(IMPR)=71.601 E(VDW )=1919.899 E(ELEC)=-20965.254 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=49.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16660.912 grad(E)=0.517 E(BOND)=570.418 E(ANGL)=191.238 | | E(DIHE)=1501.693 E(IMPR)=71.614 E(VDW )=1920.083 E(ELEC)=-20965.717 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=49.058 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16661.194 grad(E)=0.876 E(BOND)=571.026 E(ANGL)=191.561 | | E(DIHE)=1501.636 E(IMPR)=71.963 E(VDW )=1920.780 E(ELEC)=-20967.863 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=49.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16661.283 grad(E)=0.563 E(BOND)=570.796 E(ANGL)=191.433 | | E(DIHE)=1501.654 E(IMPR)=71.723 E(VDW )=1920.548 E(ELEC)=-20967.158 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=49.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16661.756 grad(E)=0.397 E(BOND)=571.195 E(ANGL)=191.478 | | E(DIHE)=1501.680 E(IMPR)=71.821 E(VDW )=1921.034 E(ELEC)=-20968.624 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=48.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16661.795 grad(E)=0.495 E(BOND)=571.389 E(ANGL)=191.523 | | E(DIHE)=1501.691 E(IMPR)=71.921 E(VDW )=1921.223 E(ELEC)=-20969.180 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=48.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16662.245 grad(E)=0.452 E(BOND)=571.379 E(ANGL)=191.261 | | E(DIHE)=1501.715 E(IMPR)=71.888 E(VDW )=1921.719 E(ELEC)=-20969.804 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=48.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16662.252 grad(E)=0.508 E(BOND)=571.391 E(ANGL)=191.233 | | E(DIHE)=1501.718 E(IMPR)=71.915 E(VDW )=1921.788 E(ELEC)=-20969.888 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=48.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16662.687 grad(E)=0.560 E(BOND)=571.020 E(ANGL)=190.916 | | E(DIHE)=1501.763 E(IMPR)=71.660 E(VDW )=1922.461 E(ELEC)=-20970.082 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=48.855 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16662.688 grad(E)=0.534 E(BOND)=571.032 E(ANGL)=190.928 | | E(DIHE)=1501.760 E(IMPR)=71.661 E(VDW )=1922.430 E(ELEC)=-20970.073 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=48.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16663.080 grad(E)=0.533 E(BOND)=570.779 E(ANGL)=190.847 | | E(DIHE)=1501.722 E(IMPR)=71.623 E(VDW )=1923.103 E(ELEC)=-20970.711 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=48.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16663.084 grad(E)=0.482 E(BOND)=570.793 E(ANGL)=190.849 | | E(DIHE)=1501.725 E(IMPR)=71.602 E(VDW )=1923.039 E(ELEC)=-20970.652 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=48.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16663.476 grad(E)=0.410 E(BOND)=570.750 E(ANGL)=191.057 | | E(DIHE)=1501.687 E(IMPR)=71.588 E(VDW )=1923.455 E(ELEC)=-20971.551 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=48.855 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16663.491 grad(E)=0.493 E(BOND)=570.761 E(ANGL)=191.120 | | E(DIHE)=1501.678 E(IMPR)=71.623 E(VDW )=1923.556 E(ELEC)=-20971.766 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=48.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16663.810 grad(E)=0.593 E(BOND)=570.739 E(ANGL)=191.401 | | E(DIHE)=1501.600 E(IMPR)=71.643 E(VDW )=1924.021 E(ELEC)=-20972.729 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=48.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16663.826 grad(E)=0.483 E(BOND)=570.729 E(ANGL)=191.342 | | E(DIHE)=1501.614 E(IMPR)=71.593 E(VDW )=1923.937 E(ELEC)=-20972.558 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=48.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16664.239 grad(E)=0.342 E(BOND)=570.409 E(ANGL)=191.321 | | E(DIHE)=1501.621 E(IMPR)=71.392 E(VDW )=1924.306 E(ELEC)=-20972.771 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=48.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16664.265 grad(E)=0.423 E(BOND)=570.340 E(ANGL)=191.335 | | E(DIHE)=1501.624 E(IMPR)=71.373 E(VDW )=1924.426 E(ELEC)=-20972.839 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=48.766 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16664.671 grad(E)=0.340 E(BOND)=570.012 E(ANGL)=190.977 | | E(DIHE)=1501.590 E(IMPR)=71.485 E(VDW )=1924.730 E(ELEC)=-20972.859 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=48.712 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16664.698 grad(E)=0.425 E(BOND)=569.938 E(ANGL)=190.879 | | E(DIHE)=1501.580 E(IMPR)=71.565 E(VDW )=1924.833 E(ELEC)=-20972.864 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=48.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-16665.049 grad(E)=0.599 E(BOND)=570.339 E(ANGL)=190.967 | | E(DIHE)=1501.454 E(IMPR)=71.628 E(VDW )=1925.237 E(ELEC)=-20974.019 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=48.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16665.062 grad(E)=0.502 E(BOND)=570.257 E(ANGL)=190.942 | | E(DIHE)=1501.473 E(IMPR)=71.581 E(VDW )=1925.172 E(ELEC)=-20973.836 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=48.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16665.333 grad(E)=0.582 E(BOND)=570.889 E(ANGL)=191.184 | | E(DIHE)=1501.494 E(IMPR)=71.463 E(VDW )=1925.492 E(ELEC)=-20975.173 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=48.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16665.352 grad(E)=0.454 E(BOND)=570.746 E(ANGL)=191.125 | | E(DIHE)=1501.489 E(IMPR)=71.438 E(VDW )=1925.426 E(ELEC)=-20974.900 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=48.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16665.686 grad(E)=0.323 E(BOND)=571.040 E(ANGL)=191.140 | | E(DIHE)=1501.550 E(IMPR)=71.392 E(VDW )=1925.619 E(ELEC)=-20975.692 | | E(HARM)=0.000 E(CDIH)=0.681 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16665.756 grad(E)=0.438 E(BOND)=571.301 E(ANGL)=191.184 | | E(DIHE)=1501.596 E(IMPR)=71.434 E(VDW )=1925.761 E(ELEC)=-20976.259 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=48.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16666.048 grad(E)=0.563 E(BOND)=571.207 E(ANGL)=191.022 | | E(DIHE)=1501.493 E(IMPR)=71.660 E(VDW )=1926.085 E(ELEC)=-20976.672 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=48.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16666.063 grad(E)=0.458 E(BOND)=571.209 E(ANGL)=191.042 | | E(DIHE)=1501.511 E(IMPR)=71.579 E(VDW )=1926.025 E(ELEC)=-20976.598 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=48.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16666.382 grad(E)=0.398 E(BOND)=570.896 E(ANGL)=190.944 | | E(DIHE)=1501.459 E(IMPR)=71.480 E(VDW )=1926.296 E(ELEC)=-20976.655 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=48.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16666.383 grad(E)=0.413 E(BOND)=570.886 E(ANGL)=190.942 | | E(DIHE)=1501.457 E(IMPR)=71.482 E(VDW )=1926.307 E(ELEC)=-20976.657 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=48.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16666.730 grad(E)=0.308 E(BOND)=570.784 E(ANGL)=190.937 | | E(DIHE)=1501.496 E(IMPR)=71.373 E(VDW )=1926.535 E(ELEC)=-20977.143 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=48.598 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16666.773 grad(E)=0.405 E(BOND)=570.776 E(ANGL)=190.959 | | E(DIHE)=1501.517 E(IMPR)=71.372 E(VDW )=1926.651 E(ELEC)=-20977.382 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=48.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-16667.100 grad(E)=0.473 E(BOND)=571.059 E(ANGL)=191.129 | | E(DIHE)=1501.575 E(IMPR)=71.318 E(VDW )=1926.994 E(ELEC)=-20978.529 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=48.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16667.104 grad(E)=0.424 E(BOND)=571.019 E(ANGL)=191.105 | | E(DIHE)=1501.569 E(IMPR)=71.305 E(VDW )=1926.958 E(ELEC)=-20978.412 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=48.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16667.320 grad(E)=0.611 E(BOND)=571.008 E(ANGL)=191.114 | | E(DIHE)=1501.640 E(IMPR)=71.255 E(VDW )=1927.201 E(ELEC)=-20978.921 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=48.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16667.349 grad(E)=0.443 E(BOND)=570.995 E(ANGL)=191.101 | | E(DIHE)=1501.622 E(IMPR)=71.213 E(VDW )=1927.137 E(ELEC)=-20978.790 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=48.707 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16667.625 grad(E)=0.352 E(BOND)=570.709 E(ANGL)=190.902 | | E(DIHE)=1501.580 E(IMPR)=71.223 E(VDW )=1927.260 E(ELEC)=-20978.738 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=48.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16667.630 grad(E)=0.395 E(BOND)=570.676 E(ANGL)=190.880 | | E(DIHE)=1501.575 E(IMPR)=71.244 E(VDW )=1927.278 E(ELEC)=-20978.730 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=48.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16667.909 grad(E)=0.327 E(BOND)=570.369 E(ANGL)=190.697 | | E(DIHE)=1501.576 E(IMPR)=71.104 E(VDW )=1927.361 E(ELEC)=-20978.548 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=48.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16667.931 grad(E)=0.417 E(BOND)=570.278 E(ANGL)=190.644 | | E(DIHE)=1501.578 E(IMPR)=71.094 E(VDW )=1927.393 E(ELEC)=-20978.480 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=48.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16668.211 grad(E)=0.459 E(BOND)=570.304 E(ANGL)=190.619 | | E(DIHE)=1501.532 E(IMPR)=71.102 E(VDW )=1927.418 E(ELEC)=-20978.808 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=48.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16668.212 grad(E)=0.429 E(BOND)=570.298 E(ANGL)=190.618 | | E(DIHE)=1501.535 E(IMPR)=71.090 E(VDW )=1927.416 E(ELEC)=-20978.787 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=48.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16668.519 grad(E)=0.341 E(BOND)=570.670 E(ANGL)=190.820 | | E(DIHE)=1501.558 E(IMPR)=71.080 E(VDW )=1927.361 E(ELEC)=-20979.687 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=49.027 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16668.521 grad(E)=0.370 E(BOND)=570.714 E(ANGL)=190.844 | | E(DIHE)=1501.561 E(IMPR)=71.093 E(VDW )=1927.356 E(ELEC)=-20979.776 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=49.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16668.829 grad(E)=0.282 E(BOND)=570.858 E(ANGL)=190.892 | | E(DIHE)=1501.579 E(IMPR)=70.990 E(VDW )=1927.258 E(ELEC)=-20980.187 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=49.091 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16668.865 grad(E)=0.371 E(BOND)=570.967 E(ANGL)=190.940 | | E(DIHE)=1501.589 E(IMPR)=70.978 E(VDW )=1927.213 E(ELEC)=-20980.384 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=49.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-16669.086 grad(E)=0.606 E(BOND)=570.998 E(ANGL)=190.543 | | E(DIHE)=1501.489 E(IMPR)=71.241 E(VDW )=1927.073 E(ELEC)=-20980.283 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=49.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16669.116 grad(E)=0.444 E(BOND)=570.971 E(ANGL)=190.632 | | E(DIHE)=1501.514 E(IMPR)=71.121 E(VDW )=1927.108 E(ELEC)=-20980.310 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=49.156 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.033 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.303 E(NOE)= 4.584 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.361 E(NOE)= 6.503 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.033 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.303 E(NOE)= 4.584 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.604 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.254 E(NOE)= 3.219 ========== spectrum 1 restraint 393 ========== set-i-atoms 11 PRO HA set-j-atoms 14 GLY HN R= 4.722 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.242 E(NOE)= 2.930 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.361 E(NOE)= 6.503 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 4 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 4 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.167 E(NOE)= 1.388 ========== spectrum 1 restraint 29 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB2 R= 2.910 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.984 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.154 E(NOE)= 1.190 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.153 E(NOE)= 1.168 ========== spectrum 1 restraint 69 ========== set-i-atoms 4 ALA HA set-j-atoms 5 GLU HN R= 2.654 NOE= 0.00 (- 0.00/+ 2.52) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 75 ========== set-i-atoms 2 PRO HA set-j-atoms 3 ASN HN R= 2.530 NOE= 0.00 (- 0.00/+ 2.40) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.286 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.146 E(NOE)= 1.061 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.678 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.158 E(NOE)= 1.255 ========== spectrum 1 restraint 99 ========== set-i-atoms 19 LEU HB2 set-j-atoms 19 LEU HG R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.033 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.303 E(NOE)= 4.584 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.604 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.254 E(NOE)= 3.219 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.527 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.187 E(NOE)= 1.746 ========== spectrum 1 restraint 195 ========== set-i-atoms 16 HIS HB2 set-j-atoms 31 LEU HG R= 4.513 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.828 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.158 E(NOE)= 1.241 ========== spectrum 1 restraint 288 ========== set-i-atoms 54 GLN HA set-j-atoms 55 GLU HN R= 3.055 NOE= 0.00 (- 0.00/+ 2.93) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.861 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.151 E(NOE)= 1.139 ========== spectrum 1 restraint 295 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HB1 R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 334 ========== set-i-atoms 47 LEU HN set-j-atoms 47 LEU HB1 R= 3.408 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 344 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.152 E(NOE)= 1.159 ========== spectrum 1 restraint 393 ========== set-i-atoms 11 PRO HA set-j-atoms 14 GLY HN R= 4.722 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.242 E(NOE)= 2.930 ========== spectrum 1 restraint 402 ========== set-i-atoms 5 GLU HB2 set-j-atoms 6 PHE HN R= 4.084 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.194 E(NOE)= 1.887 ========== spectrum 1 restraint 497 ========== set-i-atoms 35 PHE HE1 35 PHE HE2 set-j-atoms 40 HIS HE1 R= 5.585 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.840 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.170 E(NOE)= 1.452 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.583 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 644 ========== set-i-atoms 23 ARG HD1 23 ARG HD2 set-j-atoms 24 TYR HN R= 5.081 NOE= 0.00 (- 0.00/+ 4.98) Delta= -0.101 E(NOE)= 0.515 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.361 E(NOE)= 6.503 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.752 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.800 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.130 E(NOE)= 0.843 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 31 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.1)= 31 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 31.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.352101E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.497 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.496517 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 N | 5 CA ) 1.402 1.458 -0.056 0.796 250.000 ( 5 CA | 5 CB ) 1.468 1.530 -0.062 0.962 250.000 ( 5 C | 6 N ) 1.268 1.329 -0.061 0.928 250.000 ( 18 CB | 18 SG ) 1.864 1.808 0.056 0.772 250.000 ( 21 CB | 21 SG ) 1.740 1.808 -0.068 1.169 250.000 ( 24 N | 24 CA ) 1.407 1.458 -0.051 0.641 250.000 ( 40 CG | 40 CD2 ) 1.303 1.354 -0.051 0.661 250.000 ( 40 CA | 40 C ) 1.469 1.525 -0.056 0.776 250.000 ( 68 ZN1 | 34 NE2 ) 1.941 2.000 -0.059 0.864 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201782E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CA | 5 CB | 5 HB2 ) 102.342 109.283 -6.941 0.734 50.000 ( 11 N | 11 CA | 11 C ) 117.405 111.908 5.497 2.301 250.000 ( 17 CA | 17 CB | 17 HB2 ) 103.963 109.283 -5.320 0.431 50.000 ( 17 HH11| 17 NH1 | 17 HH12) 114.154 120.002 -5.848 0.521 50.000 ( 17 HH21| 17 NH2 | 17 HH22) 114.972 120.002 -5.030 0.385 50.000 ( 18 N | 18 CA | 18 C ) 104.871 111.140 -6.268 2.992 250.000 ( 18 HB1 | 18 CB | 18 HB2 ) 104.350 109.407 -5.057 0.390 50.000 ( 19 CB | 19 CG | 19 HG ) 104.104 109.249 -5.145 0.403 50.000 ( 21 CA | 21 CB | 21 HB2 ) 119.597 109.283 10.314 1.620 50.000 ( 21 HB2 | 21 CB | 21 SG ) 99.812 107.919 -8.106 1.001 50.000 ( 23 HH21| 23 NH2 | 23 HH22) 114.656 120.002 -5.345 0.435 50.000 ( 31 C | 32 N | 32 HN ) 113.341 119.249 -5.907 0.532 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 134.124 125.838 8.286 1.046 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.509 125.838 -9.329 1.326 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.377 109.283 -6.906 0.726 50.000 ( 40 HB2 | 40 CB | 40 CG ) 98.810 108.120 -9.310 1.320 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 119.294 126.403 -7.109 0.770 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 133.847 126.436 7.411 0.836 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 102.091 109.407 -7.317 0.815 50.000 ( 47 CA | 47 CB | 47 HB2 ) 102.235 109.283 -7.048 0.757 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 118.061 111.000 7.061 3.797 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.808 111.000 -10.192 7.911 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 103.798 111.800 -8.002 4.876 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.223 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22298 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 172.025 180.000 7.975 1.937 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -170.332 180.000 -9.668 2.847 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -173.350 179.990 -6.660 1.351 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 168.815 180.000 11.185 3.811 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.679 180.000 -5.321 0.862 100.000 0 ( 29 CA | 29 C | 30 N | 30 CA ) 173.358 180.000 6.642 1.344 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.094 180.000 5.906 1.063 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.423 -0.024 11.399 11.875 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.628 0.005 5.633 2.899 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 170.711 180.000 9.289 2.628 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.881 180.000 5.119 0.798 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.949 180.000 7.051 4.544 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.558 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.55839 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4357 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4357 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 75288 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1952.656 grad(E)=2.543 E(BOND)=40.653 E(ANGL)=148.132 | | E(DIHE)=300.303 E(IMPR)=71.121 E(VDW )=-174.410 E(ELEC)=-2388.302 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=49.156 | | 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 | ------------------------------------------------------------------------------- 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 4357 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_7.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= 4357 current= 0 HEAP: maximum use= 2187444 current use= 822672 X-PLOR: total CPU time= 737.9700 s X-PLOR: entry time at 23:04:58 23-Mar-05 X-PLOR: exit time at 23:17:16 23-Mar-05