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 23:06:04 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7790.33 COOR>REMARK E-NOE_restraints: 15.1999 COOR>REMARK E-CDIH_restraints: 0.959547 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.957934E-02 COOR>REMARK RMS-CDIH_restraints: 0.585143 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 8 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:02:54 created by user: COOR>ATOM 1 HA ASP 1 1.481 0.477 -2.012 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.406 0.735 -1.088 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:20:29 $ X-PLOR>!$RCSfile: waterrefine20.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 59.273000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.429000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.482000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.606000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.241000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -45.883000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1048(MAXA= 36000) NBOND= 1061(MAXB= 36000) NTHETA= 1911(MAXT= 36000) NGRP= 72(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= 1696(MAXA= 36000) NBOND= 1493(MAXB= 36000) NTHETA= 2127(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1051(MAXA= 36000) NBOND= 1063(MAXB= 36000) NTHETA= 1912(MAXT= 36000) NGRP= 73(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1699(MAXA= 36000) NBOND= 1495(MAXB= 36000) NTHETA= 2128(MAXT= 36000) NGRP= 289(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1051(MAXA= 36000) NBOND= 1063(MAXB= 36000) NTHETA= 1912(MAXT= 36000) NGRP= 73(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1699(MAXA= 36000) NBOND= 1495(MAXB= 36000) NTHETA= 2128(MAXT= 36000) NGRP= 289(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1051(MAXA= 36000) NBOND= 1063(MAXB= 36000) NTHETA= 1912(MAXT= 36000) NGRP= 73(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1699(MAXA= 36000) NBOND= 1495(MAXB= 36000) NTHETA= 2128(MAXT= 36000) NGRP= 289(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1183(MAXA= 36000) NBOND= 1151(MAXB= 36000) NTHETA= 1956(MAXT= 36000) NGRP= 117(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= 1831(MAXA= 36000) NBOND= 1583(MAXB= 36000) NTHETA= 2172(MAXT= 36000) NGRP= 333(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= 1297(MAXA= 36000) NBOND= 1227(MAXB= 36000) NTHETA= 1994(MAXT= 36000) NGRP= 155(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= 1945(MAXA= 36000) NBOND= 1659(MAXB= 36000) NTHETA= 2210(MAXT= 36000) NGRP= 371(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= 1297(MAXA= 36000) NBOND= 1227(MAXB= 36000) NTHETA= 1994(MAXT= 36000) NGRP= 155(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= 1945(MAXA= 36000) NBOND= 1659(MAXB= 36000) NTHETA= 2210(MAXT= 36000) NGRP= 371(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= 1297(MAXA= 36000) NBOND= 1227(MAXB= 36000) NTHETA= 1994(MAXT= 36000) NGRP= 155(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= 1945(MAXA= 36000) NBOND= 1659(MAXB= 36000) NTHETA= 2210(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1360(MAXA= 36000) NBOND= 1269(MAXB= 36000) NTHETA= 2015(MAXT= 36000) NGRP= 176(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2008(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 2231(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1378(MAXA= 36000) NBOND= 1281(MAXB= 36000) NTHETA= 2021(MAXT= 36000) NGRP= 182(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= 2026(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 2237(MAXT= 36000) NGRP= 398(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= 1378(MAXA= 36000) NBOND= 1281(MAXB= 36000) NTHETA= 2021(MAXT= 36000) NGRP= 182(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= 2026(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 2237(MAXT= 36000) NGRP= 398(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= 1411(MAXA= 36000) NBOND= 1303(MAXB= 36000) NTHETA= 2032(MAXT= 36000) NGRP= 193(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= 2059(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 2248(MAXT= 36000) NGRP= 409(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= 1489(MAXA= 36000) NBOND= 1355(MAXB= 36000) NTHETA= 2058(MAXT= 36000) NGRP= 219(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= 2137(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 2274(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1492(MAXA= 36000) NBOND= 1357(MAXB= 36000) NTHETA= 2059(MAXT= 36000) NGRP= 220(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2140(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 2275(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1492(MAXA= 36000) NBOND= 1357(MAXB= 36000) NTHETA= 2059(MAXT= 36000) NGRP= 220(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2140(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 2275(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1612(MAXA= 36000) NBOND= 1437(MAXB= 36000) NTHETA= 2099(MAXT= 36000) NGRP= 260(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= 2260(MAXA= 36000) NBOND= 1869(MAXB= 36000) NTHETA= 2315(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1798(MAXA= 36000) NBOND= 1561(MAXB= 36000) NTHETA= 2161(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2446(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 2377(MAXT= 36000) NGRP= 538(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= 1936(MAXA= 36000) NBOND= 1653(MAXB= 36000) NTHETA= 2207(MAXT= 36000) NGRP= 368(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= 2584(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 2423(MAXT= 36000) NGRP= 584(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= 1936(MAXA= 36000) NBOND= 1653(MAXB= 36000) NTHETA= 2207(MAXT= 36000) NGRP= 368(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= 2584(MAXA= 36000) NBOND= 2085(MAXB= 36000) NTHETA= 2423(MAXT= 36000) NGRP= 584(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= 1957(MAXA= 36000) NBOND= 1667(MAXB= 36000) NTHETA= 2214(MAXT= 36000) NGRP= 375(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= 2605(MAXA= 36000) NBOND= 2099(MAXB= 36000) NTHETA= 2430(MAXT= 36000) NGRP= 591(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= 2134(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 2273(MAXT= 36000) NGRP= 434(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= 2782(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 2489(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 1823(MAXB= 36000) NTHETA= 2292(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 2508(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2191(MAXA= 36000) NBOND= 1823(MAXB= 36000) NTHETA= 2292(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2839(MAXA= 36000) NBOND= 2255(MAXB= 36000) NTHETA= 2508(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2290(MAXA= 36000) NBOND= 1889(MAXB= 36000) NTHETA= 2325(MAXT= 36000) NGRP= 486(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= 2938(MAXA= 36000) NBOND= 2321(MAXB= 36000) NTHETA= 2541(MAXT= 36000) NGRP= 702(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= 2482(MAXA= 36000) NBOND= 2017(MAXB= 36000) NTHETA= 2389(MAXT= 36000) NGRP= 550(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= 3130(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 2605(MAXT= 36000) NGRP= 766(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= 2536(MAXA= 36000) NBOND= 2053(MAXB= 36000) NTHETA= 2407(MAXT= 36000) NGRP= 568(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2542(MAXA= 36000) NBOND= 2057(MAXB= 36000) NTHETA= 2409(MAXT= 36000) NGRP= 570(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= 3190(MAXA= 36000) NBOND= 2489(MAXB= 36000) NTHETA= 2625(MAXT= 36000) NGRP= 786(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= 2743(MAXA= 36000) NBOND= 2191(MAXB= 36000) NTHETA= 2476(MAXT= 36000) NGRP= 637(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= 3391(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 2692(MAXT= 36000) NGRP= 853(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= 2896(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 2527(MAXT= 36000) NGRP= 688(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= 3544(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 2743(MAXT= 36000) NGRP= 904(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= 3028(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 2571(MAXT= 36000) NGRP= 732(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= 3676(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 2787(MAXT= 36000) NGRP= 948(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= 3028(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 2571(MAXT= 36000) NGRP= 732(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= 3676(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 2787(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3049(MAXA= 36000) NBOND= 2395(MAXB= 36000) NTHETA= 2578(MAXT= 36000) NGRP= 739(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3697(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 2794(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3181(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 2622(MAXT= 36000) NGRP= 783(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= 3829(MAXA= 36000) NBOND= 2915(MAXB= 36000) NTHETA= 2838(MAXT= 36000) NGRP= 999(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= 3289(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 2658(MAXT= 36000) NGRP= 819(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= 3937(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 2874(MAXT= 36000) NGRP= 1035(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= 3442(MAXA= 36000) NBOND= 2657(MAXB= 36000) NTHETA= 2709(MAXT= 36000) NGRP= 870(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= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3652(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 2779(MAXT= 36000) NGRP= 940(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= 4300(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 2995(MAXT= 36000) NGRP= 1156(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= 3667(MAXA= 36000) NBOND= 2807(MAXB= 36000) NTHETA= 2784(MAXT= 36000) NGRP= 945(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= 4315(MAXA= 36000) NBOND= 3239(MAXB= 36000) NTHETA= 3000(MAXT= 36000) NGRP= 1161(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= 3853(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 2846(MAXT= 36000) NGRP= 1007(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= 4501(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3062(MAXT= 36000) NGRP= 1223(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= 4048(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 2911(MAXT= 36000) NGRP= 1072(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= 4696(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 3127(MAXT= 36000) NGRP= 1288(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= 4219(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 2968(MAXT= 36000) NGRP= 1129(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= 4867(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 3184(MAXT= 36000) NGRP= 1345(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4255(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 2980(MAXT= 36000) NGRP= 1141(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= 4903(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 1357(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4909(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 3198(MAXT= 36000) NGRP= 1359(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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= 4261(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 2982(MAXT= 36000) NGRP= 1143(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 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 0 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 2 atoms have been selected out of 4261 %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 4261 SELRPN: 2 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 1 atoms have been selected out of 4261 %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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 3 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 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 4261 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4261 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4261 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4261 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3219 atoms have been selected out of 4261 SELRPN: 3219 atoms have been selected out of 4261 SELRPN: 3219 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4261 SELRPN: 1042 atoms have been selected out of 4261 SELRPN: 1042 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9657 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9034 exclusions, 2702 interactions(1-4) and 6332 GB exclusions NBONDS: found 385801 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8020.773 grad(E)=16.158 E(BOND)=166.332 E(ANGL)=296.042 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1189.832 E(ELEC)=-10234.720 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8108.347 grad(E)=14.867 E(BOND)=171.427 E(ANGL)=303.337 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1181.399 E(ELEC)=-10326.253 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8222.809 grad(E)=14.416 E(BOND)=250.400 E(ANGL)=414.106 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1156.900 E(ELEC)=-10605.956 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8365.643 grad(E)=13.454 E(BOND)=362.200 E(ANGL)=345.388 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1136.260 E(ELEC)=-10771.232 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8423.147 grad(E)=13.690 E(BOND)=556.993 E(ANGL)=304.801 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1114.476 E(ELEC)=-10961.159 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8606.215 grad(E)=13.382 E(BOND)=589.841 E(ANGL)=306.253 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1113.730 E(ELEC)=-11177.780 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8735.831 grad(E)=14.726 E(BOND)=849.408 E(ANGL)=322.237 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1123.460 E(ELEC)=-11592.677 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-8934.973 grad(E)=19.469 E(BOND)=1279.220 E(ANGL)=463.438 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1132.377 E(ELEC)=-12371.750 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-8981.477 grad(E)=16.740 E(BOND)=1109.992 E(ANGL)=373.744 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1122.681 E(ELEC)=-12149.636 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9308.340 grad(E)=14.163 E(BOND)=881.661 E(ANGL)=309.764 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1126.309 E(ELEC)=-12187.816 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9405.669 grad(E)=14.892 E(BOND)=778.711 E(ANGL)=322.941 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1141.994 E(ELEC)=-12211.056 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-9560.833 grad(E)=14.858 E(BOND)=499.936 E(ANGL)=392.188 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1160.556 E(ELEC)=-12175.256 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9574.024 grad(E)=13.848 E(BOND)=548.267 E(ANGL)=343.549 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1155.745 E(ELEC)=-12183.326 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9657.451 grad(E)=13.162 E(BOND)=368.292 E(ANGL)=343.410 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1174.887 E(ELEC)=-12105.781 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-9657.451 grad(E)=13.163 E(BOND)=368.169 E(ANGL)=343.449 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1174.904 E(ELEC)=-12105.714 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-9694.814 grad(E)=13.151 E(BOND)=307.334 E(ANGL)=315.846 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1170.823 E(ELEC)=-12050.558 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-9696.835 grad(E)=13.386 E(BOND)=292.751 E(ANGL)=313.392 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1169.766 E(ELEC)=-12034.486 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-9771.283 grad(E)=13.293 E(BOND)=311.012 E(ANGL)=312.260 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1157.127 E(ELEC)=-12113.423 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386265 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0029 ----------------------- | Etotal =-9949.504 grad(E)=16.052 E(BOND)=685.927 E(ANGL)=408.006 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1111.139 E(ELEC)=-12716.318 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0008 ----------------------- | Etotal =-9989.883 grad(E)=14.209 E(BOND)=532.509 E(ANGL)=347.910 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1115.281 E(ELEC)=-12547.324 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-10000.619 grad(E)=17.021 E(BOND)=947.536 E(ANGL)=431.983 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1128.373 E(ELEC)=-13070.252 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-10113.361 grad(E)=13.942 E(BOND)=678.464 E(ANGL)=342.822 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1113.470 E(ELEC)=-12809.859 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-10196.938 grad(E)=13.465 E(BOND)=642.677 E(ANGL)=303.014 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1126.679 E(ELEC)=-12831.050 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-10198.327 grad(E)=13.341 E(BOND)=641.663 E(ANGL)=302.325 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1124.716 E(ELEC)=-12828.773 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10262.685 grad(E)=13.101 E(BOND)=563.464 E(ANGL)=319.162 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1128.687 E(ELEC)=-12835.739 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-10271.320 grad(E)=13.398 E(BOND)=532.190 E(ANGL)=343.078 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1131.155 E(ELEC)=-12839.485 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-10311.524 grad(E)=13.471 E(BOND)=338.016 E(ANGL)=317.163 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1120.826 E(ELEC)=-12649.271 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-10321.464 grad(E)=13.028 E(BOND)=381.972 E(ANGL)=318.876 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1123.711 E(ELEC)=-12707.765 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-10354.107 grad(E)=12.984 E(BOND)=364.985 E(ANGL)=321.967 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1119.564 E(ELEC)=-12722.364 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10364.973 grad(E)=13.424 E(BOND)=357.889 E(ANGL)=336.587 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1115.879 E(ELEC)=-12737.070 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-10441.745 grad(E)=13.333 E(BOND)=375.732 E(ANGL)=339.305 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1121.514 E(ELEC)=-12840.037 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0011 ----------------------- | Etotal =-10492.999 grad(E)=15.137 E(BOND)=516.607 E(ANGL)=406.808 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1159.747 E(ELEC)=-13137.903 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0004 ----------------------- | Etotal =-10512.638 grad(E)=14.066 E(BOND)=452.915 E(ANGL)=371.113 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1143.851 E(ELEC)=-13042.259 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-10566.908 grad(E)=14.327 E(BOND)=478.973 E(ANGL)=353.328 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1178.436 E(ELEC)=-13139.386 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10590.837 grad(E)=13.164 E(BOND)=459.937 E(ANGL)=326.959 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1163.877 E(ELEC)=-13103.351 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10626.361 grad(E)=12.937 E(BOND)=454.718 E(ANGL)=313.880 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1172.953 E(ELEC)=-13129.653 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10635.032 grad(E)=13.145 E(BOND)=460.440 E(ANGL)=312.608 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1180.821 E(ELEC)=-13150.643 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10672.856 grad(E)=13.394 E(BOND)=516.504 E(ANGL)=337.977 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1199.277 E(ELEC)=-13288.355 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-10673.481 grad(E)=13.253 E(BOND)=508.474 E(ANGL)=332.082 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1197.002 E(ELEC)=-13272.781 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10734.912 grad(E)=13.099 E(BOND)=477.602 E(ANGL)=339.170 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1198.646 E(ELEC)=-13312.071 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4261 X-PLOR> vector do (refx=x) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1605 atoms have been selected out of 4261 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4261 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4261 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4261 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4261 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4261 SELRPN: 0 atoms have been selected out of 4261 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12783 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9034 exclusions, 2702 interactions(1-4) and 6332 GB exclusions NBONDS: found 386518 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 =-10734.912 grad(E)=13.099 E(BOND)=477.602 E(ANGL)=339.170 | | E(DIHE)=485.646 E(IMPR)=59.936 E(VDW )=1198.646 E(ELEC)=-13312.071 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10747.834 grad(E)=12.747 E(BOND)=468.235 E(ANGL)=337.184 | | E(DIHE)=485.593 E(IMPR)=59.936 E(VDW )=1196.317 E(ELEC)=-13311.204 | | E(HARM)=0.001 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=15.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-10848.291 grad(E)=9.740 E(BOND)=397.579 E(ANGL)=320.588 | | E(DIHE)=485.123 E(IMPR)=59.980 E(VDW )=1176.167 E(ELEC)=-13303.400 | | E(HARM)=0.062 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=14.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10980.404 grad(E)=6.625 E(BOND)=333.216 E(ANGL)=284.142 | | E(DIHE)=483.679 E(IMPR)=60.631 E(VDW )=1122.520 E(ELEC)=-13279.731 | | E(HARM)=0.861 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=13.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11082.403 grad(E)=4.718 E(BOND)=302.551 E(ANGL)=267.923 | | E(DIHE)=482.387 E(IMPR)=59.864 E(VDW )=1075.254 E(ELEC)=-13284.553 | | E(HARM)=1.459 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=12.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11149.092 grad(E)=6.754 E(BOND)=323.819 E(ANGL)=253.311 | | E(DIHE)=480.289 E(IMPR)=60.116 E(VDW )=1011.788 E(ELEC)=-13292.541 | | E(HARM)=3.573 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=10.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11303.507 grad(E)=6.747 E(BOND)=342.898 E(ANGL)=223.359 | | E(DIHE)=476.440 E(IMPR)=77.723 E(VDW )=923.090 E(ELEC)=-13365.398 | | E(HARM)=10.900 E(CDIH)=0.741 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11304.523 grad(E)=6.186 E(BOND)=333.862 E(ANGL)=222.298 | | E(DIHE)=476.714 E(IMPR)=76.332 E(VDW )=928.420 E(ELEC)=-13359.931 | | E(HARM)=10.145 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=6.946 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11386.562 grad(E)=6.592 E(BOND)=341.918 E(ANGL)=209.749 | | E(DIHE)=473.237 E(IMPR)=84.684 E(VDW )=870.298 E(ELEC)=-13392.461 | | E(HARM)=19.430 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=5.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11392.322 grad(E)=5.539 E(BOND)=323.025 E(ANGL)=209.161 | | E(DIHE)=473.913 E(IMPR)=82.946 E(VDW )=880.631 E(ELEC)=-13385.878 | | E(HARM)=17.195 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-11460.537 grad(E)=4.950 E(BOND)=300.259 E(ANGL)=185.788 | | E(DIHE)=471.451 E(IMPR)=85.540 E(VDW )=849.820 E(ELEC)=-13382.915 | | E(HARM)=23.559 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-11462.577 grad(E)=4.141 E(BOND)=293.910 E(ANGL)=187.482 | | E(DIHE)=471.801 E(IMPR)=85.054 E(VDW )=854.000 E(ELEC)=-13383.369 | | E(HARM)=22.520 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 386601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11522.184 grad(E)=2.888 E(BOND)=290.541 E(ANGL)=188.394 | | E(DIHE)=469.982 E(IMPR)=87.207 E(VDW )=834.444 E(ELEC)=-13428.008 | | E(HARM)=29.462 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=4.845 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11541.361 grad(E)=4.186 E(BOND)=311.016 E(ANGL)=199.069 | | E(DIHE)=468.300 E(IMPR)=89.865 E(VDW )=818.396 E(ELEC)=-13471.723 | | E(HARM)=37.634 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-11565.393 grad(E)=6.585 E(BOND)=351.110 E(ANGL)=213.424 | | E(DIHE)=464.921 E(IMPR)=101.715 E(VDW )=792.033 E(ELEC)=-13554.214 | | E(HARM)=59.470 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=4.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-11588.203 grad(E)=3.549 E(BOND)=311.410 E(ANGL)=201.277 | | E(DIHE)=466.253 E(IMPR)=96.475 E(VDW )=801.380 E(ELEC)=-13520.670 | | E(HARM)=49.738 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-11633.517 grad(E)=2.578 E(BOND)=298.473 E(ANGL)=187.351 | | E(DIHE)=465.289 E(IMPR)=96.287 E(VDW )=793.566 E(ELEC)=-13535.914 | | E(HARM)=56.204 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-11638.663 grad(E)=3.442 E(BOND)=303.887 E(ANGL)=183.874 | | E(DIHE)=464.856 E(IMPR)=96.545 E(VDW )=790.343 E(ELEC)=-13542.974 | | E(HARM)=59.588 E(CDIH)=0.235 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11690.253 grad(E)=3.223 E(BOND)=312.895 E(ANGL)=181.384 | | E(DIHE)=464.028 E(IMPR)=97.396 E(VDW )=785.441 E(ELEC)=-13607.042 | | E(HARM)=69.831 E(CDIH)=0.239 E(NCS )=0.000 E(NOE )=5.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-11690.758 grad(E)=3.563 E(BOND)=317.134 E(ANGL)=182.556 | | E(DIHE)=463.946 E(IMPR)=97.573 E(VDW )=785.061 E(ELEC)=-13614.040 | | E(HARM)=71.098 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=5.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11738.890 grad(E)=3.478 E(BOND)=304.704 E(ANGL)=177.577 | | E(DIHE)=463.114 E(IMPR)=96.351 E(VDW )=782.335 E(ELEC)=-13654.205 | | E(HARM)=83.712 E(CDIH)=0.197 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11739.163 grad(E)=3.222 E(BOND)=303.296 E(ANGL)=176.919 | | E(DIHE)=463.165 E(IMPR)=96.369 E(VDW )=782.397 E(ELEC)=-13651.400 | | E(HARM)=82.713 E(CDIH)=0.197 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11774.474 grad(E)=3.480 E(BOND)=300.668 E(ANGL)=169.630 | | E(DIHE)=462.706 E(IMPR)=91.986 E(VDW )=787.582 E(ELEC)=-13687.781 | | E(HARM)=91.926 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=8.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-11774.924 grad(E)=3.112 E(BOND)=298.038 E(ANGL)=169.584 | | E(DIHE)=462.748 E(IMPR)=92.359 E(VDW )=786.932 E(ELEC)=-13684.111 | | E(HARM)=90.889 E(CDIH)=0.286 E(NCS )=0.000 E(NOE )=8.352 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11811.959 grad(E)=2.937 E(BOND)=300.939 E(ANGL)=173.736 | | E(DIHE)=462.005 E(IMPR)=92.610 E(VDW )=792.625 E(ELEC)=-13745.217 | | E(HARM)=101.967 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=8.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11812.679 grad(E)=3.353 E(BOND)=305.100 E(ANGL)=175.532 | | E(DIHE)=461.890 E(IMPR)=92.709 E(VDW )=793.685 E(ELEC)=-13755.039 | | E(HARM)=103.913 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=9.015 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-11856.652 grad(E)=2.921 E(BOND)=307.110 E(ANGL)=168.672 | | E(DIHE)=460.489 E(IMPR)=91.255 E(VDW )=796.991 E(ELEC)=-13811.079 | | E(HARM)=120.087 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=9.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-11857.913 grad(E)=3.389 E(BOND)=312.415 E(ANGL)=169.195 | | E(DIHE)=460.213 E(IMPR)=91.080 E(VDW )=797.899 E(ELEC)=-13822.366 | | E(HARM)=123.642 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=9.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11895.739 grad(E)=3.670 E(BOND)=321.279 E(ANGL)=176.509 | | E(DIHE)=458.190 E(IMPR)=90.194 E(VDW )=798.910 E(ELEC)=-13899.517 | | E(HARM)=147.616 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=9.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11896.831 grad(E)=3.144 E(BOND)=315.527 E(ANGL)=174.133 | | E(DIHE)=458.471 E(IMPR)=90.257 E(VDW )=798.577 E(ELEC)=-13888.458 | | E(HARM)=143.950 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11925.764 grad(E)=3.148 E(BOND)=324.003 E(ANGL)=189.524 | | E(DIHE)=456.977 E(IMPR)=91.625 E(VDW )=797.633 E(ELEC)=-13959.910 | | E(HARM)=164.632 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=9.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11925.935 grad(E)=2.941 E(BOND)=321.748 E(ANGL)=188.063 | | E(DIHE)=457.080 E(IMPR)=91.509 E(VDW )=797.629 E(ELEC)=-13954.810 | | E(HARM)=163.082 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=9.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11958.194 grad(E)=2.568 E(BOND)=314.829 E(ANGL)=188.380 | | E(DIHE)=455.856 E(IMPR)=91.400 E(VDW )=797.318 E(ELEC)=-13994.094 | | E(HARM)=179.063 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=8.779 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11959.096 grad(E)=3.017 E(BOND)=317.493 E(ANGL)=189.429 | | E(DIHE)=455.616 E(IMPR)=91.432 E(VDW )=797.423 E(ELEC)=-14001.856 | | E(HARM)=182.394 E(CDIH)=0.257 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11996.159 grad(E)=2.821 E(BOND)=312.667 E(ANGL)=191.827 | | E(DIHE)=454.074 E(IMPR)=91.494 E(VDW )=800.172 E(ELEC)=-14055.734 | | E(HARM)=200.720 E(CDIH)=0.195 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11996.678 grad(E)=3.180 E(BOND)=315.266 E(ANGL)=192.947 | | E(DIHE)=453.873 E(IMPR)=91.565 E(VDW )=800.671 E(ELEC)=-14062.950 | | E(HARM)=203.336 E(CDIH)=0.198 E(NCS )=0.000 E(NOE )=8.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12039.896 grad(E)=2.740 E(BOND)=314.439 E(ANGL)=199.128 | | E(DIHE)=452.409 E(IMPR)=90.439 E(VDW )=808.471 E(ELEC)=-14137.404 | | E(HARM)=223.756 E(CDIH)=0.217 E(NCS )=0.000 E(NOE )=8.649 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-12040.874 grad(E)=3.180 E(BOND)=318.602 E(ANGL)=201.919 | | E(DIHE)=452.162 E(IMPR)=90.307 E(VDW )=810.027 E(ELEC)=-14150.491 | | E(HARM)=227.638 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=8.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-12074.893 grad(E)=3.745 E(BOND)=315.456 E(ANGL)=199.544 | | E(DIHE)=451.358 E(IMPR)=86.523 E(VDW )=824.158 E(ELEC)=-14210.894 | | E(HARM)=249.078 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=9.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-12076.863 grad(E)=2.981 E(BOND)=310.312 E(ANGL)=197.983 | | E(DIHE)=451.499 E(IMPR)=87.173 E(VDW )=821.289 E(ELEC)=-14199.416 | | E(HARM)=244.695 E(CDIH)=0.231 E(NCS )=0.000 E(NOE )=9.372 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12783 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12321.558 grad(E)=3.000 E(BOND)=310.312 E(ANGL)=197.983 | | E(DIHE)=451.499 E(IMPR)=87.173 E(VDW )=821.289 E(ELEC)=-14199.416 | | E(HARM)=0.000 E(CDIH)=0.231 E(NCS )=0.000 E(NOE )=9.372 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12330.060 grad(E)=2.185 E(BOND)=306.562 E(ANGL)=196.867 | | E(DIHE)=451.425 E(IMPR)=87.282 E(VDW )=821.227 E(ELEC)=-14202.938 | | E(HARM)=0.006 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=9.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12338.242 grad(E)=2.005 E(BOND)=308.001 E(ANGL)=195.628 | | E(DIHE)=451.255 E(IMPR)=87.543 E(VDW )=821.113 E(ELEC)=-14211.174 | | E(HARM)=0.069 E(CDIH)=0.246 E(NCS )=0.000 E(NOE )=9.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12350.264 grad(E)=1.493 E(BOND)=306.549 E(ANGL)=190.296 | | E(DIHE)=451.134 E(IMPR)=87.323 E(VDW )=821.349 E(ELEC)=-14216.130 | | E(HARM)=0.142 E(CDIH)=0.198 E(NCS )=0.000 E(NOE )=8.876 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-12357.509 grad(E)=2.185 E(BOND)=313.389 E(ANGL)=184.057 | | E(DIHE)=450.951 E(IMPR)=87.050 E(VDW )=821.842 E(ELEC)=-14224.017 | | E(HARM)=0.396 E(CDIH)=0.200 E(NCS )=0.000 E(NOE )=8.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12377.393 grad(E)=2.363 E(BOND)=315.565 E(ANGL)=175.638 | | E(DIHE)=450.883 E(IMPR)=86.039 E(VDW )=824.787 E(ELEC)=-14240.180 | | E(HARM)=1.217 E(CDIH)=0.251 E(NCS )=0.000 E(NOE )=8.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12377.407 grad(E)=2.427 E(BOND)=315.985 E(ANGL)=175.544 | | E(DIHE)=450.881 E(IMPR)=86.018 E(VDW )=824.877 E(ELEC)=-14240.627 | | E(HARM)=1.249 E(CDIH)=0.260 E(NCS )=0.000 E(NOE )=8.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12398.372 grad(E)=2.193 E(BOND)=321.608 E(ANGL)=177.597 | | E(DIHE)=450.450 E(IMPR)=85.676 E(VDW )=828.651 E(ELEC)=-14274.530 | | E(HARM)=2.736 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=8.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12398.428 grad(E)=2.305 E(BOND)=322.615 E(ANGL)=177.984 | | E(DIHE)=450.427 E(IMPR)=85.671 E(VDW )=828.876 E(ELEC)=-14276.378 | | E(HARM)=2.841 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=8.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12421.079 grad(E)=2.026 E(BOND)=318.167 E(ANGL)=179.155 | | E(DIHE)=449.975 E(IMPR)=85.285 E(VDW )=834.173 E(ELEC)=-14302.281 | | E(HARM)=4.867 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=8.775 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-12422.063 grad(E)=2.473 E(BOND)=320.638 E(ANGL)=180.266 | | E(DIHE)=449.865 E(IMPR)=85.244 E(VDW )=835.622 E(ELEC)=-14308.938 | | E(HARM)=5.519 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=8.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12446.415 grad(E)=2.619 E(BOND)=315.270 E(ANGL)=180.412 | | E(DIHE)=449.671 E(IMPR)=85.394 E(VDW )=843.393 E(ELEC)=-14339.481 | | E(HARM)=9.426 E(CDIH)=0.319 E(NCS )=0.000 E(NOE )=9.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12446.445 grad(E)=2.712 E(BOND)=315.717 E(ANGL)=180.560 | | E(DIHE)=449.665 E(IMPR)=85.408 E(VDW )=843.689 E(ELEC)=-14340.586 | | E(HARM)=9.594 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=9.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12474.277 grad(E)=2.263 E(BOND)=315.676 E(ANGL)=184.962 | | E(DIHE)=448.829 E(IMPR)=85.366 E(VDW )=852.246 E(ELEC)=-14386.510 | | E(HARM)=15.305 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=9.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12474.822 grad(E)=2.597 E(BOND)=318.577 E(ANGL)=186.394 | | E(DIHE)=448.697 E(IMPR)=85.390 E(VDW )=853.712 E(ELEC)=-14393.974 | | E(HARM)=16.396 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=9.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12503.996 grad(E)=2.578 E(BOND)=319.882 E(ANGL)=185.936 | | E(DIHE)=447.527 E(IMPR)=85.493 E(VDW )=862.485 E(ELEC)=-14439.884 | | E(HARM)=24.789 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=9.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12504.454 grad(E)=2.914 E(BOND)=322.677 E(ANGL)=186.617 | | E(DIHE)=447.365 E(IMPR)=85.533 E(VDW )=863.811 E(ELEC)=-14446.438 | | E(HARM)=26.163 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12536.817 grad(E)=2.673 E(BOND)=324.206 E(ANGL)=185.257 | | E(DIHE)=446.150 E(IMPR)=86.265 E(VDW )=875.216 E(ELEC)=-14501.962 | | E(HARM)=38.471 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=8.779 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-12537.060 grad(E)=2.912 E(BOND)=326.409 E(ANGL)=185.655 | | E(DIHE)=446.038 E(IMPR)=86.356 E(VDW )=876.370 E(ELEC)=-14507.265 | | E(HARM)=39.791 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=8.734 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12567.805 grad(E)=2.897 E(BOND)=336.905 E(ANGL)=188.952 | | E(DIHE)=444.347 E(IMPR)=86.711 E(VDW )=889.860 E(ELEC)=-14579.370 | | E(HARM)=56.514 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=7.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12567.906 grad(E)=2.740 E(BOND)=335.054 E(ANGL)=188.455 | | E(DIHE)=444.437 E(IMPR)=86.676 E(VDW )=889.081 E(ELEC)=-14575.437 | | E(HARM)=55.515 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=7.808 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12595.381 grad(E)=2.652 E(BOND)=334.084 E(ANGL)=188.372 | | E(DIHE)=442.503 E(IMPR)=86.767 E(VDW )=899.425 E(ELEC)=-14626.017 | | E(HARM)=71.384 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=7.495 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12595.392 grad(E)=2.703 E(BOND)=334.472 E(ANGL)=188.456 | | E(DIHE)=442.465 E(IMPR)=86.774 E(VDW )=899.649 E(ELEC)=-14627.046 | | E(HARM)=71.731 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=7.494 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12623.487 grad(E)=2.467 E(BOND)=333.047 E(ANGL)=186.597 | | E(DIHE)=441.283 E(IMPR)=86.729 E(VDW )=910.031 E(ELEC)=-14678.171 | | E(HARM)=88.990 E(CDIH)=0.387 E(NCS )=0.000 E(NOE )=7.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12623.567 grad(E)=2.597 E(BOND)=334.043 E(ANGL)=186.762 | | E(DIHE)=441.218 E(IMPR)=86.743 E(VDW )=910.666 E(ELEC)=-14681.079 | | E(HARM)=90.040 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=7.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12647.693 grad(E)=2.778 E(BOND)=332.988 E(ANGL)=190.664 | | E(DIHE)=440.115 E(IMPR)=87.134 E(VDW )=920.953 E(ELEC)=-14736.163 | | E(HARM)=108.384 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=7.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.824 grad(E)=2.586 E(BOND)=331.768 E(ANGL)=190.069 | | E(DIHE)=440.187 E(IMPR)=87.091 E(VDW )=920.197 E(ELEC)=-14732.372 | | E(HARM)=107.053 E(CDIH)=0.363 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12672.865 grad(E)=2.393 E(BOND)=325.817 E(ANGL)=189.445 | | E(DIHE)=438.713 E(IMPR)=86.699 E(VDW )=928.680 E(ELEC)=-14775.756 | | E(HARM)=124.750 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=8.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12672.913 grad(E)=2.498 E(BOND)=326.367 E(ANGL)=189.599 | | E(DIHE)=438.647 E(IMPR)=86.690 E(VDW )=929.099 E(ELEC)=-14777.759 | | E(HARM)=125.610 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12695.714 grad(E)=2.490 E(BOND)=328.363 E(ANGL)=188.989 | | E(DIHE)=438.092 E(IMPR)=85.705 E(VDW )=937.559 E(ELEC)=-14826.865 | | E(HARM)=143.485 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12695.722 grad(E)=2.445 E(BOND)=327.997 E(ANGL)=188.929 | | E(DIHE)=438.102 E(IMPR)=85.720 E(VDW )=937.390 E(ELEC)=-14825.938 | | E(HARM)=143.131 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=8.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12720.896 grad(E)=2.381 E(BOND)=334.224 E(ANGL)=188.660 | | E(DIHE)=436.989 E(IMPR)=84.210 E(VDW )=944.472 E(ELEC)=-14878.599 | | E(HARM)=160.299 E(CDIH)=0.432 E(NCS )=0.000 E(NOE )=8.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-12721.450 grad(E)=2.746 E(BOND)=337.912 E(ANGL)=189.361 | | E(DIHE)=436.801 E(IMPR)=84.000 E(VDW )=945.797 E(ELEC)=-14887.719 | | E(HARM)=163.436 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=8.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12744.782 grad(E)=2.359 E(BOND)=340.549 E(ANGL)=186.838 | | E(DIHE)=435.373 E(IMPR)=83.086 E(VDW )=954.145 E(ELEC)=-14939.688 | | E(HARM)=184.844 E(CDIH)=1.017 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12744.976 grad(E)=2.162 E(BOND)=338.784 E(ANGL)=186.684 | | E(DIHE)=435.489 E(IMPR)=83.138 E(VDW )=953.381 E(ELEC)=-14935.332 | | E(HARM)=182.965 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=8.989 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12760.006 grad(E)=2.034 E(BOND)=337.110 E(ANGL)=185.451 | | E(DIHE)=434.867 E(IMPR)=82.906 E(VDW )=958.358 E(ELEC)=-14962.995 | | E(HARM)=194.326 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=9.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12760.039 grad(E)=2.128 E(BOND)=337.598 E(ANGL)=185.481 | | E(DIHE)=434.837 E(IMPR)=82.899 E(VDW )=958.620 E(ELEC)=-14964.370 | | E(HARM)=194.909 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12778.682 grad(E)=1.798 E(BOND)=335.967 E(ANGL)=186.685 | | E(DIHE)=433.605 E(IMPR)=83.099 E(VDW )=961.822 E(ELEC)=-14995.719 | | E(HARM)=206.184 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=9.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-12780.300 grad(E)=2.332 E(BOND)=339.444 E(ANGL)=188.194 | | E(DIHE)=433.141 E(IMPR)=83.218 E(VDW )=963.255 E(ELEC)=-15008.079 | | E(HARM)=210.834 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=9.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12797.414 grad(E)=2.473 E(BOND)=337.199 E(ANGL)=189.981 | | E(DIHE)=431.331 E(IMPR)=83.976 E(VDW )=966.247 E(ELEC)=-15042.585 | | E(HARM)=227.040 E(CDIH)=0.452 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4261 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4261 atoms have been selected out of 4261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1605 atoms have been selected out of 4261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55711 -7.31502 -13.70861 velocity [A/ps] : -0.01466 0.00017 -0.00638 ang. mom. [amu A/ps] : 20086.28473 -27298.32582 14852.56159 kin. ener. [Kcal/mol] : 0.06508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55711 -7.31502 -13.70861 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)=-11791.488 E(kin)=1232.966 temperature=97.075 | | Etotal =-13024.454 grad(E)=2.518 E(BOND)=337.199 E(ANGL)=189.981 | | E(DIHE)=431.331 E(IMPR)=83.976 E(VDW )=966.247 E(ELEC)=-15042.585 | | E(HARM)=0.000 E(CDIH)=0.452 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 | ------------------------------------------------------------------------------- NBONDS: found 388668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10572.462 E(kin)=1124.262 temperature=88.517 | | Etotal =-11696.724 grad(E)=16.131 E(BOND)=701.779 E(ANGL)=425.871 | | E(DIHE)=428.857 E(IMPR)=91.242 E(VDW )=922.607 E(ELEC)=-14694.447 | | E(HARM)=411.998 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=14.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11045.890 E(kin)=1074.070 temperature=84.565 | | Etotal =-12119.959 grad(E)=13.000 E(BOND)=563.378 E(ANGL)=357.181 | | E(DIHE)=430.318 E(IMPR)=88.849 E(VDW )=973.478 E(ELEC)=-14866.368 | | E(HARM)=319.575 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=12.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=386.132 E(kin)=129.090 temperature=10.164 | | Etotal =322.657 grad(E)=2.416 E(BOND)=71.633 E(ANGL)=58.159 | | E(DIHE)=0.748 E(IMPR)=1.943 E(VDW )=33.534 E(ELEC)=124.602 | | E(HARM)=145.431 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10764.040 E(kin)=1286.739 temperature=101.309 | | Etotal =-12050.779 grad(E)=14.990 E(BOND)=566.430 E(ANGL)=423.315 | | E(DIHE)=427.131 E(IMPR)=98.978 E(VDW )=1036.413 E(ELEC)=-15003.363 | | E(HARM)=388.128 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=11.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10646.433 E(kin)=1307.697 temperature=102.959 | | Etotal =-11954.130 grad(E)=14.221 E(BOND)=593.354 E(ANGL)=388.653 | | E(DIHE)=428.214 E(IMPR)=96.349 E(VDW )=985.011 E(ELEC)=-14883.475 | | E(HARM)=424.865 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=11.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.373 E(kin)=97.231 temperature=7.655 | | Etotal =115.096 grad(E)=1.734 E(BOND)=69.800 E(ANGL)=49.066 | | E(DIHE)=0.887 E(IMPR)=3.591 E(VDW )=28.654 E(ELEC)=86.503 | | E(HARM)=26.358 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=1.383 | | 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)=-10846.161 E(kin)=1190.883 temperature=93.762 | | Etotal =-12037.045 grad(E)=13.610 E(BOND)=578.366 E(ANGL)=372.917 | | E(DIHE)=429.266 E(IMPR)=92.599 E(VDW )=979.245 E(ELEC)=-14874.922 | | E(HARM)=372.220 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=12.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=341.153 E(kin)=163.415 temperature=12.866 | | Etotal =256.031 grad(E)=2.190 E(BOND)=72.293 E(ANGL)=56.059 | | E(DIHE)=1.334 E(IMPR)=4.733 E(VDW )=31.718 E(ELEC)=107.599 | | E(HARM)=117.021 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=1.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 388804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10744.330 E(kin)=1338.271 temperature=105.366 | | Etotal =-12082.600 grad(E)=12.749 E(BOND)=578.422 E(ANGL)=357.471 | | E(DIHE)=437.676 E(IMPR)=105.913 E(VDW )=963.734 E(ELEC)=-14940.855 | | E(HARM)=400.836 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=12.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10754.526 E(kin)=1268.621 temperature=99.883 | | Etotal =-12023.148 grad(E)=13.842 E(BOND)=584.529 E(ANGL)=388.384 | | E(DIHE)=432.094 E(IMPR)=104.357 E(VDW )=1002.099 E(ELEC)=-14930.719 | | E(HARM)=382.475 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=12.446 | | 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)=16.195 E(kin)=79.673 temperature=6.273 | | Etotal =76.786 grad(E)=1.371 E(BOND)=58.554 E(ANGL)=33.373 | | E(DIHE)=3.388 E(IMPR)=2.161 E(VDW )=28.453 E(ELEC)=35.766 | | E(HARM)=13.584 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=1.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10815.616 E(kin)=1216.796 temperature=95.802 | | Etotal =-12032.412 grad(E)=13.688 E(BOND)=580.421 E(ANGL)=378.073 | | E(DIHE)=430.209 E(IMPR)=96.518 E(VDW )=986.863 E(ELEC)=-14893.521 | | E(HARM)=375.638 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=12.328 | | 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 150 steps ----------------------- | E(kin)+E(total)=282.035 E(kin)=145.815 temperature=11.480 | | Etotal =213.798 grad(E)=1.958 E(BOND)=68.084 E(ANGL)=50.195 | | E(DIHE)=2.606 E(IMPR)=6.871 E(VDW )=32.506 E(ELEC)=94.003 | | E(HARM)=95.991 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=1.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10824.489 E(kin)=1209.805 temperature=95.252 | | Etotal =-12034.294 grad(E)=14.399 E(BOND)=607.971 E(ANGL)=396.638 | | E(DIHE)=436.471 E(IMPR)=95.265 E(VDW )=1033.002 E(ELEC)=-15005.519 | | E(HARM)=390.933 E(CDIH)=0.156 E(NCS )=0.000 E(NOE )=10.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10794.173 E(kin)=1282.153 temperature=100.948 | | Etotal =-12076.326 grad(E)=13.785 E(BOND)=570.957 E(ANGL)=381.610 | | E(DIHE)=437.226 E(IMPR)=99.190 E(VDW )=987.902 E(ELEC)=-14963.585 | | E(HARM)=398.215 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=11.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.126 E(kin)=57.006 temperature=4.488 | | Etotal =54.911 grad(E)=0.871 E(BOND)=48.642 E(ANGL)=22.046 | | E(DIHE)=0.667 E(IMPR)=2.970 E(VDW )=22.508 E(ELEC)=34.909 | | E(HARM)=6.573 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=0.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10810.255 E(kin)=1233.135 temperature=97.089 | | Etotal =-12043.391 grad(E)=13.712 E(BOND)=578.055 E(ANGL)=378.957 | | E(DIHE)=431.963 E(IMPR)=97.186 E(VDW )=987.123 E(ELEC)=-14911.037 | | E(HARM)=381.283 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=12.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=244.654 E(kin)=132.513 temperature=10.433 | | Etotal =188.143 grad(E)=1.751 E(BOND)=63.913 E(ANGL)=44.872 | | E(DIHE)=3.800 E(IMPR)=6.241 E(VDW )=30.320 E(ELEC)=88.614 | | E(HARM)=83.768 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.679 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55702 -7.31198 -13.70768 velocity [A/ps] : -0.00069 0.02037 0.01169 ang. mom. [amu A/ps] : -42316.29494-161512.79934 143332.97595 kin. ener. [Kcal/mol] : 0.14054 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: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1605 atoms have been selected out of 4261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55702 -7.31198 -13.70768 velocity [A/ps] : -0.00354 0.03797 0.01631 ang. mom. [amu A/ps] : 59893.66657-135771.80810 -45726.70318 kin. ener. [Kcal/mol] : 0.43798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55702 -7.31198 -13.70768 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)=-9877.234 E(kin)=2547.993 temperature=200.612 | | Etotal =-12425.227 grad(E)=14.158 E(BOND)=607.971 E(ANGL)=396.638 | | E(DIHE)=436.471 E(IMPR)=95.265 E(VDW )=1033.002 E(ELEC)=-15005.519 | | E(HARM)=0.000 E(CDIH)=0.156 E(NCS )=0.000 E(NOE )=10.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8171.997 E(kin)=2374.508 temperature=186.952 | | Etotal =-10546.505 grad(E)=23.258 E(BOND)=1139.378 E(ANGL)=674.788 | | E(DIHE)=442.174 E(IMPR)=108.645 E(VDW )=980.256 E(ELEC)=-14683.274 | | E(HARM)=770.834 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=19.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8856.260 E(kin)=2261.553 temperature=178.059 | | Etotal =-11117.814 grad(E)=20.835 E(BOND)=933.866 E(ANGL)=600.314 | | E(DIHE)=438.027 E(IMPR)=97.089 E(VDW )=1039.456 E(ELEC)=-14849.205 | | E(HARM)=606.433 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=14.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=552.658 E(kin)=160.619 temperature=12.646 | | Etotal =470.379 grad(E)=1.924 E(BOND)=103.183 E(ANGL)=79.284 | | E(DIHE)=1.842 E(IMPR)=4.605 E(VDW )=44.546 E(ELEC)=123.709 | | E(HARM)=267.059 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8213.032 E(kin)=2544.662 temperature=200.349 | | Etotal =-10757.694 grad(E)=23.281 E(BOND)=991.887 E(ANGL)=726.929 | | E(DIHE)=434.104 E(IMPR)=104.405 E(VDW )=1118.946 E(ELEC)=-14854.830 | | E(HARM)=701.659 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=17.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8166.131 E(kin)=2552.901 temperature=200.998 | | Etotal =-10719.032 grad(E)=22.410 E(BOND)=1021.782 E(ANGL)=668.052 | | E(DIHE)=437.951 E(IMPR)=108.588 E(VDW )=1051.568 E(ELEC)=-14752.721 | | E(HARM)=729.926 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=13.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.593 E(kin)=100.976 temperature=7.950 | | Etotal =101.290 grad(E)=1.179 E(BOND)=75.088 E(ANGL)=55.448 | | E(DIHE)=2.768 E(IMPR)=2.680 E(VDW )=36.528 E(ELEC)=67.814 | | E(HARM)=13.109 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8511.196 E(kin)=2407.227 temperature=189.529 | | Etotal =-10918.423 grad(E)=21.623 E(BOND)=977.824 E(ANGL)=634.183 | | E(DIHE)=437.989 E(IMPR)=102.839 E(VDW )=1045.512 E(ELEC)=-14800.963 | | E(HARM)=668.180 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=14.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=521.597 E(kin)=198.036 temperature=15.592 | | Etotal =394.354 grad(E)=1.779 E(BOND)=100.373 E(ANGL)=76.337 | | E(DIHE)=2.352 E(IMPR)=6.874 E(VDW )=41.182 E(ELEC)=110.809 | | E(HARM)=198.894 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=3.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8240.271 E(kin)=2572.857 temperature=202.569 | | Etotal =-10813.128 grad(E)=21.766 E(BOND)=953.682 E(ANGL)=628.199 | | E(DIHE)=435.839 E(IMPR)=111.466 E(VDW )=1006.698 E(ELEC)=-14681.902 | | E(HARM)=706.892 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=23.328 | | 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)=-8254.202 E(kin)=2544.344 temperature=200.324 | | Etotal =-10798.546 grad(E)=22.180 E(BOND)=1007.328 E(ANGL)=656.932 | | E(DIHE)=435.215 E(IMPR)=107.291 E(VDW )=1061.783 E(ELEC)=-14765.721 | | E(HARM)=678.215 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=18.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.162 E(kin)=80.127 temperature=6.309 | | Etotal =78.105 grad(E)=0.986 E(BOND)=67.650 E(ANGL)=45.509 | | E(DIHE)=0.761 E(IMPR)=3.120 E(VDW )=38.117 E(ELEC)=48.794 | | E(HARM)=16.161 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=1.791 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8425.531 E(kin)=2452.933 temperature=193.127 | | Etotal =-10878.464 grad(E)=21.809 E(BOND)=987.659 E(ANGL)=641.766 | | E(DIHE)=437.064 E(IMPR)=104.323 E(VDW )=1050.936 E(ELEC)=-14789.216 | | E(HARM)=671.525 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=15.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=442.916 E(kin)=180.177 temperature=14.186 | | Etotal =330.005 grad(E)=1.582 E(BOND)=91.845 E(ANGL)=68.485 | | E(DIHE)=2.364 E(IMPR)=6.257 E(VDW )=40.912 E(ELEC)=96.205 | | E(HARM)=162.733 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 388986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8308.136 E(kin)=2596.643 temperature=204.442 | | Etotal =-10904.779 grad(E)=21.271 E(BOND)=930.748 E(ANGL)=600.563 | | E(DIHE)=436.188 E(IMPR)=100.350 E(VDW )=1058.485 E(ELEC)=-14721.839 | | E(HARM)=672.803 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=14.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8273.889 E(kin)=2552.977 temperature=201.004 | | Etotal =-10826.866 grad(E)=22.109 E(BOND)=999.682 E(ANGL)=650.057 | | E(DIHE)=435.814 E(IMPR)=106.485 E(VDW )=1026.667 E(ELEC)=-14761.523 | | E(HARM)=698.416 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=15.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.775 E(kin)=62.643 temperature=4.932 | | Etotal =64.781 grad(E)=0.848 E(BOND)=51.429 E(ANGL)=33.817 | | E(DIHE)=1.126 E(IMPR)=3.308 E(VDW )=27.685 E(ELEC)=51.716 | | E(HARM)=12.571 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8387.621 E(kin)=2477.944 temperature=195.096 | | Etotal =-10865.564 grad(E)=21.884 E(BOND)=990.665 E(ANGL)=643.839 | | E(DIHE)=436.752 E(IMPR)=104.863 E(VDW )=1044.868 E(ELEC)=-14782.293 | | E(HARM)=678.248 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=15.667 | | 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 200 steps ----------------------- | E(kin)+E(total)=389.323 E(kin)=164.940 temperature=12.986 | | Etotal =288.489 grad(E)=1.440 E(BOND)=83.755 E(ANGL)=61.778 | | E(DIHE)=2.191 E(IMPR)=5.743 E(VDW )=39.464 E(ELEC)=88.056 | | E(HARM)=141.551 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55280 -7.31313 -13.71236 velocity [A/ps] : -0.03316 -0.00392 -0.04977 ang. mom. [amu A/ps] : 70077.12104 32152.25868 -3174.84614 kin. ener. [Kcal/mol] : 0.91462 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: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1605 atoms have been selected out of 4261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55280 -7.31313 -13.71236 velocity [A/ps] : 0.00063 -0.01205 -0.00791 ang. mom. [amu A/ps] :-134230.94919 -43724.19982-136524.52679 kin. ener. [Kcal/mol] : 0.05298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55280 -7.31313 -13.71236 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)=-7735.935 E(kin)=3841.647 temperature=302.465 | | Etotal =-11577.582 grad(E)=20.912 E(BOND)=930.748 E(ANGL)=600.563 | | E(DIHE)=436.188 E(IMPR)=100.350 E(VDW )=1058.485 E(ELEC)=-14721.839 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=14.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5630.918 E(kin)=3691.758 temperature=290.664 | | Etotal =-9322.675 grad(E)=28.739 E(BOND)=1564.980 E(ANGL)=907.844 | | E(DIHE)=433.272 E(IMPR)=111.497 E(VDW )=952.591 E(ELEC)=-14360.589 | | E(HARM)=1045.574 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=19.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6490.129 E(kin)=3465.688 temperature=272.865 | | Etotal =-9955.817 grad(E)=26.452 E(BOND)=1350.546 E(ANGL)=842.842 | | E(DIHE)=437.218 E(IMPR)=106.024 E(VDW )=1075.261 E(ELEC)=-14629.235 | | E(HARM)=838.180 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=20.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=707.602 E(kin)=195.967 temperature=15.429 | | Etotal =612.312 grad(E)=1.759 E(BOND)=118.915 E(ANGL)=89.850 | | E(DIHE)=2.940 E(IMPR)=4.582 E(VDW )=77.215 E(ELEC)=163.244 | | E(HARM)=369.508 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=3.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5637.919 E(kin)=3819.885 temperature=300.752 | | Etotal =-9457.805 grad(E)=28.760 E(BOND)=1450.345 E(ANGL)=976.105 | | E(DIHE)=439.209 E(IMPR)=107.333 E(VDW )=1142.557 E(ELEC)=-14589.398 | | E(HARM)=989.339 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=21.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5626.872 E(kin)=3815.547 temperature=300.410 | | Etotal =-9442.419 grad(E)=28.091 E(BOND)=1470.803 E(ANGL)=937.306 | | E(DIHE)=435.897 E(IMPR)=108.196 E(VDW )=1038.511 E(ELEC)=-14453.211 | | E(HARM)=996.014 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=21.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.169 E(kin)=87.911 temperature=6.921 | | Etotal =86.473 grad(E)=0.953 E(BOND)=70.471 E(ANGL)=56.867 | | E(DIHE)=1.450 E(IMPR)=1.766 E(VDW )=59.379 E(ELEC)=90.650 | | E(HARM)=15.037 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6058.500 E(kin)=3640.617 temperature=286.637 | | Etotal =-9699.118 grad(E)=27.272 E(BOND)=1410.675 E(ANGL)=890.074 | | E(DIHE)=436.557 E(IMPR)=107.110 E(VDW )=1056.886 E(ELEC)=-14541.223 | | E(HARM)=917.097 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=20.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=660.863 E(kin)=231.659 temperature=18.239 | | Etotal =507.047 grad(E)=1.635 E(BOND)=114.755 E(ANGL)=88.794 | | E(DIHE)=2.410 E(IMPR)=3.638 E(VDW )=71.285 E(ELEC)=158.679 | | E(HARM)=273.146 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=4.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5662.019 E(kin)=3795.030 temperature=298.795 | | Etotal =-9457.048 grad(E)=27.878 E(BOND)=1470.247 E(ANGL)=892.560 | | E(DIHE)=443.236 E(IMPR)=114.756 E(VDW )=1025.579 E(ELEC)=-14393.308 | | E(HARM)=972.745 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=14.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5681.010 E(kin)=3812.383 temperature=300.161 | | Etotal =-9493.393 grad(E)=27.988 E(BOND)=1457.852 E(ANGL)=911.667 | | E(DIHE)=440.424 E(IMPR)=109.963 E(VDW )=1085.026 E(ELEC)=-14474.347 | | E(HARM)=954.823 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=18.094 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.205 E(kin)=67.023 temperature=5.277 | | Etotal =67.718 grad(E)=0.689 E(BOND)=68.790 E(ANGL)=45.971 | | E(DIHE)=1.463 E(IMPR)=2.047 E(VDW )=40.065 E(ELEC)=65.279 | | E(HARM)=14.591 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=4.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5932.670 E(kin)=3697.873 temperature=291.145 | | Etotal =-9630.543 grad(E)=27.510 E(BOND)=1426.400 E(ANGL)=897.272 | | E(DIHE)=437.846 E(IMPR)=108.061 E(VDW )=1066.266 E(ELEC)=-14518.931 | | E(HARM)=929.672 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=19.995 | | 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 150 steps ----------------------- | E(kin)+E(total)=568.336 E(kin)=209.359 temperature=16.483 | | Etotal =427.003 grad(E)=1.434 E(BOND)=104.169 E(ANGL)=77.873 | | E(DIHE)=2.812 E(IMPR)=3.468 E(VDW )=64.022 E(ELEC)=138.566 | | E(HARM)=223.890 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=4.432 | | 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 389241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5742.987 E(kin)=3931.767 temperature=309.560 | | Etotal =-9674.754 grad(E)=27.009 E(BOND)=1350.353 E(ANGL)=882.356 | | E(DIHE)=438.235 E(IMPR)=111.182 E(VDW )=1104.722 E(ELEC)=-14527.532 | | E(HARM)=943.328 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=17.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5693.393 E(kin)=3827.334 temperature=301.338 | | Etotal =-9520.726 grad(E)=27.983 E(BOND)=1451.648 E(ANGL)=910.773 | | E(DIHE)=443.628 E(IMPR)=110.509 E(VDW )=1050.377 E(ELEC)=-14491.766 | | E(HARM)=983.380 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=17.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.414 E(kin)=55.528 temperature=4.372 | | Etotal =61.228 grad(E)=0.561 E(BOND)=70.359 E(ANGL)=35.648 | | E(DIHE)=1.790 E(IMPR)=3.414 E(VDW )=29.488 E(ELEC)=69.136 | | E(HARM)=11.438 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=4.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5872.851 E(kin)=3730.238 temperature=293.693 | | Etotal =-9603.089 grad(E)=27.629 E(BOND)=1432.712 E(ANGL)=900.647 | | E(DIHE)=439.292 E(IMPR)=108.673 E(VDW )=1062.294 E(ELEC)=-14512.140 | | E(HARM)=943.099 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=19.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=503.117 E(kin)=191.798 temperature=15.101 | | Etotal =374.095 grad(E)=1.289 E(BOND)=97.445 E(ANGL)=70.000 | | E(DIHE)=3.606 E(IMPR)=3.614 E(VDW )=57.783 E(ELEC)=125.434 | | E(HARM)=195.367 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=4.571 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.54731 -7.31547 -13.70890 velocity [A/ps] : 0.03054 0.01324 -0.02076 ang. mom. [amu A/ps] : 186781.70221 160203.59958 113240.05384 kin. ener. [Kcal/mol] : 0.39180 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: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1605 atoms have been selected out of 4261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.54731 -7.31547 -13.70890 velocity [A/ps] : -0.02831 0.03540 0.02452 ang. mom. [amu A/ps] : 4022.16714 49677.67186 143467.44762 kin. ener. [Kcal/mol] : 0.67622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.54731 -7.31547 -13.70890 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)=-5493.676 E(kin)=5124.405 temperature=403.461 | | Etotal =-10618.081 grad(E)=26.569 E(BOND)=1350.353 E(ANGL)=882.356 | | E(DIHE)=438.235 E(IMPR)=111.182 E(VDW )=1104.722 E(ELEC)=-14527.532 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=17.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2984.435 E(kin)=4939.552 temperature=388.906 | | Etotal =-7923.987 grad(E)=34.181 E(BOND)=1884.429 E(ANGL)=1251.036 | | E(DIHE)=439.109 E(IMPR)=118.067 E(VDW )=911.758 E(ELEC)=-13963.126 | | E(HARM)=1406.106 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=20.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4063.331 E(kin)=4669.041 temperature=367.608 | | Etotal =-8732.372 grad(E)=31.766 E(BOND)=1728.320 E(ANGL)=1112.091 | | E(DIHE)=435.368 E(IMPR)=110.107 E(VDW )=1045.848 E(ELEC)=-14274.976 | | E(HARM)=1086.055 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=20.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=852.580 E(kin)=215.290 temperature=16.950 | | Etotal =765.327 grad(E)=1.764 E(BOND)=128.757 E(ANGL)=96.030 | | E(DIHE)=1.881 E(IMPR)=7.292 E(VDW )=108.868 E(ELEC)=212.780 | | E(HARM)=483.231 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=2.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3151.035 E(kin)=5097.215 temperature=401.320 | | Etotal =-8248.249 grad(E)=33.891 E(BOND)=1959.281 E(ANGL)=1251.470 | | E(DIHE)=430.625 E(IMPR)=110.651 E(VDW )=1133.424 E(ELEC)=-14393.401 | | E(HARM)=1229.667 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=24.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3023.309 E(kin)=5111.932 temperature=402.478 | | Etotal =-8135.241 grad(E)=33.527 E(BOND)=1890.665 E(ANGL)=1208.148 | | E(DIHE)=432.934 E(IMPR)=116.258 E(VDW )=1012.847 E(ELEC)=-14092.973 | | E(HARM)=1274.757 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=18.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.192 E(kin)=86.867 temperature=6.839 | | Etotal =115.063 grad(E)=0.907 E(BOND)=77.727 E(ANGL)=76.244 | | E(DIHE)=2.053 E(IMPR)=6.683 E(VDW )=72.333 E(ELEC)=117.103 | | E(HARM)=39.457 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=2.383 | | 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)=-3543.320 E(kin)=4890.486 temperature=385.043 | | Etotal =-8433.806 grad(E)=32.647 E(BOND)=1809.492 E(ANGL)=1160.120 | | E(DIHE)=434.151 E(IMPR)=113.183 E(VDW )=1029.347 E(ELEC)=-14183.975 | | E(HARM)=1180.406 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=19.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=797.289 E(kin)=275.656 temperature=21.703 | | Etotal =623.397 grad(E)=1.656 E(BOND)=133.787 E(ANGL)=99.117 | | E(DIHE)=2.315 E(IMPR)=7.641 E(VDW )=93.885 E(ELEC)=194.359 | | E(HARM)=355.579 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3132.624 E(kin)=5098.715 temperature=401.438 | | Etotal =-8231.339 grad(E)=32.923 E(BOND)=1914.393 E(ANGL)=1175.097 | | E(DIHE)=437.287 E(IMPR)=120.361 E(VDW )=992.064 E(ELEC)=-14160.818 | | E(HARM)=1265.148 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=22.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3153.769 E(kin)=5076.353 temperature=399.677 | | Etotal =-8230.122 grad(E)=33.273 E(BOND)=1866.579 E(ANGL)=1215.935 | | E(DIHE)=433.949 E(IMPR)=117.689 E(VDW )=1089.145 E(ELEC)=-14211.738 | | E(HARM)=1229.904 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=24.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.441 E(kin)=71.969 temperature=5.666 | | Etotal =75.218 grad(E)=0.822 E(BOND)=62.679 E(ANGL)=65.842 | | E(DIHE)=3.640 E(IMPR)=3.267 E(VDW )=53.029 E(ELEC)=77.120 | | E(HARM)=16.533 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3413.469 E(kin)=4952.442 temperature=389.921 | | Etotal =-8365.912 grad(E)=32.855 E(BOND)=1828.521 E(ANGL)=1178.725 | | E(DIHE)=434.083 E(IMPR)=114.685 E(VDW )=1049.280 E(ELEC)=-14193.229 | | E(HARM)=1196.906 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=21.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=676.473 E(kin)=245.073 temperature=19.295 | | Etotal =519.796 grad(E)=1.463 E(BOND)=118.179 E(ANGL)=93.203 | | E(DIHE)=2.828 E(IMPR)=6.855 E(VDW )=87.225 E(ELEC)=165.340 | | E(HARM)=291.422 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=3.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3109.150 E(kin)=5257.276 temperature=413.922 | | Etotal =-8366.426 grad(E)=32.635 E(BOND)=1766.316 E(ANGL)=1155.632 | | E(DIHE)=451.269 E(IMPR)=107.644 E(VDW )=1071.387 E(ELEC)=-14105.638 | | E(HARM)=1160.656 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=22.702 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3063.953 E(kin)=5081.531 temperature=400.085 | | Etotal =-8145.483 grad(E)=33.405 E(BOND)=1865.780 E(ANGL)=1212.611 | | E(DIHE)=443.164 E(IMPR)=112.297 E(VDW )=1021.507 E(ELEC)=-14112.793 | | E(HARM)=1285.530 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=22.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.994 E(kin)=68.582 temperature=5.400 | | Etotal =73.840 grad(E)=0.546 E(BOND)=76.983 E(ANGL)=51.783 | | E(DIHE)=3.787 E(IMPR)=2.000 E(VDW )=21.777 E(ELEC)=44.588 | | E(HARM)=52.240 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=2.446 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3326.090 E(kin)=4984.714 temperature=392.462 | | Etotal =-8310.804 grad(E)=32.993 E(BOND)=1837.836 E(ANGL)=1187.196 | | E(DIHE)=436.354 E(IMPR)=114.088 E(VDW )=1042.336 E(ELEC)=-14173.120 | | E(HARM)=1219.062 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=21.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=605.315 E(kin)=222.140 temperature=17.490 | | Etotal =461.643 grad(E)=1.318 E(BOND)=110.529 E(ANGL)=86.028 | | E(DIHE)=5.005 E(IMPR)=6.108 E(VDW )=77.262 E(ELEC)=149.041 | | E(HARM)=256.612 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55290 -7.30935 -13.71336 velocity [A/ps] : 0.03440 0.02253 -0.02003 ang. mom. [amu A/ps] : -10758.98041-134026.33100 -5398.34143 kin. ener. [Kcal/mol] : 0.53276 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: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1605 atoms have been selected out of 4261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55290 -7.30935 -13.71336 velocity [A/ps] : 0.02071 0.01874 -0.02250 ang. mom. [amu A/ps] : -64219.04531-492280.33474 -45406.59389 kin. ener. [Kcal/mol] : 0.32754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55290 -7.30935 -13.71336 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)=-3240.369 E(kin)=6286.713 temperature=494.973 | | Etotal =-9527.082 grad(E)=32.140 E(BOND)=1766.316 E(ANGL)=1155.632 | | E(DIHE)=451.269 E(IMPR)=107.644 E(VDW )=1071.387 E(ELEC)=-14105.638 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=22.702 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-274.648 E(kin)=6179.155 temperature=486.504 | | Etotal =-6453.803 grad(E)=37.701 E(BOND)=2398.702 E(ANGL)=1491.940 | | E(DIHE)=443.165 E(IMPR)=143.670 E(VDW )=876.585 E(ELEC)=-13592.162 | | E(HARM)=1757.037 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=23.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1602.828 E(kin)=5861.054 temperature=461.459 | | Etotal =-7463.882 grad(E)=35.746 E(BOND)=2117.831 E(ANGL)=1387.808 | | E(DIHE)=442.107 E(IMPR)=118.599 E(VDW )=989.709 E(ELEC)=-13848.842 | | E(HARM)=1302.689 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=22.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1007.540 E(kin)=225.572 temperature=17.760 | | Etotal =929.405 grad(E)=1.653 E(BOND)=161.879 E(ANGL)=102.625 | | E(DIHE)=4.093 E(IMPR)=10.534 E(VDW )=106.541 E(ELEC)=212.884 | | E(HARM)=605.822 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=2.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-351.916 E(kin)=6376.371 temperature=502.032 | | Etotal =-6728.287 grad(E)=38.109 E(BOND)=2369.792 E(ANGL)=1541.200 | | E(DIHE)=439.274 E(IMPR)=128.628 E(VDW )=1137.588 E(ELEC)=-13874.592 | | E(HARM)=1507.251 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=18.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-291.199 E(kin)=6370.171 temperature=501.544 | | Etotal =-6661.370 grad(E)=37.815 E(BOND)=2324.801 E(ANGL)=1514.880 | | E(DIHE)=441.706 E(IMPR)=135.685 E(VDW )=964.753 E(ELEC)=-13596.922 | | E(HARM)=1525.928 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=23.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.726 E(kin)=83.599 temperature=6.582 | | Etotal =102.497 grad(E)=0.570 E(BOND)=89.413 E(ANGL)=51.627 | | E(DIHE)=3.113 E(IMPR)=4.498 E(VDW )=90.566 E(ELEC)=111.338 | | E(HARM)=82.459 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=2.710 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-947.013 E(kin)=6115.612 temperature=481.501 | | Etotal =-7062.626 grad(E)=36.780 E(BOND)=2221.316 E(ANGL)=1451.344 | | E(DIHE)=441.907 E(IMPR)=127.142 E(VDW )=977.231 E(ELEC)=-13722.882 | | E(HARM)=1414.309 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=22.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=969.344 E(kin)=306.163 temperature=24.105 | | Etotal =773.406 grad(E)=1.612 E(BOND)=166.760 E(ANGL)=103.129 | | E(DIHE)=3.642 E(IMPR)=11.772 E(VDW )=99.661 E(ELEC)=211.480 | | E(HARM)=446.507 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 390034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-351.822 E(kin)=6326.273 temperature=498.087 | | Etotal =-6678.096 grad(E)=37.965 E(BOND)=2267.540 E(ANGL)=1527.393 | | E(DIHE)=443.401 E(IMPR)=120.302 E(VDW )=923.584 E(ELEC)=-13546.325 | | E(HARM)=1553.366 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=29.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-336.566 E(kin)=6349.057 temperature=499.881 | | Etotal =-6685.622 grad(E)=37.638 E(BOND)=2306.361 E(ANGL)=1486.968 | | E(DIHE)=444.059 E(IMPR)=123.174 E(VDW )=1071.843 E(ELEC)=-13694.759 | | E(HARM)=1545.423 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=26.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.160 E(kin)=86.822 temperature=6.836 | | Etotal =92.615 grad(E)=0.752 E(BOND)=88.556 E(ANGL)=69.991 | | E(DIHE)=3.750 E(IMPR)=4.662 E(VDW )=88.330 E(ELEC)=91.713 | | E(HARM)=23.276 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=5.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-743.531 E(kin)=6193.427 temperature=487.628 | | Etotal =-6936.958 grad(E)=37.066 E(BOND)=2249.664 E(ANGL)=1463.219 | | E(DIHE)=442.624 E(IMPR)=125.819 E(VDW )=1008.768 E(ELEC)=-13713.508 | | E(HARM)=1458.013 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=23.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=842.461 E(kin)=277.693 temperature=21.864 | | Etotal =658.191 grad(E)=1.444 E(BOND)=150.866 E(ANGL)=94.896 | | E(DIHE)=3.816 E(IMPR)=10.155 E(VDW )=105.884 E(ELEC)=181.095 | | E(HARM)=370.018 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 389478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 389304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-468.122 E(kin)=6546.560 temperature=515.431 | | Etotal =-7014.682 grad(E)=36.152 E(BOND)=2214.934 E(ANGL)=1453.357 | | E(DIHE)=447.784 E(IMPR)=126.866 E(VDW )=1022.623 E(ELEC)=-13768.478 | | E(HARM)=1456.557 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=29.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-362.963 E(kin)=6373.905 temperature=501.838 | | Etotal =-6736.867 grad(E)=37.595 E(BOND)=2288.941 E(ANGL)=1483.012 | | E(DIHE)=449.252 E(IMPR)=123.954 E(VDW )=973.090 E(ELEC)=-13620.055 | | E(HARM)=1535.145 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=25.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.218 E(kin)=82.174 temperature=6.470 | | Etotal =103.872 grad(E)=0.733 E(BOND)=79.695 E(ANGL)=62.422 | | E(DIHE)=4.327 E(IMPR)=3.484 E(VDW )=28.946 E(ELEC)=83.201 | | E(HARM)=37.531 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=2.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-648.389 E(kin)=6238.547 temperature=491.180 | | Etotal =-6886.935 grad(E)=37.198 E(BOND)=2259.483 E(ANGL)=1468.167 | | E(DIHE)=444.281 E(IMPR)=125.353 E(VDW )=999.849 E(ELEC)=-13690.145 | | E(HARM)=1477.296 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=24.323 | | 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 200 steps ----------------------- | E(kin)+E(total)=748.298 E(kin)=256.184 temperature=20.170 | | Etotal =578.891 grad(E)=1.323 E(BOND)=137.650 E(ANGL)=88.326 | | E(DIHE)=4.882 E(IMPR)=9.002 E(VDW )=94.110 E(ELEC)=167.226 | | E(HARM)=322.727 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.00120 0.01604 0.01166 ang. mom. [amu A/ps] : -49479.47785 208177.55793-112647.83034 kin. ener. [Kcal/mol] : 0.10051 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: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4261 SELRPN: 0 atoms have been selected out of 4261 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.01971 -0.02832 -0.06606 ang. mom. [amu A/ps] : 24377.42593 337606.68728 232215.53815 kin. ener. [Kcal/mol] : 1.41418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 9034 exclusions, 2702 interactions(1-4) and 6332 GB exclusions NBONDS: found 389295 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)=-1274.357 E(kin)=6301.314 temperature=496.122 | | Etotal =-7575.670 grad(E)=35.743 E(BOND)=2214.934 E(ANGL)=1453.357 | | E(DIHE)=1343.352 E(IMPR)=126.866 E(VDW )=1022.623 E(ELEC)=-13768.478 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=29.202 | | 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 389719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-875.483 E(kin)=6377.250 temperature=502.101 | | Etotal =-7252.733 grad(E)=36.490 E(BOND)=2113.289 E(ANGL)=1632.960 | | E(DIHE)=1101.175 E(IMPR)=130.342 E(VDW )=794.345 E(ELEC)=-13059.198 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=28.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.950 E(kin)=6303.387 temperature=496.285 | | Etotal =-7324.336 grad(E)=36.039 E(BOND)=2134.115 E(ANGL)=1548.879 | | E(DIHE)=1195.400 E(IMPR)=128.732 E(VDW )=994.174 E(ELEC)=-13358.935 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=27.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.894 E(kin)=91.157 temperature=7.177 | | Etotal =144.633 grad(E)=0.521 E(BOND)=69.751 E(ANGL)=58.973 | | E(DIHE)=74.282 E(IMPR)=6.464 E(VDW )=94.560 E(ELEC)=218.912 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=2.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 391152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1147.396 E(kin)=6342.648 temperature=499.377 | | Etotal =-7490.043 grad(E)=36.747 E(BOND)=2080.037 E(ANGL)=1625.391 | | E(DIHE)=1051.574 E(IMPR)=133.949 E(VDW )=721.291 E(ELEC)=-13139.231 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1093.625 E(kin)=6385.529 temperature=502.753 | | Etotal =-7479.154 grad(E)=35.959 E(BOND)=2104.418 E(ANGL)=1579.672 | | E(DIHE)=1071.110 E(IMPR)=137.833 E(VDW )=717.692 E(ELEC)=-13130.485 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=35.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.704 E(kin)=78.668 temperature=6.194 | | Etotal =93.197 grad(E)=0.604 E(BOND)=68.182 E(ANGL)=44.872 | | E(DIHE)=11.085 E(IMPR)=5.323 E(VDW )=29.417 E(ELEC)=40.287 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=7.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1057.287 E(kin)=6344.458 temperature=499.519 | | Etotal =-7401.745 grad(E)=35.999 E(BOND)=2119.267 E(ANGL)=1564.275 | | E(DIHE)=1133.255 E(IMPR)=133.283 E(VDW )=855.933 E(ELEC)=-13244.710 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=31.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.672 E(kin)=94.530 temperature=7.443 | | Etotal =144.202 grad(E)=0.566 E(BOND)=70.552 E(ANGL)=54.614 | | E(DIHE)=81.745 E(IMPR)=7.468 E(VDW )=154.965 E(ELEC)=194.474 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=6.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1182.539 E(kin)=6372.155 temperature=501.700 | | Etotal =-7554.694 grad(E)=36.848 E(BOND)=2059.470 E(ANGL)=1666.975 | | E(DIHE)=1017.608 E(IMPR)=158.459 E(VDW )=635.457 E(ELEC)=-13129.092 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=31.840 | | 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)=-1177.665 E(kin)=6357.858 temperature=500.574 | | Etotal =-7535.523 grad(E)=35.861 E(BOND)=2092.122 E(ANGL)=1592.709 | | E(DIHE)=1045.723 E(IMPR)=144.974 E(VDW )=690.774 E(ELEC)=-13145.635 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=39.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.239 E(kin)=76.399 temperature=6.015 | | Etotal =80.335 grad(E)=0.761 E(BOND)=60.853 E(ANGL)=49.060 | | E(DIHE)=12.316 E(IMPR)=5.300 E(VDW )=31.977 E(ELEC)=40.666 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1097.413 E(kin)=6348.925 temperature=499.871 | | Etotal =-7446.338 grad(E)=35.953 E(BOND)=2110.218 E(ANGL)=1573.753 | | E(DIHE)=1104.078 E(IMPR)=137.180 E(VDW )=800.880 E(ELEC)=-13211.685 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=34.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.757 E(kin)=89.122 temperature=7.017 | | Etotal =141.390 grad(E)=0.641 E(BOND)=68.676 E(ANGL)=54.501 | | E(DIHE)=78.791 E(IMPR)=8.770 E(VDW )=149.706 E(ELEC)=167.170 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1494.121 E(kin)=6344.124 temperature=499.493 | | Etotal =-7838.245 grad(E)=35.735 E(BOND)=2028.621 E(ANGL)=1577.073 | | E(DIHE)=1056.316 E(IMPR)=156.543 E(VDW )=847.986 E(ELEC)=-13553.369 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=45.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1375.640 E(kin)=6386.542 temperature=502.833 | | Etotal =-7762.182 grad(E)=35.556 E(BOND)=2071.068 E(ANGL)=1583.944 | | E(DIHE)=1024.678 E(IMPR)=152.280 E(VDW )=717.673 E(ELEC)=-13358.636 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.478 E(kin)=64.224 temperature=5.057 | | Etotal =102.695 grad(E)=0.632 E(BOND)=54.393 E(ANGL)=51.476 | | E(DIHE)=11.547 E(IMPR)=3.860 E(VDW )=61.571 E(ELEC)=125.402 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=4.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1166.970 E(kin)=6358.329 temperature=500.611 | | Etotal =-7525.299 grad(E)=35.854 E(BOND)=2100.431 E(ANGL)=1576.301 | | E(DIHE)=1084.228 E(IMPR)=140.955 E(VDW )=780.078 E(ELEC)=-13248.423 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=35.958 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.524 E(kin)=85.168 temperature=6.706 | | Etotal =190.616 grad(E)=0.661 E(BOND)=67.560 E(ANGL)=53.942 | | E(DIHE)=76.625 E(IMPR)=10.206 E(VDW )=138.039 E(ELEC)=170.117 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=8.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1623.873 E(kin)=6314.090 temperature=497.128 | | Etotal =-7937.963 grad(E)=35.194 E(BOND)=2024.123 E(ANGL)=1556.605 | | E(DIHE)=1051.693 E(IMPR)=152.640 E(VDW )=704.730 E(ELEC)=-13479.835 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=43.261 | | 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)=-1508.358 E(kin)=6365.057 temperature=501.141 | | Etotal =-7873.414 grad(E)=35.389 E(BOND)=2057.877 E(ANGL)=1583.408 | | E(DIHE)=1054.655 E(IMPR)=160.888 E(VDW )=767.016 E(ELEC)=-13543.782 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=39.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.616 E(kin)=54.267 temperature=4.273 | | Etotal =91.638 grad(E)=0.436 E(BOND)=53.159 E(ANGL)=39.208 | | E(DIHE)=7.835 E(IMPR)=3.229 E(VDW )=50.886 E(ELEC)=56.965 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=2.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1235.248 E(kin)=6359.674 temperature=500.717 | | Etotal =-7594.922 grad(E)=35.761 E(BOND)=2091.920 E(ANGL)=1577.722 | | E(DIHE)=1078.313 E(IMPR)=144.941 E(VDW )=777.466 E(ELEC)=-13307.495 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=36.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=202.239 E(kin)=79.994 temperature=6.298 | | Etotal =223.912 grad(E)=0.650 E(BOND)=67.130 E(ANGL)=51.413 | | E(DIHE)=69.637 E(IMPR)=12.206 E(VDW )=125.654 E(ELEC)=194.316 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=7.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1915.327 E(kin)=6354.660 temperature=500.322 | | Etotal =-8269.987 grad(E)=34.780 E(BOND)=2025.352 E(ANGL)=1488.854 | | E(DIHE)=994.889 E(IMPR)=145.006 E(VDW )=788.169 E(ELEC)=-13756.980 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=42.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1723.910 E(kin)=6387.271 temperature=502.890 | | Etotal =-8111.181 grad(E)=35.126 E(BOND)=2030.841 E(ANGL)=1529.660 | | E(DIHE)=1018.948 E(IMPR)=147.691 E(VDW )=732.815 E(ELEC)=-13613.273 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=36.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.259 E(kin)=49.734 temperature=3.916 | | Etotal =126.632 grad(E)=0.446 E(BOND)=45.508 E(ANGL)=31.437 | | E(DIHE)=18.771 E(IMPR)=5.652 E(VDW )=31.685 E(ELEC)=94.705 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1316.691 E(kin)=6364.274 temperature=501.079 | | Etotal =-7680.965 grad(E)=35.655 E(BOND)=2081.740 E(ANGL)=1569.712 | | E(DIHE)=1068.419 E(IMPR)=145.400 E(VDW )=770.024 E(ELEC)=-13358.458 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=36.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=262.794 E(kin)=76.489 temperature=6.022 | | Etotal =285.430 grad(E)=0.664 E(BOND)=67.961 E(ANGL)=51.849 | | E(DIHE)=67.744 E(IMPR)=11.425 E(VDW )=116.627 E(ELEC)=214.352 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 416174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1971.625 E(kin)=6309.524 temperature=496.769 | | Etotal =-8281.148 grad(E)=34.883 E(BOND)=2037.869 E(ANGL)=1544.795 | | E(DIHE)=993.851 E(IMPR)=149.878 E(VDW )=821.099 E(ELEC)=-13882.444 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=48.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.051 E(kin)=6356.369 temperature=500.457 | | Etotal =-8280.420 grad(E)=34.847 E(BOND)=2007.184 E(ANGL)=1522.455 | | E(DIHE)=991.308 E(IMPR)=140.648 E(VDW )=822.248 E(ELEC)=-13810.209 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=41.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.604 E(kin)=32.607 temperature=2.567 | | Etotal =43.342 grad(E)=0.192 E(BOND)=35.894 E(ANGL)=27.096 | | E(DIHE)=5.933 E(IMPR)=6.770 E(VDW )=21.448 E(ELEC)=36.475 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=3.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1403.457 E(kin)=6363.145 temperature=500.990 | | Etotal =-7766.602 grad(E)=35.540 E(BOND)=2071.089 E(ANGL)=1562.961 | | E(DIHE)=1057.403 E(IMPR)=144.721 E(VDW )=777.485 E(ELEC)=-13422.994 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=37.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=323.236 E(kin)=71.933 temperature=5.663 | | Etotal =337.789 grad(E)=0.681 E(BOND)=69.452 E(ANGL)=51.794 | | E(DIHE)=68.314 E(IMPR)=11.009 E(VDW )=109.810 E(ELEC)=254.091 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=7.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 421503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1976.380 E(kin)=6356.758 temperature=500.488 | | Etotal =-8333.139 grad(E)=34.686 E(BOND)=2029.683 E(ANGL)=1557.626 | | E(DIHE)=983.428 E(IMPR)=151.909 E(VDW )=815.466 E(ELEC)=-13904.034 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=26.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.564 E(kin)=6352.336 temperature=500.139 | | Etotal =-8320.900 grad(E)=34.731 E(BOND)=2002.796 E(ANGL)=1525.496 | | E(DIHE)=1003.031 E(IMPR)=150.336 E(VDW )=824.247 E(ELEC)=-13864.321 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=31.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.218 E(kin)=27.586 temperature=2.172 | | Etotal =31.472 grad(E)=0.183 E(BOND)=34.461 E(ANGL)=17.391 | | E(DIHE)=15.677 E(IMPR)=7.614 E(VDW )=30.324 E(ELEC)=57.138 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=4.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1474.095 E(kin)=6361.794 temperature=500.884 | | Etotal =-7835.889 grad(E)=35.439 E(BOND)=2062.553 E(ANGL)=1558.278 | | E(DIHE)=1050.607 E(IMPR)=145.423 E(VDW )=783.330 E(ELEC)=-13478.160 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=36.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=355.516 E(kin)=68.084 temperature=5.360 | | Etotal =365.469 grad(E)=0.694 E(BOND)=69.851 E(ANGL)=50.384 | | E(DIHE)=66.615 E(IMPR)=10.805 E(VDW )=104.428 E(ELEC)=279.648 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 428207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2104.908 E(kin)=6416.453 temperature=505.187 | | Etotal =-8521.360 grad(E)=34.434 E(BOND)=2003.294 E(ANGL)=1522.722 | | E(DIHE)=974.115 E(IMPR)=143.547 E(VDW )=814.846 E(ELEC)=-14015.881 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=31.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2023.411 E(kin)=6367.312 temperature=501.318 | | Etotal =-8390.723 grad(E)=34.716 E(BOND)=1993.810 E(ANGL)=1509.994 | | E(DIHE)=976.528 E(IMPR)=142.495 E(VDW )=790.542 E(ELEC)=-13845.734 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=34.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.070 E(kin)=29.408 temperature=2.315 | | Etotal =55.428 grad(E)=0.216 E(BOND)=37.982 E(ANGL)=22.152 | | E(DIHE)=5.852 E(IMPR)=6.442 E(VDW )=18.204 E(ELEC)=65.248 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=6.704 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1535.130 E(kin)=6362.407 temperature=500.932 | | Etotal =-7897.537 grad(E)=35.358 E(BOND)=2054.915 E(ANGL)=1552.913 | | E(DIHE)=1042.376 E(IMPR)=145.098 E(VDW )=784.131 E(ELEC)=-13519.001 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=36.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=377.264 E(kin)=64.958 temperature=5.114 | | Etotal =386.616 grad(E)=0.696 E(BOND)=70.456 E(ANGL)=50.411 | | E(DIHE)=67.010 E(IMPR)=10.451 E(VDW )=98.668 E(ELEC)=288.671 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=6.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 433073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2142.865 E(kin)=6318.815 temperature=497.500 | | Etotal =-8461.680 grad(E)=34.959 E(BOND)=2086.345 E(ANGL)=1462.375 | | E(DIHE)=979.081 E(IMPR)=145.874 E(VDW )=617.961 E(ELEC)=-13797.797 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=36.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2116.960 E(kin)=6353.932 temperature=500.265 | | Etotal =-8470.892 grad(E)=34.692 E(BOND)=1986.840 E(ANGL)=1527.020 | | E(DIHE)=971.830 E(IMPR)=148.365 E(VDW )=707.612 E(ELEC)=-13858.416 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=41.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.499 E(kin)=40.679 temperature=3.203 | | Etotal =49.240 grad(E)=0.186 E(BOND)=38.705 E(ANGL)=23.402 | | E(DIHE)=9.306 E(IMPR)=5.712 E(VDW )=58.422 E(ELEC)=75.056 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1593.313 E(kin)=6361.559 temperature=500.866 | | Etotal =-7954.873 grad(E)=35.292 E(BOND)=2048.107 E(ANGL)=1550.324 | | E(DIHE)=1035.321 E(IMPR)=145.424 E(VDW )=776.479 E(ELEC)=-13552.943 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=36.891 | | 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 500 steps ----------------------- | E(kin)+E(total)=398.340 E(kin)=63.004 temperature=4.960 | | Etotal =405.406 grad(E)=0.692 E(BOND)=70.954 E(ANGL)=49.013 | | E(DIHE)=67.066 E(IMPR)=10.126 E(VDW )=98.133 E(ELEC)=293.137 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=7.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 437400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2083.081 E(kin)=6378.743 temperature=502.218 | | Etotal =-8461.823 grad(E)=34.209 E(BOND)=1980.125 E(ANGL)=1483.064 | | E(DIHE)=961.692 E(IMPR)=157.392 E(VDW )=806.431 E(ELEC)=-13901.022 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=43.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2093.036 E(kin)=6342.886 temperature=499.395 | | Etotal =-8435.921 grad(E)=34.690 E(BOND)=1982.485 E(ANGL)=1514.620 | | E(DIHE)=970.372 E(IMPR)=142.982 E(VDW )=759.931 E(ELEC)=-13853.791 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=43.094 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.433 E(kin)=48.936 temperature=3.853 | | Etotal =48.906 grad(E)=0.280 E(BOND)=46.178 E(ANGL)=26.743 | | E(DIHE)=8.874 E(IMPR)=6.537 E(VDW )=42.707 E(ELEC)=58.688 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1638.743 E(kin)=6359.862 temperature=500.732 | | Etotal =-7998.604 grad(E)=35.237 E(BOND)=2042.142 E(ANGL)=1547.078 | | E(DIHE)=1029.417 E(IMPR)=145.202 E(VDW )=774.975 E(ELEC)=-13580.293 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=37.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=406.143 E(kin)=62.090 temperature=4.889 | | Etotal =410.797 grad(E)=0.688 E(BOND)=71.600 E(ANGL)=48.521 | | E(DIHE)=66.669 E(IMPR)=9.879 E(VDW )=94.568 E(ELEC)=293.106 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2183.997 E(kin)=6277.005 temperature=494.208 | | Etotal =-8461.003 grad(E)=35.032 E(BOND)=2026.736 E(ANGL)=1531.459 | | E(DIHE)=969.328 E(IMPR)=142.023 E(VDW )=721.889 E(ELEC)=-13899.987 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=42.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.617 E(kin)=6363.136 temperature=500.990 | | Etotal =-8482.752 grad(E)=34.682 E(BOND)=1988.677 E(ANGL)=1544.798 | | E(DIHE)=965.851 E(IMPR)=150.663 E(VDW )=726.825 E(ELEC)=-13900.831 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=36.471 | | 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)=53.736 E(kin)=41.398 temperature=3.259 | | Etotal =67.961 grad(E)=0.310 E(BOND)=42.532 E(ANGL)=22.821 | | E(DIHE)=3.881 E(IMPR)=6.563 E(VDW )=26.945 E(ELEC)=40.353 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1678.815 E(kin)=6360.134 temperature=500.753 | | Etotal =-8038.950 grad(E)=35.191 E(BOND)=2037.686 E(ANGL)=1546.888 | | E(DIHE)=1024.120 E(IMPR)=145.657 E(VDW )=770.962 E(ELEC)=-13607.004 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=37.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=411.231 E(kin)=60.643 temperature=4.775 | | Etotal =415.911 grad(E)=0.682 E(BOND)=71.193 E(ANGL)=46.924 | | E(DIHE)=66.213 E(IMPR)=9.763 E(VDW )=91.845 E(ELEC)=294.510 | | E(HARM)=0.000 E(CDIH)=2.887 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 | ------------------------------------------------------------------------------- NBONDS: found 445397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2178.495 E(kin)=6305.055 temperature=496.417 | | Etotal =-8483.550 grad(E)=35.147 E(BOND)=2002.408 E(ANGL)=1520.280 | | E(DIHE)=977.332 E(IMPR)=140.115 E(VDW )=718.045 E(ELEC)=-13887.724 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=39.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.843 E(kin)=6350.571 temperature=500.000 | | Etotal =-8494.415 grad(E)=34.652 E(BOND)=1979.470 E(ANGL)=1529.885 | | E(DIHE)=976.583 E(IMPR)=137.316 E(VDW )=728.161 E(ELEC)=-13887.114 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=37.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.554 E(kin)=36.485 temperature=2.873 | | Etotal =41.587 grad(E)=0.292 E(BOND)=44.946 E(ANGL)=20.518 | | E(DIHE)=6.165 E(IMPR)=8.854 E(VDW )=20.477 E(ELEC)=29.429 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=3.964 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1714.587 E(kin)=6359.399 temperature=500.695 | | Etotal =-8073.986 grad(E)=35.149 E(BOND)=2033.208 E(ANGL)=1545.580 | | E(DIHE)=1020.463 E(IMPR)=145.016 E(VDW )=767.670 E(ELEC)=-13628.551 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=37.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=414.121 E(kin)=59.191 temperature=4.660 | | Etotal =417.778 grad(E)=0.676 E(BOND)=71.236 E(ANGL)=45.666 | | E(DIHE)=64.887 E(IMPR)=9.948 E(VDW )=89.157 E(ELEC)=292.749 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 449138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2089.947 E(kin)=6371.728 temperature=501.666 | | Etotal =-8461.675 grad(E)=34.552 E(BOND)=1923.244 E(ANGL)=1539.415 | | E(DIHE)=985.324 E(IMPR)=140.927 E(VDW )=556.239 E(ELEC)=-13655.009 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=42.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.176 E(kin)=6340.108 temperature=499.177 | | Etotal =-8466.284 grad(E)=34.680 E(BOND)=1979.813 E(ANGL)=1523.332 | | E(DIHE)=982.274 E(IMPR)=140.253 E(VDW )=666.104 E(ELEC)=-13803.838 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=40.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.926 E(kin)=31.923 temperature=2.513 | | Etotal =47.622 grad(E)=0.328 E(BOND)=46.365 E(ANGL)=25.002 | | E(DIHE)=4.001 E(IMPR)=3.972 E(VDW )=56.605 E(ELEC)=76.275 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1743.986 E(kin)=6358.021 temperature=500.587 | | Etotal =-8102.007 grad(E)=35.116 E(BOND)=2029.394 E(ANGL)=1543.991 | | E(DIHE)=1017.735 E(IMPR)=144.675 E(VDW )=760.415 E(ELEC)=-13641.072 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=37.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=413.020 E(kin)=57.886 temperature=4.558 | | Etotal =415.261 grad(E)=0.668 E(BOND)=71.097 E(ANGL)=44.877 | | E(DIHE)=63.305 E(IMPR)=9.722 E(VDW )=91.073 E(ELEC)=286.415 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 451805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2012.411 E(kin)=6339.128 temperature=499.099 | | Etotal =-8351.539 grad(E)=34.963 E(BOND)=1979.916 E(ANGL)=1551.529 | | E(DIHE)=992.532 E(IMPR)=138.975 E(VDW )=714.406 E(ELEC)=-13766.905 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=30.822 | | 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)=-2077.380 E(kin)=6340.928 temperature=499.241 | | Etotal =-8418.309 grad(E)=34.713 E(BOND)=1984.815 E(ANGL)=1542.473 | | E(DIHE)=980.796 E(IMPR)=138.847 E(VDW )=647.483 E(ELEC)=-13758.472 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=39.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.147 E(kin)=35.066 temperature=2.761 | | Etotal =47.490 grad(E)=0.259 E(BOND)=41.807 E(ANGL)=30.698 | | E(DIHE)=5.651 E(IMPR)=4.314 E(VDW )=56.915 E(ELEC)=53.752 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1766.212 E(kin)=6356.881 temperature=500.497 | | Etotal =-8123.094 grad(E)=35.089 E(BOND)=2026.422 E(ANGL)=1543.890 | | E(DIHE)=1015.273 E(IMPR)=144.287 E(VDW )=752.886 E(ELEC)=-13648.898 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=37.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=407.645 E(kin)=56.811 temperature=4.473 | | Etotal =409.049 grad(E)=0.656 E(BOND)=70.413 E(ANGL)=44.075 | | E(DIHE)=61.866 E(IMPR)=9.570 E(VDW )=93.546 E(ELEC)=278.595 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=6.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 454650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1979.615 E(kin)=6364.309 temperature=501.082 | | Etotal =-8343.924 grad(E)=34.935 E(BOND)=1971.410 E(ANGL)=1530.239 | | E(DIHE)=977.368 E(IMPR)=144.891 E(VDW )=608.706 E(ELEC)=-13609.561 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=31.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.844 E(kin)=6347.789 temperature=499.781 | | Etotal =-8354.632 grad(E)=34.780 E(BOND)=1983.859 E(ANGL)=1530.839 | | E(DIHE)=990.791 E(IMPR)=138.729 E(VDW )=674.790 E(ELEC)=-13712.040 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=33.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.786 E(kin)=48.759 temperature=3.839 | | Etotal =53.806 grad(E)=0.318 E(BOND)=44.932 E(ANGL)=40.610 | | E(DIHE)=6.051 E(IMPR)=4.274 E(VDW )=39.149 E(ELEC)=65.495 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1781.252 E(kin)=6356.313 temperature=500.453 | | Etotal =-8137.565 grad(E)=35.070 E(BOND)=2023.762 E(ANGL)=1543.074 | | E(DIHE)=1013.742 E(IMPR)=143.940 E(VDW )=748.005 E(ELEC)=-13652.845 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=37.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=399.045 E(kin)=56.385 temperature=4.439 | | Etotal =400.232 grad(E)=0.645 E(BOND)=69.860 E(ANGL)=43.980 | | E(DIHE)=60.213 E(IMPR)=9.424 E(VDW )=93.043 E(ELEC)=270.677 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=6.719 | | 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 456666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2052.755 E(kin)=6314.158 temperature=497.134 | | Etotal =-8366.913 grad(E)=34.970 E(BOND)=1973.802 E(ANGL)=1535.676 | | E(DIHE)=963.171 E(IMPR)=130.576 E(VDW )=550.075 E(ELEC)=-13554.777 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=28.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2006.793 E(kin)=6357.906 temperature=500.578 | | Etotal =-8364.699 grad(E)=34.849 E(BOND)=1986.691 E(ANGL)=1537.104 | | E(DIHE)=956.699 E(IMPR)=138.590 E(VDW )=572.974 E(ELEC)=-13594.159 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=32.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.338 E(kin)=33.523 temperature=2.639 | | Etotal =40.361 grad(E)=0.250 E(BOND)=46.188 E(ANGL)=18.463 | | E(DIHE)=8.084 E(IMPR)=7.187 E(VDW )=27.629 E(ELEC)=36.258 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1794.519 E(kin)=6356.407 temperature=500.460 | | Etotal =-8150.926 grad(E)=35.057 E(BOND)=2021.581 E(ANGL)=1542.723 | | E(DIHE)=1010.387 E(IMPR)=143.625 E(VDW )=737.709 E(ELEC)=-13649.393 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=37.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=390.789 E(kin)=55.303 temperature=4.354 | | Etotal =392.065 grad(E)=0.631 E(BOND)=69.245 E(ANGL)=42.925 | | E(DIHE)=59.969 E(IMPR)=9.392 E(VDW )=99.443 E(ELEC)=263.105 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2045.363 E(kin)=6345.630 temperature=499.611 | | Etotal =-8390.994 grad(E)=35.106 E(BOND)=1976.929 E(ANGL)=1503.229 | | E(DIHE)=977.115 E(IMPR)=128.156 E(VDW )=610.038 E(ELEC)=-13636.551 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=41.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1991.793 E(kin)=6350.649 temperature=500.007 | | Etotal =-8342.443 grad(E)=34.975 E(BOND)=1998.012 E(ANGL)=1534.239 | | E(DIHE)=970.532 E(IMPR)=133.830 E(VDW )=611.972 E(ELEC)=-13635.687 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=39.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.076 E(kin)=51.057 temperature=4.020 | | Etotal =65.800 grad(E)=0.204 E(BOND)=36.062 E(ANGL)=25.593 | | E(DIHE)=6.633 E(IMPR)=4.890 E(VDW )=38.906 E(ELEC)=95.195 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=5.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1805.479 E(kin)=6356.087 temperature=500.435 | | Etotal =-8161.566 grad(E)=35.052 E(BOND)=2020.272 E(ANGL)=1542.251 | | E(DIHE)=1008.173 E(IMPR)=143.081 E(VDW )=730.724 E(ELEC)=-13648.631 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=37.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=382.632 E(kin)=55.092 temperature=4.338 | | Etotal =383.849 grad(E)=0.615 E(BOND)=68.044 E(ANGL)=42.194 | | E(DIHE)=59.011 E(IMPR)=9.469 E(VDW )=101.257 E(ELEC)=256.694 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=6.672 | | 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 458425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2001.339 E(kin)=6341.148 temperature=499.259 | | Etotal =-8342.487 grad(E)=35.658 E(BOND)=2015.867 E(ANGL)=1528.521 | | E(DIHE)=960.771 E(IMPR)=135.816 E(VDW )=552.083 E(ELEC)=-13567.500 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=28.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.411 E(kin)=6346.651 temperature=499.692 | | Etotal =-8337.062 grad(E)=35.002 E(BOND)=1998.496 E(ANGL)=1509.774 | | E(DIHE)=969.329 E(IMPR)=143.025 E(VDW )=618.593 E(ELEC)=-13613.246 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=31.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.346 E(kin)=46.491 temperature=3.660 | | Etotal =57.175 grad(E)=0.346 E(BOND)=34.057 E(ANGL)=28.169 | | E(DIHE)=5.975 E(IMPR)=8.201 E(VDW )=37.995 E(ELEC)=41.242 | | E(HARM)=0.000 E(CDIH)=2.561 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 950 steps ----------------------------- | E(kin)+E(total)=-1815.212 E(kin)=6355.590 temperature=500.396 | | Etotal =-8170.802 grad(E)=35.049 E(BOND)=2019.126 E(ANGL)=1540.542 | | E(DIHE)=1006.128 E(IMPR)=143.078 E(VDW )=724.822 E(ELEC)=-13646.769 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=36.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=374.829 E(kin)=54.714 temperature=4.308 | | Etotal =375.890 grad(E)=0.604 E(BOND)=66.865 E(ANGL)=42.202 | | E(DIHE)=58.104 E(IMPR)=9.407 E(VDW )=102.060 E(ELEC)=250.151 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=6.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2082.544 E(kin)=6240.301 temperature=491.319 | | Etotal =-8322.845 grad(E)=35.443 E(BOND)=1993.002 E(ANGL)=1576.185 | | E(DIHE)=972.507 E(IMPR)=135.650 E(VDW )=502.500 E(ELEC)=-13539.637 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=33.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2094.890 E(kin)=6357.794 temperature=500.569 | | Etotal =-8452.684 grad(E)=34.828 E(BOND)=1983.245 E(ANGL)=1524.457 | | E(DIHE)=961.518 E(IMPR)=131.510 E(VDW )=547.098 E(ELEC)=-13633.163 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=28.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.346 E(kin)=54.633 temperature=4.301 | | Etotal =59.561 grad(E)=0.539 E(BOND)=36.191 E(ANGL)=33.458 | | E(DIHE)=5.808 E(IMPR)=2.856 E(VDW )=30.125 E(ELEC)=41.040 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1829.196 E(kin)=6355.701 temperature=500.404 | | Etotal =-8184.896 grad(E)=35.038 E(BOND)=2017.332 E(ANGL)=1539.738 | | E(DIHE)=1003.898 E(IMPR)=142.499 E(VDW )=715.936 E(ELEC)=-13646.088 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=36.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=370.473 E(kin)=54.712 temperature=4.308 | | Etotal =371.726 grad(E)=0.603 E(BOND)=66.137 E(ANGL)=41.955 | | E(DIHE)=57.476 E(IMPR)=9.530 E(VDW )=106.964 E(ELEC)=244.008 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2012.324 E(kin)=6310.672 temperature=496.859 | | Etotal =-8322.996 grad(E)=34.935 E(BOND)=1955.291 E(ANGL)=1557.495 | | E(DIHE)=974.749 E(IMPR)=128.857 E(VDW )=525.885 E(ELEC)=-13506.295 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=40.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.184 E(kin)=6342.855 temperature=499.393 | | Etotal =-8391.039 grad(E)=34.900 E(BOND)=1991.848 E(ANGL)=1542.465 | | E(DIHE)=961.731 E(IMPR)=130.774 E(VDW )=523.410 E(ELEC)=-13587.060 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=40.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.643 E(kin)=47.216 temperature=3.717 | | Etotal =55.143 grad(E)=0.299 E(BOND)=37.023 E(ANGL)=22.610 | | E(DIHE)=9.398 E(IMPR)=5.016 E(VDW )=14.378 E(ELEC)=42.484 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=2.554 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1839.624 E(kin)=6355.089 temperature=500.356 | | Etotal =-8194.713 grad(E)=35.032 E(BOND)=2016.118 E(ANGL)=1539.868 | | E(DIHE)=1001.890 E(IMPR)=141.941 E(VDW )=706.768 E(ELEC)=-13643.278 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=36.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=364.609 E(kin)=54.447 temperature=4.287 | | Etotal =365.612 grad(E)=0.593 E(BOND)=65.272 E(ANGL)=41.244 | | E(DIHE)=56.842 E(IMPR)=9.692 E(VDW )=112.193 E(ELEC)=238.639 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2057.606 E(kin)=6355.123 temperature=500.359 | | Etotal =-8412.730 grad(E)=34.855 E(BOND)=2006.381 E(ANGL)=1518.746 | | E(DIHE)=991.680 E(IMPR)=132.985 E(VDW )=527.819 E(ELEC)=-13630.603 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=35.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.743 E(kin)=6357.632 temperature=500.556 | | Etotal =-8356.374 grad(E)=34.953 E(BOND)=2000.581 E(ANGL)=1540.764 | | E(DIHE)=981.155 E(IMPR)=139.106 E(VDW )=545.462 E(ELEC)=-13605.263 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=36.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.850 E(kin)=41.175 temperature=3.242 | | Etotal =51.060 grad(E)=0.201 E(BOND)=35.583 E(ANGL)=22.785 | | E(DIHE)=10.757 E(IMPR)=7.702 E(VDW )=38.821 E(ELEC)=42.010 | | E(HARM)=0.000 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=5.310 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1846.857 E(kin)=6355.204 temperature=500.365 | | Etotal =-8202.061 grad(E)=35.028 E(BOND)=2015.412 E(ANGL)=1539.908 | | E(DIHE)=1000.947 E(IMPR)=141.812 E(VDW )=699.436 E(ELEC)=-13641.550 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=36.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=357.814 E(kin)=53.917 temperature=4.245 | | Etotal =358.955 grad(E)=0.581 E(BOND)=64.303 E(ANGL)=40.588 | | E(DIHE)=55.750 E(IMPR)=9.629 E(VDW )=114.946 E(ELEC)=233.459 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=6.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2054.117 E(kin)=6311.728 temperature=496.942 | | Etotal =-8365.845 grad(E)=34.907 E(BOND)=2042.427 E(ANGL)=1512.821 | | E(DIHE)=971.076 E(IMPR)=147.197 E(VDW )=619.630 E(ELEC)=-13706.801 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=44.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.496 E(kin)=6348.924 temperature=499.871 | | Etotal =-8413.419 grad(E)=34.811 E(BOND)=1991.063 E(ANGL)=1512.721 | | E(DIHE)=972.320 E(IMPR)=142.355 E(VDW )=551.377 E(ELEC)=-13635.190 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=47.154 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.692 E(kin)=31.745 temperature=2.499 | | Etotal =31.671 grad(E)=0.186 E(BOND)=32.511 E(ANGL)=21.747 | | E(DIHE)=11.010 E(IMPR)=10.838 E(VDW )=35.750 E(ELEC)=27.996 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=7.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1856.319 E(kin)=6354.931 temperature=500.344 | | Etotal =-8211.250 grad(E)=35.019 E(BOND)=2014.353 E(ANGL)=1538.726 | | E(DIHE)=999.703 E(IMPR)=141.836 E(VDW )=692.999 E(ELEC)=-13641.273 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=37.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=352.760 E(kin)=53.161 temperature=4.186 | | Etotal =353.762 grad(E)=0.571 E(BOND)=63.448 E(ANGL)=40.337 | | E(DIHE)=54.885 E(IMPR)=9.685 E(VDW )=116.642 E(ELEC)=228.405 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=7.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1966.689 E(kin)=6332.511 temperature=498.578 | | Etotal =-8299.200 grad(E)=34.976 E(BOND)=2034.632 E(ANGL)=1533.184 | | E(DIHE)=959.672 E(IMPR)=135.649 E(VDW )=568.522 E(ELEC)=-13571.664 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=34.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2019.217 E(kin)=6339.497 temperature=499.129 | | Etotal =-8358.715 grad(E)=34.977 E(BOND)=2006.654 E(ANGL)=1511.348 | | E(DIHE)=984.470 E(IMPR)=127.808 E(VDW )=592.281 E(ELEC)=-13619.564 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=33.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.157 E(kin)=39.959 temperature=3.146 | | Etotal =47.035 grad(E)=0.222 E(BOND)=31.860 E(ANGL)=24.954 | | E(DIHE)=8.550 E(IMPR)=8.557 E(VDW )=61.222 E(ELEC)=62.502 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1863.107 E(kin)=6354.288 temperature=500.293 | | Etotal =-8217.395 grad(E)=35.017 E(BOND)=2014.033 E(ANGL)=1537.586 | | E(DIHE)=999.068 E(IMPR)=141.251 E(VDW )=688.802 E(ELEC)=-13640.369 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=37.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=346.898 E(kin)=52.768 temperature=4.155 | | Etotal =347.698 grad(E)=0.561 E(BOND)=62.471 E(ANGL)=40.189 | | E(DIHE)=53.843 E(IMPR)=10.040 E(VDW )=116.618 E(ELEC)=224.002 | | E(HARM)=0.000 E(CDIH)=2.608 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 462800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1988.943 E(kin)=6413.772 temperature=504.976 | | Etotal =-8402.715 grad(E)=34.522 E(BOND)=2005.855 E(ANGL)=1507.558 | | E(DIHE)=961.632 E(IMPR)=117.946 E(VDW )=484.808 E(ELEC)=-13513.087 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=27.138 | | 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)=-1977.285 E(kin)=6355.549 temperature=500.392 | | Etotal =-8332.834 grad(E)=35.053 E(BOND)=2003.414 E(ANGL)=1528.668 | | E(DIHE)=961.353 E(IMPR)=121.593 E(VDW )=508.692 E(ELEC)=-13494.981 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.360 E(kin)=36.998 temperature=2.913 | | Etotal =41.758 grad(E)=0.232 E(BOND)=32.748 E(ANGL)=25.148 | | E(DIHE)=8.273 E(IMPR)=7.636 E(VDW )=39.739 E(ELEC)=77.693 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1867.674 E(kin)=6354.339 temperature=500.297 | | Etotal =-8222.012 grad(E)=35.019 E(BOND)=2013.608 E(ANGL)=1537.229 | | E(DIHE)=997.559 E(IMPR)=140.465 E(VDW )=681.598 E(ELEC)=-13634.553 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=36.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=340.660 E(kin)=52.229 temperature=4.112 | | Etotal =341.525 grad(E)=0.552 E(BOND)=61.593 E(ANGL)=39.735 | | E(DIHE)=53.296 E(IMPR)=10.674 E(VDW )=119.852 E(ELEC)=221.862 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2103.939 E(kin)=6365.081 temperature=501.143 | | Etotal =-8469.020 grad(E)=34.630 E(BOND)=1977.908 E(ANGL)=1526.451 | | E(DIHE)=944.082 E(IMPR)=145.907 E(VDW )=489.899 E(ELEC)=-13586.623 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=29.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2040.856 E(kin)=6363.621 temperature=501.028 | | Etotal =-8404.478 grad(E)=34.975 E(BOND)=2000.629 E(ANGL)=1520.350 | | E(DIHE)=950.589 E(IMPR)=133.977 E(VDW )=502.227 E(ELEC)=-13552.026 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=33.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.190 E(kin)=39.701 temperature=3.126 | | Etotal =53.091 grad(E)=0.342 E(BOND)=39.515 E(ANGL)=28.983 | | E(DIHE)=6.055 E(IMPR)=6.793 E(VDW )=13.705 E(ELEC)=34.179 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1874.335 E(kin)=6354.696 temperature=500.325 | | Etotal =-8229.030 grad(E)=35.017 E(BOND)=2013.109 E(ANGL)=1536.580 | | E(DIHE)=995.753 E(IMPR)=140.215 E(VDW )=674.699 E(ELEC)=-13631.379 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=36.762 | | 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 1300 steps ----------------------- | E(kin)+E(total)=335.767 E(kin)=51.834 temperature=4.081 | | Etotal =336.887 grad(E)=0.545 E(BOND)=60.943 E(ANGL)=39.509 | | E(DIHE)=53.050 E(IMPR)=10.625 E(VDW )=122.512 E(ELEC)=218.235 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=6.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2070.006 E(kin)=6350.053 temperature=499.960 | | Etotal =-8420.059 grad(E)=34.929 E(BOND)=2011.583 E(ANGL)=1532.387 | | E(DIHE)=942.112 E(IMPR)=122.766 E(VDW )=509.345 E(ELEC)=-13579.064 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=34.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.064 E(kin)=6346.585 temperature=499.687 | | Etotal =-8413.649 grad(E)=35.012 E(BOND)=2002.755 E(ANGL)=1501.863 | | E(DIHE)=945.540 E(IMPR)=130.555 E(VDW )=527.405 E(ELEC)=-13565.643 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=38.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.530 E(kin)=30.962 temperature=2.438 | | Etotal =35.828 grad(E)=0.169 E(BOND)=32.171 E(ANGL)=26.873 | | E(DIHE)=5.821 E(IMPR)=7.395 E(VDW )=25.093 E(ELEC)=20.223 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=8.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1881.473 E(kin)=6354.395 temperature=500.302 | | Etotal =-8235.868 grad(E)=35.017 E(BOND)=2012.725 E(ANGL)=1535.294 | | E(DIHE)=993.893 E(IMPR)=139.858 E(VDW )=669.244 E(ELEC)=-13628.944 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=36.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=331.531 E(kin)=51.236 temperature=4.034 | | Etotal =332.495 grad(E)=0.536 E(BOND)=60.156 E(ANGL)=39.660 | | E(DIHE)=52.926 E(IMPR)=10.680 E(VDW )=123.492 E(ELEC)=214.550 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=7.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2153.307 E(kin)=6372.419 temperature=501.721 | | Etotal =-8525.726 grad(E)=34.636 E(BOND)=1974.397 E(ANGL)=1489.607 | | E(DIHE)=956.475 E(IMPR)=128.709 E(VDW )=551.294 E(ELEC)=-13671.020 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=42.112 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2123.143 E(kin)=6361.068 temperature=500.827 | | Etotal =-8484.211 grad(E)=34.872 E(BOND)=1991.103 E(ANGL)=1515.864 | | E(DIHE)=949.571 E(IMPR)=134.170 E(VDW )=540.376 E(ELEC)=-13655.022 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=35.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.989 E(kin)=34.779 temperature=2.738 | | Etotal =54.143 grad(E)=0.148 E(BOND)=30.796 E(ANGL)=30.288 | | E(DIHE)=7.541 E(IMPR)=6.147 E(VDW )=28.727 E(ELEC)=79.029 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=2.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1890.104 E(kin)=6354.634 temperature=500.320 | | Etotal =-8244.737 grad(E)=35.011 E(BOND)=2011.953 E(ANGL)=1534.600 | | E(DIHE)=992.310 E(IMPR)=139.655 E(VDW )=664.641 E(ELEC)=-13629.876 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=36.762 | | 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 1400 steps ----------------------- | E(kin)+E(total)=328.757 E(kin)=50.755 temperature=3.996 | | Etotal =329.899 grad(E)=0.528 E(BOND)=59.493 E(ANGL)=39.528 | | E(DIHE)=52.639 E(IMPR)=10.604 E(VDW )=123.722 E(ELEC)=211.268 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=6.912 | | 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 468684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2157.064 E(kin)=6337.144 temperature=498.943 | | Etotal =-8494.208 grad(E)=34.948 E(BOND)=2079.461 E(ANGL)=1557.054 | | E(DIHE)=948.844 E(IMPR)=133.950 E(VDW )=702.650 E(ELEC)=-13951.458 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=34.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2132.480 E(kin)=6351.423 temperature=500.067 | | Etotal =-8483.903 grad(E)=34.876 E(BOND)=1991.731 E(ANGL)=1520.159 | | E(DIHE)=956.364 E(IMPR)=133.915 E(VDW )=625.226 E(ELEC)=-13754.993 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=37.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.126 E(kin)=36.067 temperature=2.840 | | Etotal =36.067 grad(E)=0.156 E(BOND)=36.759 E(ANGL)=30.213 | | E(DIHE)=6.100 E(IMPR)=3.537 E(VDW )=76.931 E(ELEC)=102.886 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1898.462 E(kin)=6354.523 temperature=500.312 | | Etotal =-8252.984 grad(E)=35.007 E(BOND)=2011.256 E(ANGL)=1534.102 | | E(DIHE)=991.071 E(IMPR)=139.457 E(VDW )=663.282 E(ELEC)=-13634.190 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=36.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=326.065 E(kin)=50.323 temperature=3.962 | | Etotal =327.154 grad(E)=0.520 E(BOND)=58.971 E(ANGL)=39.332 | | E(DIHE)=52.150 E(IMPR)=10.493 E(VDW )=122.618 E(ELEC)=209.718 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=6.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2250.762 E(kin)=6377.262 temperature=502.102 | | Etotal =-8628.024 grad(E)=34.517 E(BOND)=1981.697 E(ANGL)=1524.198 | | E(DIHE)=963.758 E(IMPR)=129.522 E(VDW )=546.709 E(ELEC)=-13809.130 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=30.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.736 E(kin)=6361.942 temperature=500.896 | | Etotal =-8552.678 grad(E)=34.792 E(BOND)=1984.931 E(ANGL)=1522.283 | | E(DIHE)=949.917 E(IMPR)=128.593 E(VDW )=628.618 E(ELEC)=-13806.419 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=33.808 | | 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)=23.258 E(kin)=43.944 temperature=3.460 | | Etotal =50.391 grad(E)=0.316 E(BOND)=35.547 E(ANGL)=28.868 | | E(DIHE)=5.704 E(IMPR)=5.598 E(VDW )=46.215 E(ELEC)=55.582 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=3.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1908.204 E(kin)=6354.770 temperature=500.331 | | Etotal =-8262.974 grad(E)=35.000 E(BOND)=2010.378 E(ANGL)=1533.708 | | E(DIHE)=989.699 E(IMPR)=139.094 E(VDW )=662.127 E(ELEC)=-13639.931 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=36.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=324.877 E(kin)=50.141 temperature=3.948 | | Etotal =326.252 grad(E)=0.516 E(BOND)=58.533 E(ANGL)=39.087 | | E(DIHE)=51.813 E(IMPR)=10.549 E(VDW )=121.012 E(ELEC)=208.744 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2371.463 E(kin)=6334.180 temperature=498.710 | | Etotal =-8705.643 grad(E)=34.362 E(BOND)=1964.841 E(ANGL)=1462.534 | | E(DIHE)=939.090 E(IMPR)=120.692 E(VDW )=521.653 E(ELEC)=-13764.201 | | E(HARM)=0.000 E(CDIH)=8.900 E(NCS )=0.000 E(NOE )=40.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.121 E(kin)=6364.598 temperature=501.105 | | Etotal =-8671.719 grad(E)=34.663 E(BOND)=1963.295 E(ANGL)=1492.059 | | E(DIHE)=943.946 E(IMPR)=132.428 E(VDW )=530.273 E(ELEC)=-13779.666 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=40.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.646 E(kin)=38.740 temperature=3.050 | | Etotal =67.644 grad(E)=0.318 E(BOND)=27.318 E(ANGL)=33.059 | | E(DIHE)=9.758 E(IMPR)=5.890 E(VDW )=15.689 E(ELEC)=35.295 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1921.072 E(kin)=6355.087 temperature=500.356 | | Etotal =-8276.160 grad(E)=34.989 E(BOND)=2008.859 E(ANGL)=1532.365 | | E(DIHE)=988.223 E(IMPR)=138.879 E(VDW )=657.873 E(ELEC)=-13644.439 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=36.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=327.437 E(kin)=49.845 temperature=3.924 | | Etotal =329.196 grad(E)=0.514 E(BOND)=58.386 E(ANGL)=39.596 | | E(DIHE)=51.637 E(IMPR)=10.497 E(VDW )=121.335 E(ELEC)=206.926 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2079.537 E(kin)=6336.449 temperature=498.889 | | Etotal =-8415.986 grad(E)=35.602 E(BOND)=2020.784 E(ANGL)=1560.852 | | E(DIHE)=958.453 E(IMPR)=130.856 E(VDW )=531.503 E(ELEC)=-13651.208 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=23.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.965 E(kin)=6317.260 temperature=497.378 | | Etotal =-8504.225 grad(E)=34.825 E(BOND)=1971.810 E(ANGL)=1512.894 | | E(DIHE)=944.619 E(IMPR)=129.579 E(VDW )=556.028 E(ELEC)=-13661.082 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=36.522 | | 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)=93.516 E(kin)=37.837 temperature=2.979 | | Etotal =84.587 grad(E)=0.402 E(BOND)=28.378 E(ANGL)=43.154 | | E(DIHE)=8.656 E(IMPR)=6.681 E(VDW )=35.252 E(ELEC)=34.326 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1929.382 E(kin)=6353.905 temperature=500.263 | | Etotal =-8283.287 grad(E)=34.984 E(BOND)=2007.702 E(ANGL)=1531.756 | | E(DIHE)=986.860 E(IMPR)=138.589 E(VDW )=654.691 E(ELEC)=-13644.959 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=36.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=326.003 E(kin)=49.949 temperature=3.933 | | Etotal =326.775 grad(E)=0.512 E(BOND)=58.044 E(ANGL)=39.857 | | E(DIHE)=51.410 E(IMPR)=10.524 E(VDW )=120.892 E(ELEC)=203.778 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=6.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2183.085 E(kin)=6359.960 temperature=500.740 | | Etotal =-8543.045 grad(E)=35.217 E(BOND)=1982.834 E(ANGL)=1580.301 | | E(DIHE)=934.105 E(IMPR)=135.142 E(VDW )=491.144 E(ELEC)=-13708.751 | | E(HARM)=0.000 E(CDIH)=7.951 E(NCS )=0.000 E(NOE )=34.230 | | 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)=-2102.896 E(kin)=6364.075 temperature=501.064 | | Etotal =-8466.971 grad(E)=34.953 E(BOND)=1992.091 E(ANGL)=1533.341 | | E(DIHE)=945.757 E(IMPR)=131.488 E(VDW )=467.474 E(ELEC)=-13572.945 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=31.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.813 E(kin)=55.749 temperature=4.389 | | Etotal =72.793 grad(E)=0.615 E(BOND)=31.611 E(ANGL)=46.455 | | E(DIHE)=11.285 E(IMPR)=4.830 E(VDW )=28.765 E(ELEC)=67.752 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1934.640 E(kin)=6354.213 temperature=500.287 | | Etotal =-8288.853 grad(E)=34.983 E(BOND)=2007.228 E(ANGL)=1531.804 | | E(DIHE)=985.615 E(IMPR)=138.374 E(VDW )=649.017 E(ELEC)=-13642.776 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=36.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=322.445 E(kin)=50.165 temperature=3.950 | | Etotal =323.571 grad(E)=0.515 E(BOND)=57.484 E(ANGL)=40.074 | | E(DIHE)=51.151 E(IMPR)=10.469 E(VDW )=123.398 E(ELEC)=201.392 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2204.776 E(kin)=6309.798 temperature=496.790 | | Etotal =-8514.574 grad(E)=35.316 E(BOND)=2020.258 E(ANGL)=1519.526 | | E(DIHE)=950.294 E(IMPR)=132.696 E(VDW )=577.649 E(ELEC)=-13759.609 | | E(HARM)=0.000 E(CDIH)=4.253 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.739 E(kin)=6351.753 temperature=500.093 | | Etotal =-8532.492 grad(E)=34.884 E(BOND)=1989.313 E(ANGL)=1505.806 | | E(DIHE)=949.145 E(IMPR)=133.803 E(VDW )=523.196 E(ELEC)=-13678.996 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=40.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.167 E(kin)=38.109 temperature=3.000 | | Etotal =40.270 grad(E)=0.274 E(BOND)=32.723 E(ANGL)=38.225 | | E(DIHE)=7.137 E(IMPR)=5.014 E(VDW )=30.384 E(ELEC)=53.565 | | E(HARM)=0.000 E(CDIH)=2.140 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1941.878 E(kin)=6354.141 temperature=500.281 | | Etotal =-8296.019 grad(E)=34.980 E(BOND)=2006.702 E(ANGL)=1531.039 | | E(DIHE)=984.542 E(IMPR)=138.239 E(VDW )=645.317 E(ELEC)=-13643.842 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=36.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=320.392 E(kin)=49.854 temperature=3.925 | | Etotal =321.498 grad(E)=0.510 E(BOND)=56.990 E(ANGL)=40.261 | | E(DIHE)=50.783 E(IMPR)=10.378 E(VDW )=123.524 E(ELEC)=198.715 | | E(HARM)=0.000 E(CDIH)=2.586 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 | ------------------------------------------------------------------------------- NBONDS: found 473229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2133.209 E(kin)=6307.764 temperature=496.630 | | Etotal =-8440.973 grad(E)=35.264 E(BOND)=2019.984 E(ANGL)=1512.474 | | E(DIHE)=962.386 E(IMPR)=133.576 E(VDW )=553.677 E(ELEC)=-13673.759 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=43.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.013 E(kin)=6342.355 temperature=499.354 | | Etotal =-8508.368 grad(E)=34.867 E(BOND)=1983.881 E(ANGL)=1496.241 | | E(DIHE)=964.095 E(IMPR)=131.967 E(VDW )=517.048 E(ELEC)=-13647.891 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=40.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.483 E(kin)=45.909 temperature=3.615 | | Etotal =62.539 grad(E)=0.309 E(BOND)=34.232 E(ANGL)=29.437 | | E(DIHE)=8.613 E(IMPR)=2.441 E(VDW )=27.279 E(ELEC)=65.364 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=2.841 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1948.282 E(kin)=6353.804 temperature=500.255 | | Etotal =-8302.086 grad(E)=34.977 E(BOND)=2006.050 E(ANGL)=1530.045 | | E(DIHE)=983.958 E(IMPR)=138.060 E(VDW )=641.652 E(ELEC)=-13643.957 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=36.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=318.078 E(kin)=49.784 temperature=3.920 | | Etotal =319.016 grad(E)=0.506 E(BOND)=56.595 E(ANGL)=40.410 | | E(DIHE)=50.189 E(IMPR)=10.290 E(VDW )=123.694 E(ELEC)=196.168 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=6.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2119.937 E(kin)=6282.861 temperature=494.669 | | Etotal =-8402.798 grad(E)=35.368 E(BOND)=2025.108 E(ANGL)=1527.810 | | E(DIHE)=959.265 E(IMPR)=125.371 E(VDW )=596.113 E(ELEC)=-13679.200 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=41.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.361 E(kin)=6348.459 temperature=499.834 | | Etotal =-8469.820 grad(E)=34.861 E(BOND)=1981.835 E(ANGL)=1528.651 | | E(DIHE)=962.055 E(IMPR)=128.429 E(VDW )=553.618 E(ELEC)=-13668.966 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=40.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.799 E(kin)=52.959 temperature=4.170 | | Etotal =53.301 grad(E)=0.380 E(BOND)=48.496 E(ANGL)=27.433 | | E(DIHE)=2.222 E(IMPR)=7.923 E(VDW )=27.895 E(ELEC)=29.187 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1953.089 E(kin)=6353.656 temperature=500.243 | | Etotal =-8306.745 grad(E)=34.973 E(BOND)=2005.377 E(ANGL)=1530.006 | | E(DIHE)=983.350 E(IMPR)=137.792 E(VDW )=639.207 E(ELEC)=-13644.652 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=36.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=314.929 E(kin)=49.883 temperature=3.927 | | Etotal =315.884 grad(E)=0.503 E(BOND)=56.526 E(ANGL)=40.107 | | E(DIHE)=49.619 E(IMPR)=10.354 E(VDW )=122.907 E(ELEC)=193.529 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2231.807 E(kin)=6442.073 temperature=507.205 | | Etotal =-8673.880 grad(E)=34.768 E(BOND)=1905.382 E(ANGL)=1530.352 | | E(DIHE)=938.734 E(IMPR)=126.259 E(VDW )=612.818 E(ELEC)=-13827.981 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=37.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.376 E(kin)=6367.930 temperature=501.367 | | Etotal =-8542.306 grad(E)=34.746 E(BOND)=1972.147 E(ANGL)=1517.593 | | E(DIHE)=957.317 E(IMPR)=138.060 E(VDW )=608.966 E(ELEC)=-13774.943 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=34.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.536 E(kin)=44.647 temperature=3.515 | | Etotal =55.853 grad(E)=0.286 E(BOND)=39.669 E(ANGL)=27.497 | | E(DIHE)=9.936 E(IMPR)=7.815 E(VDW )=24.467 E(ELEC)=58.095 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1959.070 E(kin)=6354.041 temperature=500.274 | | Etotal =-8313.112 grad(E)=34.967 E(BOND)=2004.479 E(ANGL)=1529.671 | | E(DIHE)=982.646 E(IMPR)=137.800 E(VDW )=638.389 E(ELEC)=-13648.173 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=36.910 | | 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 1850 steps ----------------------- | E(kin)+E(total)=312.753 E(kin)=49.802 temperature=3.921 | | Etotal =314.053 grad(E)=0.500 E(BOND)=56.395 E(ANGL)=39.870 | | E(DIHE)=49.153 E(IMPR)=10.293 E(VDW )=121.400 E(ELEC)=192.299 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=6.756 | | 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 472580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2209.936 E(kin)=6308.670 temperature=496.701 | | Etotal =-8518.606 grad(E)=35.124 E(BOND)=1960.809 E(ANGL)=1496.543 | | E(DIHE)=965.262 E(IMPR)=122.626 E(VDW )=615.932 E(ELEC)=-13730.134 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=43.918 | | 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)=-2236.145 E(kin)=6344.533 temperature=499.525 | | Etotal =-8580.678 grad(E)=34.712 E(BOND)=1969.150 E(ANGL)=1509.399 | | E(DIHE)=955.749 E(IMPR)=125.484 E(VDW )=608.156 E(ELEC)=-13791.830 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=38.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.339 E(kin)=40.450 temperature=3.185 | | Etotal =54.957 grad(E)=0.265 E(BOND)=36.659 E(ANGL)=28.408 | | E(DIHE)=8.814 E(IMPR)=2.901 E(VDW )=23.950 E(ELEC)=56.707 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=7.021 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1966.362 E(kin)=6353.791 temperature=500.254 | | Etotal =-8320.153 grad(E)=34.961 E(BOND)=2003.549 E(ANGL)=1529.138 | | E(DIHE)=981.938 E(IMPR)=137.476 E(VDW )=637.594 E(ELEC)=-13651.954 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=36.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=311.846 E(kin)=49.602 temperature=3.905 | | Etotal =312.966 grad(E)=0.497 E(BOND)=56.250 E(ANGL)=39.743 | | E(DIHE)=48.714 E(IMPR)=10.357 E(VDW )=119.953 E(ELEC)=191.361 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=6.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2169.350 E(kin)=6314.677 temperature=497.174 | | Etotal =-8484.028 grad(E)=35.069 E(BOND)=1949.646 E(ANGL)=1491.130 | | E(DIHE)=950.871 E(IMPR)=117.965 E(VDW )=589.396 E(ELEC)=-13615.332 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=30.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2168.282 E(kin)=6346.254 temperature=499.661 | | Etotal =-8514.536 grad(E)=34.787 E(BOND)=1974.880 E(ANGL)=1489.592 | | E(DIHE)=953.446 E(IMPR)=123.675 E(VDW )=610.210 E(ELEC)=-13708.376 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=38.848 | | 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)=19.837 E(kin)=41.820 temperature=3.293 | | Etotal =42.008 grad(E)=0.294 E(BOND)=38.158 E(ANGL)=26.714 | | E(DIHE)=6.811 E(IMPR)=4.134 E(VDW )=39.714 E(ELEC)=60.073 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1971.539 E(kin)=6353.598 temperature=500.239 | | Etotal =-8325.137 grad(E)=34.956 E(BOND)=2002.814 E(ANGL)=1528.124 | | E(DIHE)=981.208 E(IMPR)=137.122 E(VDW )=636.891 E(ELEC)=-13653.401 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=36.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=309.489 E(kin)=49.432 temperature=3.892 | | Etotal =310.525 grad(E)=0.493 E(BOND)=56.043 E(ANGL)=39.955 | | E(DIHE)=48.308 E(IMPR)=10.475 E(VDW )=118.655 E(ELEC)=189.347 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=6.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2168.866 E(kin)=6349.440 temperature=499.911 | | Etotal =-8518.306 grad(E)=34.657 E(BOND)=1973.080 E(ANGL)=1495.958 | | E(DIHE)=955.460 E(IMPR)=122.882 E(VDW )=463.690 E(ELEC)=-13569.150 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=36.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.694 E(kin)=6350.362 temperature=499.984 | | Etotal =-8498.056 grad(E)=34.793 E(BOND)=1972.302 E(ANGL)=1501.123 | | E(DIHE)=950.716 E(IMPR)=125.056 E(VDW )=555.113 E(ELEC)=-13643.797 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=36.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.531 E(kin)=34.235 temperature=2.695 | | Etotal =38.248 grad(E)=0.335 E(BOND)=28.842 E(ANGL)=26.413 | | E(DIHE)=3.624 E(IMPR)=9.524 E(VDW )=52.315 E(ELEC)=48.428 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1975.943 E(kin)=6353.517 temperature=500.232 | | Etotal =-8329.460 grad(E)=34.952 E(BOND)=2002.051 E(ANGL)=1527.448 | | E(DIHE)=980.445 E(IMPR)=136.820 E(VDW )=634.847 E(ELEC)=-13653.161 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=36.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=306.842 E(kin)=49.112 temperature=3.867 | | Etotal =307.864 grad(E)=0.491 E(BOND)=55.730 E(ANGL)=39.896 | | E(DIHE)=47.941 E(IMPR)=10.620 E(VDW )=118.146 E(ELEC)=187.128 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=6.790 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4261 SELRPN: 0 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.01597 -0.04412 0.03399 ang. mom. [amu A/ps] : 205208.50366 126519.46417 167707.14663 kin. ener. [Kcal/mol] : 0.85482 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 9034 exclusions, 2702 interactions(1-4) and 6332 GB exclusions NBONDS: found 470374 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)=-1356.360 E(kin)=6465.372 temperature=509.039 | | Etotal =-7821.732 grad(E)=34.286 E(BOND)=1945.630 E(ANGL)=1533.855 | | E(DIHE)=1592.434 E(IMPR)=172.034 E(VDW )=463.690 E(ELEC)=-13569.150 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=36.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1480.934 E(kin)=6366.644 temperature=501.266 | | Etotal =-7847.578 grad(E)=34.461 E(BOND)=1960.356 E(ANGL)=1487.497 | | E(DIHE)=1517.574 E(IMPR)=143.799 E(VDW )=538.937 E(ELEC)=-13539.058 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=39.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1462.560 E(kin)=6363.944 temperature=501.053 | | Etotal =-7826.504 grad(E)=35.047 E(BOND)=2008.136 E(ANGL)=1535.901 | | E(DIHE)=1537.279 E(IMPR)=160.947 E(VDW )=566.649 E(ELEC)=-13679.283 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=40.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.778 E(kin)=52.127 temperature=4.104 | | Etotal =62.241 grad(E)=0.473 E(BOND)=32.676 E(ANGL)=44.904 | | E(DIHE)=20.654 E(IMPR)=7.933 E(VDW )=34.994 E(ELEC)=59.389 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=6.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1542.173 E(kin)=6412.682 temperature=504.891 | | Etotal =-7954.855 grad(E)=34.787 E(BOND)=1965.262 E(ANGL)=1523.358 | | E(DIHE)=1513.601 E(IMPR)=154.417 E(VDW )=571.902 E(ELEC)=-13737.235 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=47.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1465.847 E(kin)=6361.201 temperature=500.837 | | Etotal =-7827.048 grad(E)=35.033 E(BOND)=2010.131 E(ANGL)=1515.098 | | E(DIHE)=1514.334 E(IMPR)=151.130 E(VDW )=586.832 E(ELEC)=-13646.336 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=37.867 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.713 E(kin)=45.090 temperature=3.550 | | Etotal =61.431 grad(E)=0.497 E(BOND)=27.835 E(ANGL)=40.606 | | E(DIHE)=4.422 E(IMPR)=3.660 E(VDW )=68.771 E(ELEC)=110.239 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=3.649 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1464.203 E(kin)=6362.572 temperature=500.945 | | Etotal =-7826.776 grad(E)=35.040 E(BOND)=2009.134 E(ANGL)=1525.500 | | E(DIHE)=1525.807 E(IMPR)=156.039 E(VDW )=576.740 E(ELEC)=-13662.810 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=39.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=40.280 E(kin)=48.755 temperature=3.839 | | Etotal =61.838 grad(E)=0.485 E(BOND)=30.369 E(ANGL)=44.054 | | E(DIHE)=18.833 E(IMPR)=7.891 E(VDW )=55.487 E(ELEC)=90.062 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1562.714 E(kin)=6301.878 temperature=496.167 | | Etotal =-7864.592 grad(E)=35.250 E(BOND)=2002.741 E(ANGL)=1497.785 | | E(DIHE)=1516.962 E(IMPR)=153.043 E(VDW )=623.583 E(ELEC)=-13709.744 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=46.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1566.007 E(kin)=6351.344 temperature=500.061 | | Etotal =-7917.351 grad(E)=34.865 E(BOND)=1996.432 E(ANGL)=1512.720 | | E(DIHE)=1503.489 E(IMPR)=156.253 E(VDW )=481.174 E(ELEC)=-13619.814 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=46.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.006 E(kin)=46.082 temperature=3.628 | | Etotal =50.553 grad(E)=0.528 E(BOND)=26.153 E(ANGL)=36.595 | | E(DIHE)=7.387 E(IMPR)=3.156 E(VDW )=55.865 E(ELEC)=63.981 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1498.138 E(kin)=6358.830 temperature=500.651 | | Etotal =-7856.967 grad(E)=34.982 E(BOND)=2004.900 E(ANGL)=1521.240 | | E(DIHE)=1518.367 E(IMPR)=156.110 E(VDW )=544.885 E(ELEC)=-13648.478 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=41.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=58.661 E(kin)=48.172 temperature=3.793 | | Etotal =72.279 grad(E)=0.506 E(BOND)=29.643 E(ANGL)=42.149 | | E(DIHE)=19.114 E(IMPR)=6.696 E(VDW )=71.571 E(ELEC)=84.751 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=6.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1575.649 E(kin)=6361.880 temperature=500.891 | | Etotal =-7937.530 grad(E)=34.918 E(BOND)=1944.013 E(ANGL)=1520.741 | | E(DIHE)=1495.744 E(IMPR)=165.423 E(VDW )=577.848 E(ELEC)=-13684.133 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=38.601 | | 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)=-1543.541 E(kin)=6353.502 temperature=500.231 | | Etotal =-7897.043 grad(E)=34.834 E(BOND)=1995.693 E(ANGL)=1514.010 | | E(DIHE)=1511.413 E(IMPR)=161.885 E(VDW )=570.996 E(ELEC)=-13693.336 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=37.902 | | 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)=32.301 E(kin)=39.646 temperature=3.121 | | Etotal =51.026 grad(E)=0.315 E(BOND)=31.685 E(ANGL)=31.914 | | E(DIHE)=13.043 E(IMPR)=5.668 E(VDW )=46.845 E(ELEC)=46.848 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=5.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1509.489 E(kin)=6357.498 temperature=500.546 | | Etotal =-7866.986 grad(E)=34.945 E(BOND)=2002.598 E(ANGL)=1519.432 | | E(DIHE)=1516.629 E(IMPR)=157.554 E(VDW )=551.413 E(ELEC)=-13659.692 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=40.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=56.817 E(kin)=46.246 temperature=3.641 | | Etotal =69.787 grad(E)=0.470 E(BOND)=30.428 E(ANGL)=39.960 | | E(DIHE)=18.044 E(IMPR)=6.922 E(VDW )=67.218 E(ELEC)=79.455 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=6.544 | | 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] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.02787 0.02327 0.00378 ang. mom. [amu A/ps] : 115470.80095-123058.52837 211961.38399 kin. ener. [Kcal/mol] : 0.33934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-1722.439 E(kin)=6141.134 temperature=483.511 | | Etotal =-7863.572 grad(E)=34.569 E(BOND)=1917.411 E(ANGL)=1555.131 | | E(DIHE)=1495.744 E(IMPR)=231.592 E(VDW )=577.848 E(ELEC)=-13684.133 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=38.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2186.284 E(kin)=6054.861 temperature=476.718 | | Etotal =-8241.145 grad(E)=34.221 E(BOND)=1919.831 E(ANGL)=1433.567 | | E(DIHE)=1494.306 E(IMPR)=184.688 E(VDW )=498.170 E(ELEC)=-13811.114 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=33.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1982.797 E(kin)=6089.415 temperature=479.439 | | Etotal =-8072.212 grad(E)=34.217 E(BOND)=1939.082 E(ANGL)=1482.771 | | E(DIHE)=1484.137 E(IMPR)=188.182 E(VDW )=593.397 E(ELEC)=-13802.061 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=37.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.777 E(kin)=33.953 temperature=2.673 | | Etotal =119.564 grad(E)=0.305 E(BOND)=43.326 E(ANGL)=38.682 | | E(DIHE)=7.154 E(IMPR)=12.043 E(VDW )=43.221 E(ELEC)=64.677 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2220.497 E(kin)=6041.557 temperature=475.671 | | Etotal =-8262.054 grad(E)=33.642 E(BOND)=1935.601 E(ANGL)=1407.563 | | E(DIHE)=1486.586 E(IMPR)=182.550 E(VDW )=569.520 E(ELEC)=-13893.724 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=44.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.115 E(kin)=6035.585 temperature=475.201 | | Etotal =-8248.699 grad(E)=33.902 E(BOND)=1905.294 E(ANGL)=1441.555 | | E(DIHE)=1496.997 E(IMPR)=182.767 E(VDW )=569.666 E(ELEC)=-13891.777 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=41.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.860 E(kin)=39.384 temperature=3.101 | | Etotal =41.680 grad(E)=0.412 E(BOND)=41.047 E(ANGL)=31.758 | | E(DIHE)=6.417 E(IMPR)=5.319 E(VDW )=29.155 E(ELEC)=32.760 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=6.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2097.956 E(kin)=6062.500 temperature=477.320 | | Etotal =-8160.456 grad(E)=34.060 E(BOND)=1922.188 E(ANGL)=1462.163 | | E(DIHE)=1490.567 E(IMPR)=185.475 E(VDW )=581.531 E(ELEC)=-13846.919 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=39.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.671 E(kin)=45.567 temperature=3.588 | | Etotal =125.711 grad(E)=0.395 E(BOND)=45.457 E(ANGL)=40.953 | | E(DIHE)=9.355 E(IMPR)=9.695 E(VDW )=38.727 E(ELEC)=68.120 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=6.620 | | 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 469510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2227.088 E(kin)=6027.599 temperature=474.572 | | Etotal =-8254.687 grad(E)=33.479 E(BOND)=1921.326 E(ANGL)=1423.987 | | E(DIHE)=1490.345 E(IMPR)=165.758 E(VDW )=596.609 E(ELEC)=-13888.726 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=31.649 | | 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)=-2209.413 E(kin)=6033.072 temperature=475.003 | | Etotal =-8242.485 grad(E)=33.929 E(BOND)=1911.568 E(ANGL)=1446.130 | | E(DIHE)=1480.021 E(IMPR)=171.428 E(VDW )=630.052 E(ELEC)=-13927.400 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=41.658 | | 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)=11.622 E(kin)=36.960 temperature=2.910 | | Etotal =39.794 grad(E)=0.402 E(BOND)=38.877 E(ANGL)=29.812 | | E(DIHE)=6.345 E(IMPR)=5.866 E(VDW )=35.821 E(ELEC)=55.589 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=10.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2135.108 E(kin)=6052.690 temperature=476.547 | | Etotal =-8187.799 grad(E)=34.016 E(BOND)=1918.648 E(ANGL)=1456.819 | | E(DIHE)=1487.052 E(IMPR)=180.793 E(VDW )=597.705 E(ELEC)=-13873.746 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=40.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.201 E(kin)=45.078 temperature=3.549 | | Etotal =112.066 grad(E)=0.402 E(BOND)=43.663 E(ANGL)=38.360 | | E(DIHE)=9.822 E(IMPR)=10.862 E(VDW )=44.167 E(ELEC)=74.586 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=8.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2134.608 E(kin)=5957.719 temperature=469.070 | | Etotal =-8092.326 grad(E)=34.099 E(BOND)=1933.623 E(ANGL)=1466.445 | | E(DIHE)=1498.258 E(IMPR)=179.276 E(VDW )=576.788 E(ELEC)=-13784.930 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=29.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2167.630 E(kin)=6020.816 temperature=474.038 | | Etotal =-8188.446 grad(E)=34.045 E(BOND)=1911.456 E(ANGL)=1460.257 | | E(DIHE)=1487.223 E(IMPR)=173.991 E(VDW )=597.363 E(ELEC)=-13863.349 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=40.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.765 E(kin)=41.743 temperature=3.287 | | Etotal =45.083 grad(E)=0.314 E(BOND)=31.520 E(ANGL)=29.274 | | E(DIHE)=10.115 E(IMPR)=3.874 E(VDW )=38.583 E(ELEC)=50.135 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2143.239 E(kin)=6044.722 temperature=475.920 | | Etotal =-8187.960 grad(E)=34.023 E(BOND)=1916.850 E(ANGL)=1457.678 | | E(DIHE)=1487.094 E(IMPR)=179.092 E(VDW )=597.620 E(ELEC)=-13871.147 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=40.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.154 E(kin)=46.370 temperature=3.651 | | Etotal =99.636 grad(E)=0.382 E(BOND)=41.084 E(ANGL)=36.332 | | E(DIHE)=9.897 E(IMPR)=10.045 E(VDW )=42.840 E(ELEC)=69.433 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=8.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.04189 0.09299 -0.05066 ang. mom. [amu A/ps] : -84467.51624 -11466.23475 292632.05673 kin. ener. [Kcal/mol] : 3.30165 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-2340.920 E(kin)=5674.963 temperature=446.808 | | Etotal =-8015.883 grad(E)=33.800 E(BOND)=1906.569 E(ANGL)=1498.232 | | E(DIHE)=1498.258 E(IMPR)=250.986 E(VDW )=576.788 E(ELEC)=-13784.930 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=29.672 | | 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 469196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2651.840 E(kin)=5697.287 temperature=448.565 | | Etotal =-8349.128 grad(E)=33.519 E(BOND)=1865.071 E(ANGL)=1415.216 | | E(DIHE)=1479.175 E(IMPR)=189.138 E(VDW )=515.898 E(ELEC)=-13858.241 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=43.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2542.595 E(kin)=5754.772 temperature=453.091 | | Etotal =-8297.367 grad(E)=33.225 E(BOND)=1861.104 E(ANGL)=1407.778 | | E(DIHE)=1488.611 E(IMPR)=208.029 E(VDW )=536.741 E(ELEC)=-13841.713 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=38.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.698 E(kin)=44.122 temperature=3.474 | | Etotal =102.793 grad(E)=0.433 E(BOND)=31.313 E(ANGL)=38.197 | | E(DIHE)=8.335 E(IMPR)=14.153 E(VDW )=26.883 E(ELEC)=34.612 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2801.874 E(kin)=5626.226 temperature=442.970 | | Etotal =-8428.101 grad(E)=33.106 E(BOND)=1916.531 E(ANGL)=1365.164 | | E(DIHE)=1472.570 E(IMPR)=205.445 E(VDW )=632.898 E(ELEC)=-14074.836 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=49.910 | | 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)=-2748.818 E(kin)=5731.572 temperature=451.265 | | Etotal =-8480.390 grad(E)=32.959 E(BOND)=1842.185 E(ANGL)=1364.524 | | E(DIHE)=1481.482 E(IMPR)=185.528 E(VDW )=542.131 E(ELEC)=-13941.024 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=41.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.493 E(kin)=39.572 temperature=3.116 | | Etotal =64.613 grad(E)=0.354 E(BOND)=26.439 E(ANGL)=29.779 | | E(DIHE)=6.002 E(IMPR)=8.727 E(VDW )=34.452 E(ELEC)=73.761 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2645.707 E(kin)=5743.172 temperature=452.178 | | Etotal =-8388.879 grad(E)=33.092 E(BOND)=1851.644 E(ANGL)=1386.151 | | E(DIHE)=1485.046 E(IMPR)=196.779 E(VDW )=539.436 E(ELEC)=-13891.369 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=39.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.157 E(kin)=43.485 temperature=3.424 | | Etotal =125.479 grad(E)=0.417 E(BOND)=30.484 E(ANGL)=40.505 | | E(DIHE)=8.091 E(IMPR)=16.273 E(VDW )=31.017 E(ELEC)=76.059 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2803.556 E(kin)=5838.609 temperature=459.692 | | Etotal =-8642.166 grad(E)=32.392 E(BOND)=1829.412 E(ANGL)=1351.082 | | E(DIHE)=1470.355 E(IMPR)=189.010 E(VDW )=533.317 E(ELEC)=-14053.476 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=33.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2749.790 E(kin)=5719.917 temperature=450.347 | | Etotal =-8469.707 grad(E)=33.001 E(BOND)=1844.903 E(ANGL)=1367.816 | | E(DIHE)=1483.603 E(IMPR)=196.439 E(VDW )=594.243 E(ELEC)=-14002.651 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=41.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.994 E(kin)=42.478 temperature=3.344 | | Etotal =54.278 grad(E)=0.221 E(BOND)=34.298 E(ANGL)=25.557 | | E(DIHE)=6.993 E(IMPR)=5.211 E(VDW )=53.253 E(ELEC)=39.237 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=5.290 | | 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)=-2680.401 E(kin)=5735.420 temperature=451.568 | | Etotal =-8415.822 grad(E)=33.062 E(BOND)=1849.397 E(ANGL)=1380.039 | | E(DIHE)=1484.565 E(IMPR)=196.665 E(VDW )=557.705 E(ELEC)=-13928.463 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=40.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.653 E(kin)=44.523 temperature=3.505 | | Etotal =113.712 grad(E)=0.366 E(BOND)=31.964 E(ANGL)=37.231 | | E(DIHE)=7.772 E(IMPR)=13.624 E(VDW )=47.478 E(ELEC)=84.391 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=5.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2880.632 E(kin)=5711.774 temperature=449.706 | | Etotal =-8592.406 grad(E)=32.965 E(BOND)=1879.573 E(ANGL)=1337.680 | | E(DIHE)=1482.706 E(IMPR)=202.912 E(VDW )=711.514 E(ELEC)=-14243.371 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=35.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2899.851 E(kin)=5722.934 temperature=450.585 | | Etotal =-8622.785 grad(E)=32.768 E(BOND)=1833.170 E(ANGL)=1365.072 | | E(DIHE)=1473.903 E(IMPR)=197.044 E(VDW )=649.277 E(ELEC)=-14181.418 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=36.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.569 E(kin)=39.803 temperature=3.134 | | Etotal =33.518 grad(E)=0.209 E(BOND)=31.352 E(ANGL)=21.129 | | E(DIHE)=3.901 E(IMPR)=7.189 E(VDW )=61.879 E(ELEC)=49.882 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=4.404 | | 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)=-2735.264 E(kin)=5732.299 temperature=451.322 | | Etotal =-8467.563 grad(E)=32.988 E(BOND)=1845.340 E(ANGL)=1376.297 | | E(DIHE)=1481.900 E(IMPR)=196.760 E(VDW )=580.598 E(ELEC)=-13991.702 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=39.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.738 E(kin)=43.726 temperature=3.443 | | Etotal =134.202 grad(E)=0.357 E(BOND)=32.579 E(ANGL)=34.543 | | E(DIHE)=8.392 E(IMPR)=12.335 E(VDW )=64.963 E(ELEC)=134.018 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.01349 -0.01390 0.05832 ang. mom. [amu A/ps] : 102416.49037 73136.26449 80379.71059 kin. ener. [Kcal/mol] : 0.96151 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-3170.181 E(kin)=5334.902 temperature=420.034 | | Etotal =-8505.083 grad(E)=32.712 E(BOND)=1853.168 E(ANGL)=1370.243 | | E(DIHE)=1482.706 E(IMPR)=284.077 E(VDW )=711.514 E(ELEC)=-14243.371 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=35.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3452.394 E(kin)=5399.146 temperature=425.092 | | Etotal =-8851.539 grad(E)=31.864 E(BOND)=1803.264 E(ANGL)=1277.036 | | E(DIHE)=1464.880 E(IMPR)=194.160 E(VDW )=586.230 E(ELEC)=-14230.679 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=45.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3333.026 E(kin)=5433.532 temperature=427.799 | | Etotal =-8766.558 grad(E)=32.179 E(BOND)=1789.704 E(ANGL)=1313.132 | | E(DIHE)=1472.579 E(IMPR)=218.056 E(VDW )=675.032 E(ELEC)=-14279.894 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=40.352 | | 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 50 steps ----------------------- | E(kin)+E(total)=95.644 E(kin)=46.763 temperature=3.682 | | Etotal =93.230 grad(E)=0.252 E(BOND)=35.186 E(ANGL)=33.683 | | E(DIHE)=4.688 E(IMPR)=23.582 E(VDW )=52.231 E(ELEC)=26.164 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.097 | | 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 469645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3529.484 E(kin)=5376.170 temperature=423.283 | | Etotal =-8905.654 grad(E)=31.902 E(BOND)=1793.728 E(ANGL)=1268.296 | | E(DIHE)=1469.399 E(IMPR)=190.059 E(VDW )=668.188 E(ELEC)=-14334.311 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.634 E(kin)=5406.751 temperature=425.691 | | Etotal =-8866.385 grad(E)=31.973 E(BOND)=1774.517 E(ANGL)=1291.380 | | E(DIHE)=1475.588 E(IMPR)=195.569 E(VDW )=651.938 E(ELEC)=-14302.651 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=42.012 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.548 E(kin)=35.128 temperature=2.766 | | Etotal =54.731 grad(E)=0.151 E(BOND)=30.834 E(ANGL)=19.625 | | E(DIHE)=6.573 E(IMPR)=5.721 E(VDW )=31.043 E(ELEC)=70.599 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=4.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3396.330 E(kin)=5420.142 temperature=426.745 | | Etotal =-8816.471 grad(E)=32.076 E(BOND)=1782.111 E(ANGL)=1302.256 | | E(DIHE)=1474.083 E(IMPR)=206.812 E(VDW )=663.485 E(ELEC)=-14291.273 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=41.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.764 E(kin)=43.471 temperature=3.423 | | Etotal =91.296 grad(E)=0.232 E(BOND)=33.942 E(ANGL)=29.634 | | E(DIHE)=5.904 E(IMPR)=20.514 E(VDW )=44.488 E(ELEC)=54.441 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3587.613 E(kin)=5457.099 temperature=429.655 | | Etotal =-9044.711 grad(E)=31.936 E(BOND)=1706.442 E(ANGL)=1277.763 | | E(DIHE)=1500.857 E(IMPR)=190.553 E(VDW )=692.223 E(ELEC)=-14456.171 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=42.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3559.824 E(kin)=5407.927 temperature=425.783 | | Etotal =-8967.751 grad(E)=31.804 E(BOND)=1758.777 E(ANGL)=1267.169 | | E(DIHE)=1480.429 E(IMPR)=201.694 E(VDW )=663.931 E(ELEC)=-14381.827 | | E(HARM)=0.000 E(CDIH)=3.026 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)=18.501 E(kin)=34.510 temperature=2.717 | | Etotal =37.747 grad(E)=0.221 E(BOND)=33.270 E(ANGL)=26.681 | | E(DIHE)=8.892 E(IMPR)=12.140 E(VDW )=31.481 E(ELEC)=64.013 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=4.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3450.828 E(kin)=5416.070 temperature=426.424 | | Etotal =-8866.898 grad(E)=31.985 E(BOND)=1774.333 E(ANGL)=1290.560 | | E(DIHE)=1476.199 E(IMPR)=205.106 E(VDW )=663.634 E(ELEC)=-14321.458 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=40.471 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.889 E(kin)=41.109 temperature=3.237 | | Etotal =105.439 grad(E)=0.262 E(BOND)=35.468 E(ANGL)=33.110 | | E(DIHE)=7.651 E(IMPR)=18.317 E(VDW )=40.618 E(ELEC)=71.862 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3576.725 E(kin)=5402.708 temperature=425.372 | | Etotal =-8979.432 grad(E)=31.685 E(BOND)=1733.641 E(ANGL)=1263.628 | | E(DIHE)=1483.118 E(IMPR)=203.906 E(VDW )=644.886 E(ELEC)=-14342.522 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=26.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.795 E(kin)=5394.872 temperature=424.755 | | Etotal =-8973.666 grad(E)=31.775 E(BOND)=1762.609 E(ANGL)=1282.125 | | E(DIHE)=1492.427 E(IMPR)=195.088 E(VDW )=709.000 E(ELEC)=-14458.132 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=40.016 | | 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)=32.844 E(kin)=40.214 temperature=3.166 | | Etotal =49.589 grad(E)=0.324 E(BOND)=37.893 E(ANGL)=27.285 | | E(DIHE)=7.686 E(IMPR)=11.866 E(VDW )=25.248 E(ELEC)=44.653 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3482.820 E(kin)=5410.770 temperature=426.007 | | Etotal =-8893.590 grad(E)=31.933 E(BOND)=1771.402 E(ANGL)=1288.451 | | E(DIHE)=1480.256 E(IMPR)=202.602 E(VDW )=674.975 E(ELEC)=-14355.626 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=40.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.082 E(kin)=41.905 temperature=3.299 | | Etotal =105.310 grad(E)=0.293 E(BOND)=36.445 E(ANGL)=31.964 | | E(DIHE)=10.395 E(IMPR)=17.483 E(VDW )=42.221 E(ELEC)=88.736 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=5.500 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.00853 0.09654 0.03748 ang. mom. [amu A/ps] : -36619.69265 39573.98695-102385.66001 kin. ener. [Kcal/mol] : 2.74895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-3754.220 E(kin)=5136.798 temperature=404.436 | | Etotal =-8891.019 grad(E)=31.499 E(BOND)=1710.062 E(ANGL)=1294.058 | | E(DIHE)=1483.118 E(IMPR)=285.468 E(VDW )=644.886 E(ELEC)=-14342.522 | | E(HARM)=0.000 E(CDIH)=7.288 E(NCS )=0.000 E(NOE )=26.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4137.875 E(kin)=5100.425 temperature=401.573 | | Etotal =-9238.300 grad(E)=30.550 E(BOND)=1648.146 E(ANGL)=1213.686 | | E(DIHE)=1493.663 E(IMPR)=207.352 E(VDW )=682.389 E(ELEC)=-14531.804 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=44.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4002.829 E(kin)=5126.946 temperature=403.661 | | Etotal =-9129.775 grad(E)=30.578 E(BOND)=1678.962 E(ANGL)=1233.942 | | E(DIHE)=1492.177 E(IMPR)=237.739 E(VDW )=645.519 E(ELEC)=-14460.438 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=38.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.213 E(kin)=39.265 temperature=3.091 | | Etotal =89.702 grad(E)=0.295 E(BOND)=38.495 E(ANGL)=35.395 | | E(DIHE)=6.461 E(IMPR)=20.626 E(VDW )=16.554 E(ELEC)=51.865 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=5.995 | | 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 473862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4277.382 E(kin)=5093.227 temperature=401.006 | | Etotal =-9370.609 grad(E)=30.101 E(BOND)=1642.034 E(ANGL)=1200.718 | | E(DIHE)=1477.953 E(IMPR)=207.437 E(VDW )=641.859 E(ELEC)=-14578.396 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=36.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4230.097 E(kin)=5096.800 temperature=401.287 | | Etotal =-9326.897 grad(E)=30.285 E(BOND)=1658.174 E(ANGL)=1201.406 | | E(DIHE)=1482.655 E(IMPR)=212.780 E(VDW )=716.224 E(ELEC)=-14639.096 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=37.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.135 E(kin)=32.332 temperature=2.546 | | Etotal =42.473 grad(E)=0.255 E(BOND)=32.938 E(ANGL)=20.697 | | E(DIHE)=6.224 E(IMPR)=8.285 E(VDW )=61.415 E(ELEC)=59.841 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4116.463 E(kin)=5111.873 temperature=402.474 | | Etotal =-9228.336 grad(E)=30.432 E(BOND)=1668.568 E(ANGL)=1217.674 | | E(DIHE)=1487.416 E(IMPR)=225.259 E(VDW )=680.871 E(ELEC)=-14549.767 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=38.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.238 E(kin)=38.997 temperature=3.070 | | Etotal =120.994 grad(E)=0.312 E(BOND)=37.302 E(ANGL)=33.245 | | E(DIHE)=7.932 E(IMPR)=20.069 E(VDW )=57.207 E(ELEC)=105.428 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4411.223 E(kin)=5065.490 temperature=398.822 | | Etotal =-9476.713 grad(E)=30.177 E(BOND)=1654.796 E(ANGL)=1197.053 | | E(DIHE)=1477.574 E(IMPR)=205.806 E(VDW )=731.904 E(ELEC)=-14785.603 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=39.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.595 E(kin)=5096.440 temperature=401.259 | | Etotal =-9451.035 grad(E)=30.141 E(BOND)=1648.976 E(ANGL)=1189.183 | | E(DIHE)=1475.336 E(IMPR)=209.342 E(VDW )=669.452 E(ELEC)=-14695.142 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=47.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.489 E(kin)=22.863 temperature=1.800 | | Etotal =54.051 grad(E)=0.142 E(BOND)=27.531 E(ANGL)=22.649 | | E(DIHE)=4.643 E(IMPR)=10.451 E(VDW )=28.292 E(ELEC)=56.760 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=5.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4195.841 E(kin)=5106.729 temperature=402.069 | | Etotal =-9302.569 grad(E)=30.335 E(BOND)=1662.037 E(ANGL)=1208.177 | | E(DIHE)=1483.390 E(IMPR)=219.954 E(VDW )=677.065 E(ELEC)=-14598.225 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=41.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.727 E(kin)=35.228 temperature=2.774 | | Etotal =147.494 grad(E)=0.301 E(BOND)=35.575 E(ANGL)=32.988 | | E(DIHE)=9.031 E(IMPR)=19.006 E(VDW )=49.775 E(ELEC)=114.806 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=7.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4427.649 E(kin)=5129.223 temperature=403.840 | | Etotal =-9556.872 grad(E)=29.792 E(BOND)=1674.011 E(ANGL)=1171.928 | | E(DIHE)=1479.871 E(IMPR)=179.134 E(VDW )=805.223 E(ELEC)=-14907.803 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=38.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4390.262 E(kin)=5083.549 temperature=400.244 | | Etotal =-9473.811 grad(E)=30.089 E(BOND)=1650.613 E(ANGL)=1186.937 | | E(DIHE)=1474.257 E(IMPR)=200.733 E(VDW )=791.392 E(ELEC)=-14826.943 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=45.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.005 E(kin)=29.810 temperature=2.347 | | Etotal =34.678 grad(E)=0.232 E(BOND)=23.989 E(ANGL)=23.148 | | E(DIHE)=5.168 E(IMPR)=7.354 E(VDW )=37.016 E(ELEC)=55.862 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=5.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4244.446 E(kin)=5100.934 temperature=401.613 | | Etotal =-9345.380 grad(E)=30.273 E(BOND)=1659.181 E(ANGL)=1202.867 | | E(DIHE)=1481.106 E(IMPR)=215.148 E(VDW )=705.647 E(ELEC)=-14655.405 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=42.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.328 E(kin)=35.407 temperature=2.788 | | Etotal =148.710 grad(E)=0.304 E(BOND)=33.429 E(ANGL)=32.167 | | E(DIHE)=9.137 E(IMPR)=18.807 E(VDW )=68.202 E(ELEC)=143.087 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.04778 -0.01707 -0.02587 ang. mom. [amu A/ps] : 29592.68820 -79530.63371 67170.52562 kin. ener. [Kcal/mol] : 0.82564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-4626.174 E(kin)=4851.307 temperature=381.959 | | Etotal =-9477.481 grad(E)=29.656 E(BOND)=1652.264 E(ANGL)=1201.412 | | E(DIHE)=1479.871 E(IMPR)=250.788 E(VDW )=805.223 E(ELEC)=-14907.803 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=38.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4970.965 E(kin)=4775.251 temperature=375.971 | | Etotal =-9746.216 grad(E)=29.472 E(BOND)=1588.789 E(ANGL)=1167.182 | | E(DIHE)=1468.629 E(IMPR)=198.748 E(VDW )=795.427 E(ELEC)=-15020.542 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=50.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4838.828 E(kin)=4804.073 temperature=378.240 | | Etotal =-9642.902 grad(E)=29.901 E(BOND)=1634.334 E(ANGL)=1162.879 | | E(DIHE)=1481.447 E(IMPR)=211.952 E(VDW )=803.018 E(ELEC)=-14983.010 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.616 E(kin)=39.350 temperature=3.098 | | Etotal =85.984 grad(E)=0.368 E(BOND)=28.494 E(ANGL)=31.175 | | E(DIHE)=7.725 E(IMPR)=13.973 E(VDW )=15.899 E(ELEC)=41.690 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=4.234 | | 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 476277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5108.931 E(kin)=4703.635 temperature=370.332 | | Etotal =-9812.566 grad(E)=29.706 E(BOND)=1637.614 E(ANGL)=1124.425 | | E(DIHE)=1492.057 E(IMPR)=201.278 E(VDW )=785.003 E(ELEC)=-15093.949 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=39.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5024.687 E(kin)=4778.835 temperature=376.253 | | Etotal =-9803.522 grad(E)=29.631 E(BOND)=1608.490 E(ANGL)=1132.425 | | E(DIHE)=1472.721 E(IMPR)=205.031 E(VDW )=789.716 E(ELEC)=-15064.376 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=49.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.654 E(kin)=34.361 temperature=2.705 | | Etotal =62.399 grad(E)=0.308 E(BOND)=21.024 E(ANGL)=33.937 | | E(DIHE)=8.474 E(IMPR)=7.661 E(VDW )=25.826 E(ELEC)=25.291 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4931.758 E(kin)=4791.454 temperature=377.246 | | Etotal =-9723.212 grad(E)=29.766 E(BOND)=1621.412 E(ANGL)=1147.652 | | E(DIHE)=1477.084 E(IMPR)=208.491 E(VDW )=796.367 E(ELEC)=-15023.693 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=46.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.789 E(kin)=39.036 temperature=3.073 | | Etotal =109.969 grad(E)=0.365 E(BOND)=28.177 E(ANGL)=35.967 | | E(DIHE)=9.207 E(IMPR)=11.788 E(VDW )=22.452 E(ELEC)=53.329 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=5.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5105.476 E(kin)=4776.037 temperature=376.032 | | Etotal =-9881.513 grad(E)=29.890 E(BOND)=1589.386 E(ANGL)=1116.330 | | E(DIHE)=1475.587 E(IMPR)=216.286 E(VDW )=868.809 E(ELEC)=-15189.287 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=38.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5106.227 E(kin)=4765.197 temperature=375.179 | | Etotal =-9871.424 grad(E)=29.496 E(BOND)=1602.116 E(ANGL)=1109.614 | | E(DIHE)=1481.555 E(IMPR)=199.113 E(VDW )=813.434 E(ELEC)=-15121.330 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=40.920 | | 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)=15.379 E(kin)=27.819 temperature=2.190 | | Etotal =30.549 grad(E)=0.268 E(BOND)=19.930 E(ANGL)=25.684 | | E(DIHE)=7.605 E(IMPR)=9.597 E(VDW )=30.995 E(ELEC)=44.923 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=6.857 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4989.914 E(kin)=4782.702 temperature=376.557 | | Etotal =-9772.616 grad(E)=29.676 E(BOND)=1614.980 E(ANGL)=1134.973 | | E(DIHE)=1478.574 E(IMPR)=205.365 E(VDW )=802.056 E(ELEC)=-15056.239 | | E(HARM)=0.000 E(CDIH)=3.312 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 150 steps ----------------------- | E(kin)+E(total)=129.350 E(kin)=37.776 temperature=2.974 | | Etotal =115.129 grad(E)=0.359 E(BOND)=27.284 E(ANGL)=37.468 | | E(DIHE)=8.958 E(IMPR)=11.953 E(VDW )=26.852 E(ELEC)=68.463 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=6.343 | | 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 480380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5229.702 E(kin)=4788.540 temperature=377.017 | | Etotal =-10018.241 grad(E)=29.549 E(BOND)=1538.291 E(ANGL)=1139.005 | | E(DIHE)=1471.415 E(IMPR)=220.777 E(VDW )=823.724 E(ELEC)=-15252.024 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=38.857 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5185.968 E(kin)=4778.189 temperature=376.202 | | Etotal =-9964.158 grad(E)=29.392 E(BOND)=1594.509 E(ANGL)=1111.638 | | E(DIHE)=1475.885 E(IMPR)=216.104 E(VDW )=801.008 E(ELEC)=-15204.610 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=38.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.351 E(kin)=31.684 temperature=2.495 | | Etotal =38.252 grad(E)=0.265 E(BOND)=29.382 E(ANGL)=28.161 | | E(DIHE)=4.942 E(IMPR)=13.171 E(VDW )=27.343 E(ELEC)=29.736 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5038.927 E(kin)=4781.574 temperature=376.468 | | Etotal =-9820.501 grad(E)=29.605 E(BOND)=1609.862 E(ANGL)=1129.139 | | E(DIHE)=1477.902 E(IMPR)=208.050 E(VDW )=801.794 E(ELEC)=-15093.332 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=42.782 | | 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)=141.371 E(kin)=36.402 temperature=2.866 | | Etotal =131.095 grad(E)=0.360 E(BOND)=29.202 E(ANGL)=36.787 | | E(DIHE)=8.224 E(IMPR)=13.120 E(VDW )=26.979 E(ELEC)=88.680 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=6.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.01363 0.00098 -0.02967 ang. mom. [amu A/ps] : 20012.92209 206899.11471 -98799.44611 kin. ener. [Kcal/mol] : 0.27163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-5423.552 E(kin)=4499.646 temperature=354.271 | | Etotal =-9923.197 grad(E)=29.471 E(BOND)=1517.683 E(ANGL)=1166.347 | | E(DIHE)=1471.415 E(IMPR)=309.087 E(VDW )=823.724 E(ELEC)=-15252.024 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=38.857 | | 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 482055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5742.977 E(kin)=4489.598 temperature=353.480 | | Etotal =-10232.575 grad(E)=28.663 E(BOND)=1482.338 E(ANGL)=1110.857 | | E(DIHE)=1486.217 E(IMPR)=201.344 E(VDW )=831.516 E(ELEC)=-15383.694 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=35.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5629.045 E(kin)=4484.388 temperature=353.070 | | Etotal =-10113.434 grad(E)=28.839 E(BOND)=1518.294 E(ANGL)=1115.431 | | E(DIHE)=1484.419 E(IMPR)=234.837 E(VDW )=804.698 E(ELEC)=-15313.836 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=39.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.226 E(kin)=35.330 temperature=2.782 | | Etotal =83.882 grad(E)=0.217 E(BOND)=33.341 E(ANGL)=24.024 | | E(DIHE)=6.984 E(IMPR)=27.100 E(VDW )=22.670 E(ELEC)=48.355 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=3.531 | | 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 482637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5928.101 E(kin)=4398.352 temperature=346.296 | | Etotal =-10326.453 grad(E)=28.720 E(BOND)=1535.362 E(ANGL)=1082.247 | | E(DIHE)=1472.873 E(IMPR)=227.441 E(VDW )=891.433 E(ELEC)=-15580.848 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=42.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5836.767 E(kin)=4466.392 temperature=351.653 | | Etotal =-10303.159 grad(E)=28.504 E(BOND)=1507.258 E(ANGL)=1077.361 | | E(DIHE)=1482.894 E(IMPR)=214.907 E(VDW )=872.964 E(ELEC)=-15505.360 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=43.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.519 E(kin)=36.827 temperature=2.900 | | Etotal =59.238 grad(E)=0.239 E(BOND)=32.755 E(ANGL)=20.078 | | E(DIHE)=7.390 E(IMPR)=10.540 E(VDW )=32.665 E(ELEC)=72.684 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=7.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5732.906 E(kin)=4475.390 temperature=352.362 | | Etotal =-10208.296 grad(E)=28.672 E(BOND)=1512.776 E(ANGL)=1096.396 | | E(DIHE)=1483.657 E(IMPR)=224.872 E(VDW )=838.831 E(ELEC)=-15409.598 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=41.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.007 E(kin)=37.191 temperature=2.928 | | Etotal =119.464 grad(E)=0.283 E(BOND)=33.507 E(ANGL)=29.197 | | E(DIHE)=7.230 E(IMPR)=22.848 E(VDW )=44.221 E(ELEC)=113.934 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5982.686 E(kin)=4427.651 temperature=348.603 | | Etotal =-10410.337 grad(E)=28.597 E(BOND)=1465.731 E(ANGL)=1107.986 | | E(DIHE)=1479.368 E(IMPR)=204.581 E(VDW )=982.568 E(ELEC)=-15709.066 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=57.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5970.609 E(kin)=4452.842 temperature=350.586 | | Etotal =-10423.451 grad(E)=28.271 E(BOND)=1500.317 E(ANGL)=1066.644 | | E(DIHE)=1473.788 E(IMPR)=215.741 E(VDW )=948.891 E(ELEC)=-15683.011 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=51.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.478 E(kin)=30.342 temperature=2.389 | | Etotal =30.300 grad(E)=0.248 E(BOND)=30.458 E(ANGL)=18.513 | | E(DIHE)=4.229 E(IMPR)=15.450 E(VDW )=30.277 E(ELEC)=44.880 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=4.554 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5812.140 E(kin)=4467.874 temperature=351.770 | | Etotal =-10280.014 grad(E)=28.538 E(BOND)=1508.623 E(ANGL)=1086.479 | | E(DIHE)=1480.367 E(IMPR)=221.828 E(VDW )=875.517 E(ELEC)=-15500.736 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=45.007 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.201 E(kin)=36.633 temperature=2.884 | | Etotal =141.801 grad(E)=0.331 E(BOND)=33.048 E(ANGL)=29.652 | | E(DIHE)=7.903 E(IMPR)=21.122 E(VDW )=65.583 E(ELEC)=161.051 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=7.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6010.192 E(kin)=4472.346 temperature=352.122 | | Etotal =-10482.537 grad(E)=28.247 E(BOND)=1455.857 E(ANGL)=1066.545 | | E(DIHE)=1470.132 E(IMPR)=209.376 E(VDW )=887.949 E(ELEC)=-15621.964 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=46.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6003.411 E(kin)=4449.593 temperature=350.330 | | Etotal =-10453.004 grad(E)=28.212 E(BOND)=1491.966 E(ANGL)=1085.987 | | E(DIHE)=1479.605 E(IMPR)=208.630 E(VDW )=910.816 E(ELEC)=-15683.317 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=50.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.169 E(kin)=30.416 temperature=2.395 | | Etotal =32.247 grad(E)=0.237 E(BOND)=27.512 E(ANGL)=21.668 | | E(DIHE)=5.230 E(IMPR)=8.401 E(VDW )=45.382 E(ELEC)=46.464 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=4.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5859.958 E(kin)=4463.304 temperature=351.410 | | Etotal =-10323.262 grad(E)=28.456 E(BOND)=1504.459 E(ANGL)=1086.356 | | E(DIHE)=1480.177 E(IMPR)=218.529 E(VDW )=884.342 E(ELEC)=-15546.381 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=46.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.374 E(kin)=36.062 temperature=2.839 | | Etotal =144.746 grad(E)=0.341 E(BOND)=32.564 E(ANGL)=27.872 | | E(DIHE)=7.334 E(IMPR)=19.619 E(VDW )=63.042 E(ELEC)=161.998 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.05628 0.02718 0.04134 ang. mom. [amu A/ps] : -98985.30906 218358.00447-145835.25390 kin. ener. [Kcal/mol] : 1.42960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-6165.908 E(kin)=4222.828 temperature=332.477 | | Etotal =-10388.737 grad(E)=28.283 E(BOND)=1437.666 E(ANGL)=1094.786 | | E(DIHE)=1470.132 E(IMPR)=293.126 E(VDW )=887.949 E(ELEC)=-15621.964 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=46.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6589.079 E(kin)=4121.311 temperature=324.484 | | Etotal =-10710.390 grad(E)=27.643 E(BOND)=1430.796 E(ANGL)=1041.360 | | E(DIHE)=1473.218 E(IMPR)=203.640 E(VDW )=883.325 E(ELEC)=-15797.105 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=50.875 | | 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)=-6427.450 E(kin)=4177.685 temperature=328.922 | | Etotal =-10605.135 grad(E)=27.870 E(BOND)=1443.938 E(ANGL)=1058.303 | | E(DIHE)=1479.733 E(IMPR)=215.134 E(VDW )=860.334 E(ELEC)=-15714.497 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=49.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.413 E(kin)=34.957 temperature=2.752 | | Etotal =96.544 grad(E)=0.253 E(BOND)=29.102 E(ANGL)=35.143 | | E(DIHE)=3.910 E(IMPR)=19.818 E(VDW )=15.203 E(ELEC)=50.263 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=3.802 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6790.346 E(kin)=4142.471 temperature=326.150 | | Etotal =-10932.816 grad(E)=27.395 E(BOND)=1424.639 E(ANGL)=1036.029 | | E(DIHE)=1480.329 E(IMPR)=205.800 E(VDW )=903.553 E(ELEC)=-16026.046 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=37.963 | | 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)=-6670.977 E(kin)=4153.435 temperature=327.013 | | Etotal =-10824.413 grad(E)=27.487 E(BOND)=1424.650 E(ANGL)=1034.299 | | E(DIHE)=1473.670 E(IMPR)=216.497 E(VDW )=903.836 E(ELEC)=-15928.360 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=48.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.291 E(kin)=25.115 temperature=1.977 | | Etotal =69.340 grad(E)=0.194 E(BOND)=26.677 E(ANGL)=18.323 | | E(DIHE)=4.358 E(IMPR)=9.021 E(VDW )=23.998 E(ELEC)=72.854 | | E(HARM)=0.000 E(CDIH)=1.191 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 100 steps ----------------------------- | E(kin)+E(total)=-6549.214 E(kin)=4165.560 temperature=327.968 | | Etotal =-10714.774 grad(E)=27.679 E(BOND)=1434.294 E(ANGL)=1046.301 | | E(DIHE)=1476.702 E(IMPR)=215.815 E(VDW )=882.085 E(ELEC)=-15821.428 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=49.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.840 E(kin)=32.763 temperature=2.580 | | Etotal =138.148 grad(E)=0.296 E(BOND)=29.535 E(ANGL)=30.487 | | E(DIHE)=5.131 E(IMPR)=15.412 E(VDW )=29.608 E(ELEC)=123.901 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=3.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 488943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6798.709 E(kin)=4138.833 temperature=325.863 | | Etotal =-10937.541 grad(E)=27.496 E(BOND)=1434.916 E(ANGL)=1030.129 | | E(DIHE)=1479.176 E(IMPR)=207.567 E(VDW )=1032.261 E(ELEC)=-16168.325 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=44.050 | | 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)=-6790.699 E(kin)=4128.985 temperature=325.088 | | Etotal =-10919.684 grad(E)=27.307 E(BOND)=1411.137 E(ANGL)=1019.345 | | E(DIHE)=1481.252 E(IMPR)=205.659 E(VDW )=991.167 E(ELEC)=-16073.791 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=43.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.460 E(kin)=19.621 temperature=1.545 | | Etotal =20.608 grad(E)=0.139 E(BOND)=30.556 E(ANGL)=16.488 | | E(DIHE)=6.025 E(IMPR)=7.700 E(VDW )=24.143 E(ELEC)=36.568 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6629.709 E(kin)=4153.369 temperature=327.008 | | Etotal =-10783.077 grad(E)=27.555 E(BOND)=1426.575 E(ANGL)=1037.315 | | E(DIHE)=1478.218 E(IMPR)=212.430 E(VDW )=918.446 E(ELEC)=-15905.549 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=47.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.003 E(kin)=33.781 temperature=2.660 | | Etotal =148.982 grad(E)=0.309 E(BOND)=31.811 E(ANGL)=29.525 | | E(DIHE)=5.853 E(IMPR)=14.179 E(VDW )=58.506 E(ELEC)=157.584 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6901.176 E(kin)=4079.087 temperature=321.159 | | Etotal =-10980.263 grad(E)=27.468 E(BOND)=1457.398 E(ANGL)=1053.876 | | E(DIHE)=1468.302 E(IMPR)=204.202 E(VDW )=1059.302 E(ELEC)=-16279.955 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=55.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6832.025 E(kin)=4139.252 temperature=325.896 | | Etotal =-10971.277 grad(E)=27.216 E(BOND)=1413.055 E(ANGL)=1020.701 | | E(DIHE)=1482.744 E(IMPR)=208.852 E(VDW )=1055.179 E(ELEC)=-16201.524 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=47.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.422 E(kin)=30.333 temperature=2.388 | | Etotal =53.876 grad(E)=0.199 E(BOND)=30.401 E(ANGL)=17.312 | | E(DIHE)=7.041 E(IMPR)=8.212 E(VDW )=36.208 E(ELEC)=27.117 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6680.288 E(kin)=4149.839 temperature=326.730 | | Etotal =-10830.127 grad(E)=27.470 E(BOND)=1423.195 E(ANGL)=1033.162 | | E(DIHE)=1479.350 E(IMPR)=211.535 E(VDW )=952.629 E(ELEC)=-15979.543 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=47.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.890 E(kin)=33.515 temperature=2.639 | | Etotal =154.963 grad(E)=0.321 E(BOND)=32.004 E(ANGL)=27.937 | | E(DIHE)=6.475 E(IMPR)=13.040 E(VDW )=80.003 E(ELEC)=187.706 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=4.834 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.02374 -0.02408 -0.03539 ang. mom. [amu A/ps] :-107108.15866 -89763.80805-124754.79996 kin. ener. [Kcal/mol] : 0.61019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-7132.754 E(kin)=3758.636 temperature=295.929 | | Etotal =-10891.390 grad(E)=27.548 E(BOND)=1438.358 E(ANGL)=1081.750 | | E(DIHE)=1468.302 E(IMPR)=284.242 E(VDW )=1059.302 E(ELEC)=-16279.955 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=55.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7449.143 E(kin)=3794.680 temperature=298.767 | | Etotal =-11243.823 grad(E)=26.615 E(BOND)=1367.201 E(ANGL)=991.292 | | E(DIHE)=1488.533 E(IMPR)=210.945 E(VDW )=1064.941 E(ELEC)=-16411.749 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=41.489 | | 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)=-7350.663 E(kin)=3848.918 temperature=303.037 | | Etotal =-11199.581 grad(E)=26.826 E(BOND)=1379.846 E(ANGL)=988.144 | | E(DIHE)=1481.261 E(IMPR)=209.440 E(VDW )=1051.530 E(ELEC)=-16365.498 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=52.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.501 E(kin)=45.978 temperature=3.620 | | Etotal =87.375 grad(E)=0.206 E(BOND)=19.572 E(ANGL)=28.412 | | E(DIHE)=5.770 E(IMPR)=20.496 E(VDW )=12.475 E(ELEC)=42.817 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=6.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7555.941 E(kin)=3818.226 temperature=300.621 | | Etotal =-11374.167 grad(E)=26.611 E(BOND)=1359.354 E(ANGL)=992.343 | | E(DIHE)=1479.488 E(IMPR)=210.569 E(VDW )=1044.490 E(ELEC)=-16516.038 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=52.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7488.603 E(kin)=3824.456 temperature=301.111 | | Etotal =-11313.060 grad(E)=26.633 E(BOND)=1366.456 E(ANGL)=969.770 | | E(DIHE)=1484.442 E(IMPR)=198.576 E(VDW )=1076.532 E(ELEC)=-16455.293 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=43.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.282 E(kin)=27.008 temperature=2.126 | | Etotal =51.307 grad(E)=0.140 E(BOND)=21.794 E(ANGL)=17.784 | | E(DIHE)=3.860 E(IMPR)=6.659 E(VDW )=27.803 E(ELEC)=49.347 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=4.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7419.633 E(kin)=3836.687 temperature=302.074 | | Etotal =-11256.320 grad(E)=26.729 E(BOND)=1373.151 E(ANGL)=978.957 | | E(DIHE)=1482.851 E(IMPR)=204.008 E(VDW )=1064.031 E(ELEC)=-16410.395 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=48.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.906 E(kin)=39.640 temperature=3.121 | | Etotal =91.393 grad(E)=0.201 E(BOND)=21.768 E(ANGL)=25.419 | | E(DIHE)=5.160 E(IMPR)=16.178 E(VDW )=24.912 E(ELEC)=64.420 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=7.130 | | 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 494525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7577.281 E(kin)=3818.767 temperature=300.664 | | Etotal =-11396.048 grad(E)=26.619 E(BOND)=1363.706 E(ANGL)=960.516 | | E(DIHE)=1488.375 E(IMPR)=188.460 E(VDW )=1081.593 E(ELEC)=-16525.702 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=45.071 | | 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)=-7577.280 E(kin)=3813.162 temperature=300.222 | | Etotal =-11390.442 grad(E)=26.461 E(BOND)=1358.420 E(ANGL)=959.229 | | E(DIHE)=1479.433 E(IMPR)=204.513 E(VDW )=1065.050 E(ELEC)=-16510.485 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=50.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.695 E(kin)=18.810 temperature=1.481 | | Etotal =19.018 grad(E)=0.167 E(BOND)=18.176 E(ANGL)=17.996 | | E(DIHE)=7.843 E(IMPR)=11.029 E(VDW )=11.963 E(ELEC)=17.874 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7472.182 E(kin)=3828.845 temperature=301.457 | | Etotal =-11301.027 grad(E)=26.640 E(BOND)=1368.241 E(ANGL)=972.381 | | E(DIHE)=1481.712 E(IMPR)=204.176 E(VDW )=1064.371 E(ELEC)=-16443.759 | | E(HARM)=0.000 E(CDIH)=2.738 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.775 E(kin)=35.895 temperature=2.826 | | Etotal =98.420 grad(E)=0.229 E(BOND)=21.777 E(ANGL)=25.004 | | E(DIHE)=6.391 E(IMPR)=14.666 E(VDW )=21.486 E(ELEC)=71.410 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7636.996 E(kin)=3781.085 temperature=297.697 | | Etotal =-11418.081 grad(E)=26.722 E(BOND)=1371.187 E(ANGL)=950.790 | | E(DIHE)=1484.264 E(IMPR)=205.891 E(VDW )=1118.179 E(ELEC)=-16604.596 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=55.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7594.744 E(kin)=3817.263 temperature=300.545 | | Etotal =-11412.007 grad(E)=26.465 E(BOND)=1362.911 E(ANGL)=952.152 | | E(DIHE)=1476.320 E(IMPR)=196.600 E(VDW )=1114.388 E(ELEC)=-16565.043 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=48.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.468 E(kin)=24.758 temperature=1.949 | | Etotal =32.828 grad(E)=0.242 E(BOND)=20.344 E(ANGL)=22.060 | | E(DIHE)=8.395 E(IMPR)=7.675 E(VDW )=25.548 E(ELEC)=42.863 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7502.822 E(kin)=3825.950 temperature=301.229 | | Etotal =-11328.772 grad(E)=26.596 E(BOND)=1366.908 E(ANGL)=967.324 | | E(DIHE)=1480.364 E(IMPR)=202.282 E(VDW )=1076.875 E(ELEC)=-16474.080 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=48.861 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.057 E(kin)=33.834 temperature=2.664 | | Etotal =99.215 grad(E)=0.244 E(BOND)=21.552 E(ANGL)=25.832 | | E(DIHE)=7.329 E(IMPR)=13.668 E(VDW )=31.281 E(ELEC)=83.916 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=6.868 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.00772 -0.02559 -0.01940 ang. mom. [amu A/ps] : -60267.05520 -14457.94073 30677.87898 kin. ener. [Kcal/mol] : 0.27770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-7835.063 E(kin)=3508.845 temperature=276.262 | | Etotal =-11343.909 grad(E)=26.934 E(BOND)=1354.108 E(ANGL)=975.280 | | E(DIHE)=1484.264 E(IMPR)=272.652 E(VDW )=1118.179 E(ELEC)=-16604.596 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=55.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8244.639 E(kin)=3479.635 temperature=273.963 | | Etotal =-11724.274 grad(E)=25.960 E(BOND)=1275.963 E(ANGL)=911.465 | | E(DIHE)=1487.294 E(IMPR)=188.930 E(VDW )=1091.966 E(ELEC)=-16722.951 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=42.161 | | 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)=-8098.158 E(kin)=3542.346 temperature=278.900 | | Etotal =-11640.504 grad(E)=25.963 E(BOND)=1325.561 E(ANGL)=908.468 | | E(DIHE)=1478.242 E(IMPR)=195.324 E(VDW )=1091.080 E(ELEC)=-16696.295 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=53.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.223 E(kin)=35.971 temperature=2.832 | | Etotal =104.588 grad(E)=0.320 E(BOND)=29.283 E(ANGL)=26.004 | | E(DIHE)=4.344 E(IMPR)=13.226 E(VDW )=17.370 E(ELEC)=74.500 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=6.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 498991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8278.862 E(kin)=3491.526 temperature=274.899 | | Etotal =-11770.389 grad(E)=25.692 E(BOND)=1308.411 E(ANGL)=886.351 | | E(DIHE)=1477.429 E(IMPR)=195.184 E(VDW )=1101.106 E(ELEC)=-16787.632 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=48.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8248.506 E(kin)=3497.103 temperature=275.338 | | Etotal =-11745.610 grad(E)=25.703 E(BOND)=1310.894 E(ANGL)=894.533 | | E(DIHE)=1483.760 E(IMPR)=199.567 E(VDW )=1122.645 E(ELEC)=-16807.989 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=49.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.988 E(kin)=23.518 temperature=1.852 | | Etotal =27.715 grad(E)=0.284 E(BOND)=20.812 E(ANGL)=22.579 | | E(DIHE)=3.747 E(IMPR)=8.234 E(VDW )=38.688 E(ELEC)=53.567 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8173.332 E(kin)=3519.725 temperature=277.119 | | Etotal =-11693.057 grad(E)=25.833 E(BOND)=1318.227 E(ANGL)=901.501 | | E(DIHE)=1481.001 E(IMPR)=197.445 E(VDW )=1106.863 E(ELEC)=-16752.142 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=51.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.907 E(kin)=37.884 temperature=2.983 | | Etotal =92.818 grad(E)=0.329 E(BOND)=26.441 E(ANGL)=25.329 | | E(DIHE)=4.906 E(IMPR)=11.219 E(VDW )=33.887 E(ELEC)=85.608 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=5.687 | | 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 500654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8369.923 E(kin)=3524.522 temperature=277.497 | | Etotal =-11894.446 grad(E)=25.394 E(BOND)=1319.289 E(ANGL)=883.437 | | E(DIHE)=1490.121 E(IMPR)=161.839 E(VDW )=1103.527 E(ELEC)=-16897.203 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=43.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8327.331 E(kin)=3504.341 temperature=275.908 | | Etotal =-11831.672 grad(E)=25.551 E(BOND)=1307.788 E(ANGL)=900.425 | | E(DIHE)=1478.502 E(IMPR)=180.893 E(VDW )=1092.698 E(ELEC)=-16843.578 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=50.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.108 E(kin)=21.733 temperature=1.711 | | Etotal =37.678 grad(E)=0.280 E(BOND)=20.718 E(ANGL)=20.055 | | E(DIHE)=6.582 E(IMPR)=11.990 E(VDW )=12.433 E(ELEC)=43.873 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8224.665 E(kin)=3514.597 temperature=276.715 | | Etotal =-11739.262 grad(E)=25.739 E(BOND)=1314.747 E(ANGL)=901.142 | | E(DIHE)=1480.168 E(IMPR)=191.928 E(VDW )=1102.141 E(ELEC)=-16782.620 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=51.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.261 E(kin)=34.159 temperature=2.689 | | Etotal =102.404 grad(E)=0.341 E(BOND)=25.167 E(ANGL)=23.707 | | E(DIHE)=5.646 E(IMPR)=13.882 E(VDW )=29.354 E(ELEC)=85.938 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=5.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8405.774 E(kin)=3501.708 temperature=275.700 | | Etotal =-11907.482 grad(E)=25.041 E(BOND)=1261.804 E(ANGL)=917.455 | | E(DIHE)=1480.246 E(IMPR)=188.430 E(VDW )=1123.137 E(ELEC)=-16932.335 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=51.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8394.356 E(kin)=3496.314 temperature=275.276 | | Etotal =-11890.671 grad(E)=25.425 E(BOND)=1303.803 E(ANGL)=895.610 | | E(DIHE)=1483.239 E(IMPR)=183.391 E(VDW )=1145.517 E(ELEC)=-16959.233 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=54.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.463 E(kin)=23.324 temperature=1.836 | | Etotal =23.133 grad(E)=0.241 E(BOND)=30.505 E(ANGL)=20.307 | | E(DIHE)=2.718 E(IMPR)=11.833 E(VDW )=31.379 E(ELEC)=36.771 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=4.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8267.088 E(kin)=3510.026 temperature=276.355 | | Etotal =-11777.114 grad(E)=25.660 E(BOND)=1312.011 E(ANGL)=899.759 | | E(DIHE)=1480.936 E(IMPR)=189.794 E(VDW )=1112.985 E(ELEC)=-16826.774 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=51.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.256 E(kin)=32.769 temperature=2.580 | | Etotal =110.892 grad(E)=0.347 E(BOND)=27.021 E(ANGL)=23.029 | | E(DIHE)=5.246 E(IMPR)=13.900 E(VDW )=35.287 E(ELEC)=108.284 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.00542 0.00149 0.00592 ang. mom. [amu A/ps] : -74728.31695-228361.35819 116013.27617 kin. ener. [Kcal/mol] : 0.01697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-8660.479 E(kin)=3171.684 temperature=249.717 | | Etotal =-11832.163 grad(E)=25.364 E(BOND)=1247.258 E(ANGL)=944.145 | | E(DIHE)=1480.246 E(IMPR)=251.604 E(VDW )=1123.137 E(ELEC)=-16932.335 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=51.887 | | 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 505522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9080.017 E(kin)=3183.741 temperature=250.666 | | Etotal =-12263.758 grad(E)=24.277 E(BOND)=1262.876 E(ANGL)=859.887 | | E(DIHE)=1490.502 E(IMPR)=189.371 E(VDW )=1202.759 E(ELEC)=-17313.285 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=43.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8880.202 E(kin)=3226.537 temperature=254.035 | | Etotal =-12106.739 grad(E)=24.604 E(BOND)=1251.552 E(ANGL)=859.496 | | E(DIHE)=1486.988 E(IMPR)=189.955 E(VDW )=1177.721 E(ELEC)=-17129.524 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=54.625 | | 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)=127.574 E(kin)=19.050 temperature=1.500 | | Etotal =122.112 grad(E)=0.273 E(BOND)=25.093 E(ANGL)=23.267 | | E(DIHE)=3.032 E(IMPR)=15.412 E(VDW )=18.253 E(ELEC)=109.327 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=8.700 | | 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 506462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9161.714 E(kin)=3189.056 temperature=251.084 | | Etotal =-12350.771 grad(E)=24.272 E(BOND)=1222.841 E(ANGL)=815.168 | | E(DIHE)=1487.125 E(IMPR)=185.044 E(VDW )=1278.205 E(ELEC)=-17397.105 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=57.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9153.788 E(kin)=3185.780 temperature=250.827 | | Etotal =-12339.568 grad(E)=24.092 E(BOND)=1225.103 E(ANGL)=825.642 | | E(DIHE)=1491.464 E(IMPR)=176.455 E(VDW )=1217.279 E(ELEC)=-17330.006 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=52.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.929 E(kin)=24.728 temperature=1.947 | | Etotal =30.350 grad(E)=0.192 E(BOND)=22.435 E(ANGL)=16.092 | | E(DIHE)=4.366 E(IMPR)=7.811 E(VDW )=28.439 E(ELEC)=27.264 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9016.995 E(kin)=3206.159 temperature=252.431 | | Etotal =-12223.154 grad(E)=24.348 E(BOND)=1238.327 E(ANGL)=842.569 | | E(DIHE)=1489.226 E(IMPR)=183.205 E(VDW )=1197.500 E(ELEC)=-17229.765 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=53.667 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.505 E(kin)=30.041 temperature=2.365 | | Etotal =146.522 grad(E)=0.348 E(BOND)=27.228 E(ANGL)=26.205 | | E(DIHE)=4.374 E(IMPR)=13.959 E(VDW )=31.019 E(ELEC)=128.048 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=7.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9195.081 E(kin)=3177.388 temperature=250.166 | | Etotal =-12372.469 grad(E)=24.209 E(BOND)=1198.434 E(ANGL)=819.521 | | E(DIHE)=1489.634 E(IMPR)=175.620 E(VDW )=1198.130 E(ELEC)=-17306.547 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=50.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9193.708 E(kin)=3179.389 temperature=250.323 | | Etotal =-12373.097 grad(E)=23.988 E(BOND)=1221.017 E(ANGL)=804.160 | | E(DIHE)=1490.295 E(IMPR)=185.794 E(VDW )=1217.904 E(ELEC)=-17345.981 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=52.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.822 E(kin)=21.180 temperature=1.668 | | Etotal =20.637 grad(E)=0.239 E(BOND)=25.423 E(ANGL)=21.835 | | E(DIHE)=4.035 E(IMPR)=9.659 E(VDW )=27.952 E(ELEC)=38.069 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=7.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9075.899 E(kin)=3197.235 temperature=251.728 | | Etotal =-12273.135 grad(E)=24.228 E(BOND)=1232.557 E(ANGL)=829.766 | | E(DIHE)=1489.583 E(IMPR)=184.068 E(VDW )=1204.301 E(ELEC)=-17268.504 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=53.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.849 E(kin)=30.173 temperature=2.376 | | Etotal =139.465 grad(E)=0.359 E(BOND)=27.862 E(ANGL)=30.733 | | E(DIHE)=4.294 E(IMPR)=12.747 E(VDW )=31.534 E(ELEC)=120.063 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9216.537 E(kin)=3182.890 temperature=250.599 | | Etotal =-12399.427 grad(E)=23.688 E(BOND)=1191.173 E(ANGL)=808.991 | | E(DIHE)=1487.645 E(IMPR)=203.512 E(VDW )=1193.378 E(ELEC)=-17331.237 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=46.610 | | 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)=-9174.966 E(kin)=3177.658 temperature=250.187 | | Etotal =-12352.623 grad(E)=24.010 E(BOND)=1222.255 E(ANGL)=829.814 | | E(DIHE)=1485.710 E(IMPR)=178.691 E(VDW )=1192.045 E(ELEC)=-17319.229 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=54.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.389 E(kin)=33.253 temperature=2.618 | | Etotal =42.277 grad(E)=0.363 E(BOND)=34.100 E(ANGL)=20.743 | | E(DIHE)=5.342 E(IMPR)=13.064 E(VDW )=12.585 E(ELEC)=31.930 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9100.666 E(kin)=3192.341 temperature=251.343 | | Etotal =-12293.007 grad(E)=24.174 E(BOND)=1229.982 E(ANGL)=829.778 | | E(DIHE)=1488.614 E(IMPR)=182.724 E(VDW )=1201.237 E(ELEC)=-17281.185 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=53.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.658 E(kin)=32.111 temperature=2.528 | | Etotal =127.356 grad(E)=0.372 E(BOND)=29.880 E(ANGL)=28.565 | | E(DIHE)=4.876 E(IMPR)=13.036 E(VDW )=28.523 E(ELEC)=107.465 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=6.623 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.00023 0.00915 0.05271 ang. mom. [amu A/ps] : 65589.21765 92753.42096 299844.88241 kin. ener. [Kcal/mol] : 0.72869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-9506.335 E(kin)=2816.594 temperature=221.759 | | Etotal =-12322.929 grad(E)=24.128 E(BOND)=1177.508 E(ANGL)=833.405 | | E(DIHE)=1487.645 E(IMPR)=269.261 E(VDW )=1193.378 E(ELEC)=-17331.237 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=46.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9849.507 E(kin)=2917.717 temperature=229.721 | | Etotal =-12767.224 grad(E)=22.842 E(BOND)=1116.733 E(ANGL)=734.029 | | E(DIHE)=1491.066 E(IMPR)=177.893 E(VDW )=1157.014 E(ELEC)=-17505.300 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=56.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9703.911 E(kin)=2901.730 temperature=228.462 | | Etotal =-12605.641 grad(E)=23.315 E(BOND)=1169.523 E(ANGL)=785.691 | | E(DIHE)=1486.435 E(IMPR)=183.278 E(VDW )=1170.241 E(ELEC)=-17457.625 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=53.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.627 E(kin)=29.004 temperature=2.284 | | Etotal =95.897 grad(E)=0.328 E(BOND)=29.794 E(ANGL)=22.989 | | E(DIHE)=3.485 E(IMPR)=22.318 E(VDW )=7.608 E(ELEC)=61.751 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=2.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9870.150 E(kin)=2855.054 temperature=224.787 | | Etotal =-12725.204 grad(E)=22.870 E(BOND)=1166.375 E(ANGL)=733.787 | | E(DIHE)=1480.536 E(IMPR)=166.083 E(VDW )=1319.345 E(ELEC)=-17645.754 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=52.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9851.983 E(kin)=2858.580 temperature=225.065 | | Etotal =-12710.563 grad(E)=23.028 E(BOND)=1153.024 E(ANGL)=741.320 | | E(DIHE)=1486.704 E(IMPR)=172.924 E(VDW )=1233.082 E(ELEC)=-17553.096 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=53.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.945 E(kin)=20.820 temperature=1.639 | | Etotal =23.721 grad(E)=0.216 E(BOND)=23.557 E(ANGL)=19.135 | | E(DIHE)=4.275 E(IMPR)=5.634 E(VDW )=41.930 E(ELEC)=42.007 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=4.120 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9777.947 E(kin)=2880.155 temperature=226.764 | | Etotal =-12658.102 grad(E)=23.172 E(BOND)=1161.273 E(ANGL)=763.506 | | E(DIHE)=1486.569 E(IMPR)=178.101 E(VDW )=1201.662 E(ELEC)=-17505.361 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=53.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.064 E(kin)=33.209 temperature=2.615 | | Etotal =87.359 grad(E)=0.313 E(BOND)=28.096 E(ANGL)=30.652 | | E(DIHE)=3.902 E(IMPR)=17.080 E(VDW )=43.534 E(ELEC)=71.187 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9953.298 E(kin)=2846.833 temperature=224.140 | | Etotal =-12800.132 grad(E)=22.769 E(BOND)=1157.772 E(ANGL)=732.267 | | E(DIHE)=1474.171 E(IMPR)=177.513 E(VDW )=1259.416 E(ELEC)=-17651.474 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=48.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9925.274 E(kin)=2867.998 temperature=225.807 | | Etotal =-12793.272 grad(E)=22.833 E(BOND)=1158.500 E(ANGL)=742.985 | | E(DIHE)=1480.195 E(IMPR)=168.198 E(VDW )=1269.252 E(ELEC)=-17664.641 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=50.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.547 E(kin)=19.965 temperature=1.572 | | Etotal =31.191 grad(E)=0.202 E(BOND)=24.606 E(ANGL)=20.402 | | E(DIHE)=3.376 E(IMPR)=6.984 E(VDW )=23.453 E(ELEC)=25.077 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9827.056 E(kin)=2876.103 temperature=226.445 | | Etotal =-12703.159 grad(E)=23.059 E(BOND)=1160.349 E(ANGL)=756.666 | | E(DIHE)=1484.445 E(IMPR)=174.800 E(VDW )=1224.192 E(ELEC)=-17558.454 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=52.767 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.867 E(kin)=30.016 temperature=2.363 | | Etotal =97.326 grad(E)=0.323 E(BOND)=27.015 E(ANGL)=29.303 | | E(DIHE)=4.794 E(IMPR)=15.249 E(VDW )=49.619 E(ELEC)=96.051 | | E(HARM)=0.000 E(CDIH)=1.340 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 | ------------------------------------------------------------------------------- NBONDS: found 512895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9962.065 E(kin)=2870.873 temperature=226.033 | | Etotal =-12832.938 grad(E)=22.692 E(BOND)=1153.737 E(ANGL)=731.881 | | E(DIHE)=1487.588 E(IMPR)=146.298 E(VDW )=1299.493 E(ELEC)=-17720.057 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=63.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9944.236 E(kin)=2859.541 temperature=225.141 | | Etotal =-12803.777 grad(E)=22.784 E(BOND)=1152.810 E(ANGL)=738.949 | | E(DIHE)=1482.789 E(IMPR)=169.429 E(VDW )=1266.452 E(ELEC)=-17673.887 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=57.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.246 E(kin)=17.876 temperature=1.407 | | Etotal =20.551 grad(E)=0.186 E(BOND)=18.869 E(ANGL)=16.252 | | E(DIHE)=3.257 E(IMPR)=7.506 E(VDW )=7.977 E(ELEC)=28.460 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=6.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9856.351 E(kin)=2871.962 temperature=226.119 | | Etotal =-12728.313 grad(E)=22.990 E(BOND)=1158.464 E(ANGL)=752.236 | | E(DIHE)=1484.031 E(IMPR)=173.457 E(VDW )=1234.757 E(ELEC)=-17587.313 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=53.910 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.483 E(kin)=28.408 temperature=2.237 | | Etotal =95.436 grad(E)=0.318 E(BOND)=25.436 E(ANGL)=27.729 | | E(DIHE)=4.517 E(IMPR)=13.925 E(VDW )=46.875 E(ELEC)=98.083 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.02066 0.00056 0.01455 ang. mom. [amu A/ps] : 27672.24302 17072.98168 -66721.06586 kin. ener. [Kcal/mol] : 0.16264 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-10257.663 E(kin)=2554.669 temperature=201.137 | | Etotal =-12812.332 grad(E)=22.781 E(BOND)=1140.491 E(ANGL)=754.375 | | E(DIHE)=1487.588 E(IMPR)=157.655 E(VDW )=1299.493 E(ELEC)=-17720.057 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=63.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10529.605 E(kin)=2588.681 temperature=203.815 | | Etotal =-13118.286 grad(E)=21.900 E(BOND)=1127.977 E(ANGL)=667.878 | | E(DIHE)=1469.592 E(IMPR)=154.102 E(VDW )=1363.685 E(ELEC)=-17959.437 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=55.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10409.923 E(kin)=2574.486 temperature=202.697 | | Etotal =-12984.408 grad(E)=22.294 E(BOND)=1127.623 E(ANGL)=698.123 | | E(DIHE)=1474.493 E(IMPR)=158.122 E(VDW )=1283.547 E(ELEC)=-17783.349 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=55.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.584 E(kin)=17.558 temperature=1.382 | | Etotal =74.858 grad(E)=0.222 E(BOND)=22.316 E(ANGL)=20.418 | | E(DIHE)=3.590 E(IMPR)=7.334 E(VDW )=32.442 E(ELEC)=71.531 | | E(HARM)=0.000 E(CDIH)=0.976 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 | ------------------------------------------------------------------------------- NBONDS: found 515724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10618.961 E(kin)=2535.869 temperature=199.657 | | Etotal =-13154.830 grad(E)=22.096 E(BOND)=1138.815 E(ANGL)=685.254 | | E(DIHE)=1478.811 E(IMPR)=145.228 E(VDW )=1415.739 E(ELEC)=-18068.752 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=47.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10599.992 E(kin)=2550.127 temperature=200.779 | | Etotal =-13150.119 grad(E)=21.902 E(BOND)=1107.594 E(ANGL)=676.203 | | E(DIHE)=1476.167 E(IMPR)=152.641 E(VDW )=1372.976 E(ELEC)=-17990.238 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=52.786 | | 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)=23.561 E(kin)=14.638 temperature=1.153 | | Etotal =17.833 grad(E)=0.165 E(BOND)=20.904 E(ANGL)=17.041 | | E(DIHE)=4.507 E(IMPR)=6.865 E(VDW )=24.199 E(ELEC)=38.459 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10504.957 E(kin)=2562.306 temperature=201.738 | | Etotal =-13067.264 grad(E)=22.098 E(BOND)=1117.608 E(ANGL)=687.163 | | E(DIHE)=1475.330 E(IMPR)=155.382 E(VDW )=1328.262 E(ELEC)=-17886.794 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=54.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.696 E(kin)=20.239 temperature=1.593 | | Etotal =99.126 grad(E)=0.276 E(BOND)=23.828 E(ANGL)=21.766 | | E(DIHE)=4.160 E(IMPR)=7.614 E(VDW )=53.089 E(ELEC)=118.316 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10696.131 E(kin)=2563.635 temperature=201.843 | | Etotal =-13259.766 grad(E)=21.624 E(BOND)=1115.947 E(ANGL)=638.866 | | E(DIHE)=1472.603 E(IMPR)=154.785 E(VDW )=1380.001 E(ELEC)=-18084.662 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=60.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10663.051 E(kin)=2550.096 temperature=200.777 | | Etotal =-13213.147 grad(E)=21.757 E(BOND)=1106.968 E(ANGL)=668.779 | | E(DIHE)=1474.288 E(IMPR)=155.810 E(VDW )=1408.161 E(ELEC)=-18083.844 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=54.359 | | 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)=18.324 E(kin)=16.268 temperature=1.281 | | Etotal =22.500 grad(E)=0.211 E(BOND)=25.989 E(ANGL)=17.558 | | E(DIHE)=3.689 E(IMPR)=8.539 E(VDW )=16.721 E(ELEC)=22.033 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10557.655 E(kin)=2558.236 temperature=201.418 | | Etotal =-13115.892 grad(E)=21.984 E(BOND)=1114.062 E(ANGL)=681.035 | | E(DIHE)=1474.983 E(IMPR)=155.525 E(VDW )=1354.895 E(ELEC)=-17952.477 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=54.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.251 E(kin)=19.860 temperature=1.564 | | Etotal =106.999 grad(E)=0.303 E(BOND)=25.076 E(ANGL)=22.219 | | E(DIHE)=4.039 E(IMPR)=7.937 E(VDW )=58.231 E(ELEC)=134.621 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=5.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10718.788 E(kin)=2528.357 temperature=199.065 | | Etotal =-13247.145 grad(E)=21.789 E(BOND)=1097.023 E(ANGL)=657.143 | | E(DIHE)=1486.526 E(IMPR)=173.712 E(VDW )=1296.910 E(ELEC)=-18006.944 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=47.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10722.934 E(kin)=2542.023 temperature=200.141 | | Etotal =-13264.957 grad(E)=21.703 E(BOND)=1090.602 E(ANGL)=672.873 | | E(DIHE)=1478.516 E(IMPR)=155.808 E(VDW )=1330.878 E(ELEC)=-18050.218 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=54.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.801 E(kin)=19.878 temperature=1.565 | | Etotal =24.655 grad(E)=0.152 E(BOND)=22.935 E(ANGL)=11.263 | | E(DIHE)=4.978 E(IMPR)=10.838 E(VDW )=31.693 E(ELEC)=29.956 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=4.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10598.975 E(kin)=2554.183 temperature=201.099 | | Etotal =-13153.158 grad(E)=21.914 E(BOND)=1108.197 E(ANGL)=678.994 | | E(DIHE)=1475.866 E(IMPR)=155.596 E(VDW )=1348.890 E(ELEC)=-17976.912 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=54.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.291 E(kin)=21.069 temperature=1.659 | | Etotal =113.600 grad(E)=0.299 E(BOND)=26.576 E(ANGL)=20.359 | | E(DIHE)=4.558 E(IMPR)=8.754 E(VDW )=53.874 E(ELEC)=124.931 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=5.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.00200 0.00518 -0.00324 ang. mom. [amu A/ps] : -4344.54398 66266.21534 128280.45814 kin. ener. [Kcal/mol] : 0.01054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-11028.649 E(kin)=2205.237 temperature=173.625 | | Etotal =-13233.886 grad(E)=21.828 E(BOND)=1085.293 E(ANGL)=678.207 | | E(DIHE)=1486.526 E(IMPR)=177.638 E(VDW )=1296.910 E(ELEC)=-18006.944 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=47.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11378.343 E(kin)=2256.709 temperature=177.678 | | Etotal =-13635.052 grad(E)=20.489 E(BOND)=1058.083 E(ANGL)=601.748 | | E(DIHE)=1476.658 E(IMPR)=144.713 E(VDW )=1312.501 E(ELEC)=-18290.132 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=60.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11211.500 E(kin)=2266.486 temperature=178.448 | | Etotal =-13477.985 grad(E)=20.965 E(BOND)=1046.745 E(ANGL)=636.355 | | E(DIHE)=1483.207 E(IMPR)=153.569 E(VDW )=1273.177 E(ELEC)=-18129.789 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=57.028 | | 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)=108.629 E(kin)=19.848 temperature=1.563 | | Etotal =106.118 grad(E)=0.366 E(BOND)=20.853 E(ANGL)=17.899 | | E(DIHE)=4.230 E(IMPR)=8.593 E(VDW )=24.443 E(ELEC)=91.177 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=4.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11447.489 E(kin)=2233.112 temperature=175.820 | | Etotal =-13680.601 grad(E)=20.002 E(BOND)=1071.617 E(ANGL)=610.901 | | E(DIHE)=1479.210 E(IMPR)=130.463 E(VDW )=1494.986 E(ELEC)=-18517.287 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=48.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11428.777 E(kin)=2229.873 temperature=175.565 | | Etotal =-13658.650 grad(E)=20.466 E(BOND)=1041.280 E(ANGL)=613.771 | | E(DIHE)=1475.503 E(IMPR)=147.598 E(VDW )=1449.123 E(ELEC)=-18441.546 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=54.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.867 E(kin)=17.594 temperature=1.385 | | Etotal =19.486 grad(E)=0.266 E(BOND)=19.071 E(ANGL)=12.219 | | E(DIHE)=2.920 E(IMPR)=7.231 E(VDW )=69.529 E(ELEC)=71.766 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=5.918 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11320.138 E(kin)=2248.179 temperature=177.006 | | Etotal =-13568.318 grad(E)=20.716 E(BOND)=1044.013 E(ANGL)=625.063 | | E(DIHE)=1479.355 E(IMPR)=150.583 E(VDW )=1361.150 E(ELEC)=-18285.667 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=55.565 | | 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)=133.584 E(kin)=26.208 temperature=2.063 | | Etotal =118.238 grad(E)=0.405 E(BOND)=20.168 E(ANGL)=19.035 | | E(DIHE)=5.296 E(IMPR)=8.484 E(VDW )=102.251 E(ELEC)=176.153 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11470.688 E(kin)=2250.026 temperature=177.152 | | Etotal =-13720.714 grad(E)=20.062 E(BOND)=1022.091 E(ANGL)=605.931 | | E(DIHE)=1474.097 E(IMPR)=128.497 E(VDW )=1489.603 E(ELEC)=-18502.122 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=58.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11462.187 E(kin)=2226.223 temperature=175.278 | | Etotal =-13688.410 grad(E)=20.341 E(BOND)=1033.692 E(ANGL)=605.490 | | E(DIHE)=1476.961 E(IMPR)=140.781 E(VDW )=1452.869 E(ELEC)=-18456.301 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=56.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.332 E(kin)=16.925 temperature=1.333 | | Etotal =18.540 grad(E)=0.225 E(BOND)=14.369 E(ANGL)=14.949 | | E(DIHE)=2.842 E(IMPR)=7.556 E(VDW )=28.374 E(ELEC)=30.929 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11367.488 E(kin)=2240.861 temperature=176.430 | | Etotal =-13608.348 grad(E)=20.591 E(BOND)=1040.572 E(ANGL)=618.539 | | E(DIHE)=1478.557 E(IMPR)=147.316 E(VDW )=1391.723 E(ELEC)=-18342.545 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=55.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.125 E(kin)=25.701 temperature=2.024 | | Etotal =112.426 grad(E)=0.397 E(BOND)=19.070 E(ANGL)=20.030 | | E(DIHE)=4.761 E(IMPR)=9.400 E(VDW )=95.435 E(ELEC)=165.758 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=5.387 | | 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 521830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11467.285 E(kin)=2217.699 temperature=174.606 | | Etotal =-13684.984 grad(E)=20.425 E(BOND)=1018.714 E(ANGL)=632.349 | | E(DIHE)=1478.584 E(IMPR)=148.492 E(VDW )=1404.293 E(ELEC)=-18424.040 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=54.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11470.427 E(kin)=2221.920 temperature=174.939 | | Etotal =-13692.347 grad(E)=20.318 E(BOND)=1035.297 E(ANGL)=609.026 | | E(DIHE)=1475.858 E(IMPR)=139.125 E(VDW )=1425.209 E(ELEC)=-18433.038 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=54.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.036 E(kin)=15.020 temperature=1.183 | | Etotal =15.850 grad(E)=0.254 E(BOND)=20.761 E(ANGL)=14.846 | | E(DIHE)=2.797 E(IMPR)=5.696 E(VDW )=26.201 E(ELEC)=27.632 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11393.223 E(kin)=2236.125 temperature=176.057 | | Etotal =-13629.348 grad(E)=20.523 E(BOND)=1039.254 E(ANGL)=616.161 | | E(DIHE)=1477.882 E(IMPR)=145.268 E(VDW )=1400.095 E(ELEC)=-18365.168 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=55.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.595 E(kin)=24.881 temperature=1.959 | | Etotal =104.238 grad(E)=0.385 E(BOND)=19.639 E(ANGL)=19.312 | | E(DIHE)=4.508 E(IMPR)=9.326 E(VDW )=84.928 E(ELEC)=149.443 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.112 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.01593 0.00046 0.00281 ang. mom. [amu A/ps] : 48923.08054 -79605.64831 27837.58865 kin. ener. [Kcal/mol] : 0.06666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-11766.935 E(kin)=1898.781 temperature=149.497 | | Etotal =-13665.716 grad(E)=20.529 E(BOND)=1012.917 E(ANGL)=653.279 | | E(DIHE)=1478.584 E(IMPR)=152.626 E(VDW )=1404.293 E(ELEC)=-18424.040 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=54.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12105.252 E(kin)=1931.522 temperature=152.075 | | Etotal =-14036.773 grad(E)=19.024 E(BOND)=952.205 E(ANGL)=569.414 | | E(DIHE)=1472.901 E(IMPR)=131.779 E(VDW )=1439.790 E(ELEC)=-18661.345 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=57.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11979.578 E(kin)=1946.988 temperature=153.293 | | Etotal =-13926.567 grad(E)=19.391 E(BOND)=980.009 E(ANGL)=577.716 | | E(DIHE)=1480.803 E(IMPR)=139.886 E(VDW )=1394.836 E(ELEC)=-18557.374 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=56.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.974 E(kin)=28.676 temperature=2.258 | | Etotal =98.396 grad(E)=0.361 E(BOND)=28.013 E(ANGL)=21.256 | | E(DIHE)=3.001 E(IMPR)=5.800 E(VDW )=28.355 E(ELEC)=90.883 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12208.514 E(kin)=1920.845 temperature=151.234 | | Etotal =-14129.359 grad(E)=18.520 E(BOND)=982.425 E(ANGL)=556.643 | | E(DIHE)=1467.208 E(IMPR)=121.999 E(VDW )=1580.840 E(ELEC)=-18885.600 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=45.994 | | 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)=-12161.611 E(kin)=1917.093 temperature=150.939 | | Etotal =-14078.705 grad(E)=18.959 E(BOND)=969.028 E(ANGL)=551.504 | | E(DIHE)=1473.432 E(IMPR)=131.724 E(VDW )=1508.681 E(ELEC)=-18771.709 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=57.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.630 E(kin)=16.777 temperature=1.321 | | Etotal =33.765 grad(E)=0.295 E(BOND)=18.490 E(ANGL)=12.680 | | E(DIHE)=4.089 E(IMPR)=4.497 E(VDW )=35.871 E(ELEC)=65.368 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12070.595 E(kin)=1932.041 temperature=152.116 | | Etotal =-14002.636 grad(E)=19.175 E(BOND)=974.519 E(ANGL)=564.610 | | E(DIHE)=1477.117 E(IMPR)=135.805 E(VDW )=1451.759 E(ELEC)=-18664.542 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=56.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.023 E(kin)=27.845 temperature=2.192 | | Etotal =105.818 grad(E)=0.394 E(BOND)=24.361 E(ANGL)=21.865 | | E(DIHE)=5.142 E(IMPR)=6.602 E(VDW )=65.464 E(ELEC)=133.234 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12219.132 E(kin)=1928.131 temperature=151.808 | | Etotal =-14147.263 grad(E)=18.642 E(BOND)=959.486 E(ANGL)=541.437 | | E(DIHE)=1481.727 E(IMPR)=132.752 E(VDW )=1555.293 E(ELEC)=-18874.160 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=54.561 | | 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)=-12216.461 E(kin)=1907.009 temperature=150.145 | | Etotal =-14123.470 grad(E)=18.820 E(BOND)=973.196 E(ANGL)=553.571 | | E(DIHE)=1474.671 E(IMPR)=131.356 E(VDW )=1562.148 E(ELEC)=-18873.596 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=54.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.377 E(kin)=14.158 temperature=1.115 | | Etotal =15.214 grad(E)=0.191 E(BOND)=16.524 E(ANGL)=10.837 | | E(DIHE)=3.202 E(IMPR)=7.411 E(VDW )=13.200 E(ELEC)=19.741 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12119.217 E(kin)=1923.697 temperature=151.459 | | Etotal =-14042.914 grad(E)=19.057 E(BOND)=974.078 E(ANGL)=560.931 | | E(DIHE)=1476.302 E(IMPR)=134.322 E(VDW )=1488.555 E(ELEC)=-18734.226 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=55.905 | | 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)=121.804 E(kin)=26.887 temperature=2.117 | | Etotal =103.859 grad(E)=0.379 E(BOND)=22.069 E(ANGL)=19.620 | | E(DIHE)=4.730 E(IMPR)=7.195 E(VDW )=74.987 E(ELEC)=147.228 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=5.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12229.132 E(kin)=1907.685 temperature=150.198 | | Etotal =-14136.818 grad(E)=18.922 E(BOND)=954.164 E(ANGL)=561.414 | | E(DIHE)=1473.173 E(IMPR)=131.139 E(VDW )=1480.892 E(ELEC)=-18793.007 | | E(HARM)=0.000 E(CDIH)=0.362 E(NCS )=0.000 E(NOE )=55.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12209.898 E(kin)=1906.267 temperature=150.086 | | Etotal =-14116.166 grad(E)=18.862 E(BOND)=965.620 E(ANGL)=552.724 | | E(DIHE)=1479.560 E(IMPR)=134.297 E(VDW )=1517.479 E(ELEC)=-18821.283 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=53.941 | | 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)=10.984 E(kin)=13.590 temperature=1.070 | | Etotal =17.616 grad(E)=0.165 E(BOND)=18.377 E(ANGL)=11.532 | | E(DIHE)=4.852 E(IMPR)=8.373 E(VDW )=18.369 E(ELEC)=20.620 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12141.887 E(kin)=1919.340 temperature=151.116 | | Etotal =-14061.227 grad(E)=19.008 E(BOND)=971.963 E(ANGL)=558.879 | | E(DIHE)=1477.116 E(IMPR)=134.316 E(VDW )=1495.786 E(ELEC)=-18755.990 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=55.414 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.690 E(kin)=25.403 temperature=2.000 | | Etotal =95.780 grad(E)=0.349 E(BOND)=21.520 E(ANGL)=18.291 | | E(DIHE)=4.966 E(IMPR)=7.507 E(VDW )=66.772 E(ELEC)=133.358 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.00560 -0.00365 0.02385 ang. mom. [amu A/ps] : 55553.09750 161774.34717 13609.67853 kin. ener. [Kcal/mol] : 0.15621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-12545.909 E(kin)=1569.381 temperature=123.562 | | Etotal =-14115.290 grad(E)=19.053 E(BOND)=954.164 E(ANGL)=580.950 | | E(DIHE)=1473.173 E(IMPR)=133.130 E(VDW )=1480.892 E(ELEC)=-18793.007 | | E(HARM)=0.000 E(CDIH)=0.362 E(NCS )=0.000 E(NOE )=55.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12851.051 E(kin)=1609.750 temperature=126.741 | | Etotal =-14460.800 grad(E)=17.594 E(BOND)=908.762 E(ANGL)=511.423 | | E(DIHE)=1479.056 E(IMPR)=133.029 E(VDW )=1507.456 E(ELEC)=-19061.213 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=59.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12725.891 E(kin)=1625.612 temperature=127.990 | | Etotal =-14351.502 grad(E)=17.949 E(BOND)=914.248 E(ANGL)=524.855 | | E(DIHE)=1479.504 E(IMPR)=129.675 E(VDW )=1475.448 E(ELEC)=-18933.642 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=56.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.860 E(kin)=21.511 temperature=1.694 | | Etotal =85.729 grad(E)=0.346 E(BOND)=19.734 E(ANGL)=19.079 | | E(DIHE)=3.951 E(IMPR)=5.901 E(VDW )=11.420 E(ELEC)=67.467 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12964.672 E(kin)=1589.509 temperature=125.147 | | Etotal =-14554.180 grad(E)=17.126 E(BOND)=915.477 E(ANGL)=491.937 | | E(DIHE)=1472.328 E(IMPR)=128.871 E(VDW )=1629.536 E(ELEC)=-19243.828 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=50.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12917.531 E(kin)=1600.651 temperature=126.024 | | Etotal =-14518.182 grad(E)=17.440 E(BOND)=903.129 E(ANGL)=498.115 | | E(DIHE)=1477.815 E(IMPR)=127.275 E(VDW )=1579.842 E(ELEC)=-19161.561 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=56.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.291 E(kin)=13.167 temperature=1.037 | | Etotal =33.922 grad(E)=0.209 E(BOND)=14.464 E(ANGL)=9.599 | | E(DIHE)=1.843 E(IMPR)=5.187 E(VDW )=27.344 E(ELEC)=47.327 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12821.711 E(kin)=1613.131 temperature=127.007 | | Etotal =-14434.842 grad(E)=17.694 E(BOND)=908.689 E(ANGL)=511.485 | | E(DIHE)=1478.659 E(IMPR)=128.475 E(VDW )=1527.645 E(ELEC)=-19047.601 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=56.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.995 E(kin)=21.767 temperature=1.714 | | Etotal =105.810 grad(E)=0.383 E(BOND)=18.172 E(ANGL)=20.170 | | E(DIHE)=3.197 E(IMPR)=5.683 E(VDW )=56.246 E(ELEC)=127.995 | | E(HARM)=0.000 E(CDIH)=0.673 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 | ------------------------------------------------------------------------------- NBONDS: found 529670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12980.513 E(kin)=1589.897 temperature=125.178 | | Etotal =-14570.410 grad(E)=17.140 E(BOND)=880.104 E(ANGL)=505.979 | | E(DIHE)=1472.682 E(IMPR)=131.794 E(VDW )=1619.112 E(ELEC)=-19238.943 | | E(HARM)=0.000 E(CDIH)=0.219 E(NCS )=0.000 E(NOE )=58.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12972.670 E(kin)=1589.759 temperature=125.167 | | Etotal =-14562.429 grad(E)=17.287 E(BOND)=896.536 E(ANGL)=498.015 | | E(DIHE)=1472.989 E(IMPR)=122.998 E(VDW )=1618.932 E(ELEC)=-19230.743 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=57.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.799 E(kin)=10.861 temperature=0.855 | | Etotal =11.441 grad(E)=0.185 E(BOND)=14.021 E(ANGL)=8.679 | | E(DIHE)=2.130 E(IMPR)=4.951 E(VDW )=7.831 E(ELEC)=16.563 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12872.031 E(kin)=1605.341 temperature=126.394 | | Etotal =-14477.371 grad(E)=17.558 E(BOND)=904.638 E(ANGL)=506.995 | | E(DIHE)=1476.769 E(IMPR)=126.649 E(VDW )=1558.074 E(ELEC)=-19108.649 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=56.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.124 E(kin)=21.831 temperature=1.719 | | Etotal =105.474 grad(E)=0.382 E(BOND)=17.847 E(ANGL)=18.348 | | E(DIHE)=3.933 E(IMPR)=6.031 E(VDW )=63.098 E(ELEC)=135.892 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=3.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 531150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12977.813 E(kin)=1572.228 temperature=123.786 | | Etotal =-14550.041 grad(E)=17.579 E(BOND)=884.611 E(ANGL)=509.546 | | E(DIHE)=1477.805 E(IMPR)=138.317 E(VDW )=1642.100 E(ELEC)=-19260.572 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=56.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12976.342 E(kin)=1587.381 temperature=124.979 | | Etotal =-14563.723 grad(E)=17.265 E(BOND)=895.425 E(ANGL)=500.824 | | E(DIHE)=1475.986 E(IMPR)=127.501 E(VDW )=1622.852 E(ELEC)=-19243.630 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=56.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.816 E(kin)=11.584 temperature=0.912 | | Etotal =12.017 grad(E)=0.200 E(BOND)=10.883 E(ANGL)=11.150 | | E(DIHE)=2.645 E(IMPR)=5.432 E(VDW )=11.850 E(ELEC)=15.491 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=1.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12898.108 E(kin)=1600.851 temperature=126.040 | | Etotal =-14498.959 grad(E)=17.485 E(BOND)=902.335 E(ANGL)=505.452 | | E(DIHE)=1476.574 E(IMPR)=126.862 E(VDW )=1574.268 E(ELEC)=-19142.394 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=56.656 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.224 E(kin)=21.248 temperature=1.673 | | Etotal =98.883 grad(E)=0.368 E(BOND)=16.864 E(ANGL)=17.050 | | E(DIHE)=3.670 E(IMPR)=5.898 E(VDW )=61.708 E(ELEC)=131.629 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=3.164 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.00939 -0.00259 0.00993 ang. mom. [amu A/ps] : 46949.30137 -20124.88841 95521.03177 kin. ener. [Kcal/mol] : 0.04924 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-13260.759 E(kin)=1273.710 temperature=100.283 | | Etotal =-14534.469 grad(E)=17.660 E(BOND)=884.611 E(ANGL)=525.118 | | E(DIHE)=1477.805 E(IMPR)=138.317 E(VDW )=1642.100 E(ELEC)=-19260.572 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=56.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13614.425 E(kin)=1291.336 temperature=101.671 | | Etotal =-14905.760 grad(E)=16.084 E(BOND)=837.010 E(ANGL)=446.928 | | E(DIHE)=1473.406 E(IMPR)=120.105 E(VDW )=1699.259 E(ELEC)=-19540.179 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=56.334 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13475.102 E(kin)=1313.698 temperature=103.432 | | Etotal =-14788.800 grad(E)=16.424 E(BOND)=857.929 E(ANGL)=465.188 | | E(DIHE)=1477.167 E(IMPR)=122.476 E(VDW )=1660.883 E(ELEC)=-19427.883 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=54.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.181 E(kin)=21.536 temperature=1.696 | | Etotal =95.644 grad(E)=0.403 E(BOND)=16.818 E(ANGL)=20.350 | | E(DIHE)=2.067 E(IMPR)=7.568 E(VDW )=16.214 E(ELEC)=75.975 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13658.275 E(kin)=1270.358 temperature=100.019 | | Etotal =-14928.633 grad(E)=15.664 E(BOND)=854.608 E(ANGL)=444.125 | | E(DIHE)=1472.054 E(IMPR)=111.161 E(VDW )=1661.848 E(ELEC)=-19525.411 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=51.516 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13645.169 E(kin)=1274.491 temperature=100.345 | | Etotal =-14919.660 grad(E)=15.905 E(BOND)=844.118 E(ANGL)=444.790 | | E(DIHE)=1474.781 E(IMPR)=115.861 E(VDW )=1700.068 E(ELEC)=-19560.414 | | E(HARM)=0.000 E(CDIH)=1.739 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.985 E(kin)=10.350 temperature=0.815 | | Etotal =13.842 grad(E)=0.226 E(BOND)=12.750 E(ANGL)=10.123 | | E(DIHE)=1.578 E(IMPR)=3.871 E(VDW )=14.809 E(ELEC)=22.820 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=3.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13560.136 E(kin)=1294.094 temperature=101.888 | | Etotal =-14854.230 grad(E)=16.164 E(BOND)=851.023 E(ANGL)=454.989 | | E(DIHE)=1475.974 E(IMPR)=119.169 E(VDW )=1680.476 E(ELEC)=-19494.149 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=56.762 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.639 E(kin)=25.880 temperature=2.038 | | Etotal =94.608 grad(E)=0.417 E(BOND)=16.443 E(ANGL)=19.035 | | E(DIHE)=2.192 E(IMPR)=6.861 E(VDW )=24.999 E(ELEC)=86.820 | | E(HARM)=0.000 E(CDIH)=0.661 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 | ------------------------------------------------------------------------------- NBONDS: found 532406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13664.251 E(kin)=1275.698 temperature=100.440 | | Etotal =-14939.949 grad(E)=15.682 E(BOND)=861.248 E(ANGL)=441.413 | | E(DIHE)=1475.174 E(IMPR)=117.309 E(VDW )=1668.916 E(ELEC)=-19567.790 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=62.109 | | 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)=-13657.794 E(kin)=1271.032 temperature=100.072 | | Etotal =-14928.826 grad(E)=15.866 E(BOND)=840.436 E(ANGL)=442.157 | | E(DIHE)=1474.979 E(IMPR)=115.643 E(VDW )=1660.910 E(ELEC)=-19522.019 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=57.363 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.474 E(kin)=8.549 temperature=0.673 | | Etotal =10.285 grad(E)=0.171 E(BOND)=14.770 E(ANGL)=8.083 | | E(DIHE)=1.943 E(IMPR)=5.739 E(VDW )=11.712 E(ELEC)=28.242 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=3.347 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13592.688 E(kin)=1286.407 temperature=101.283 | | Etotal =-14879.095 grad(E)=16.065 E(BOND)=847.494 E(ANGL)=450.712 | | E(DIHE)=1475.642 E(IMPR)=117.994 E(VDW )=1673.954 E(ELEC)=-19503.439 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=56.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.092 E(kin)=24.271 temperature=1.911 | | Etotal =85.082 grad(E)=0.382 E(BOND)=16.670 E(ANGL)=17.318 | | E(DIHE)=2.163 E(IMPR)=6.717 E(VDW )=23.397 E(ELEC)=73.916 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13633.422 E(kin)=1282.824 temperature=101.001 | | Etotal =-14916.246 grad(E)=15.796 E(BOND)=855.641 E(ANGL)=447.779 | | E(DIHE)=1472.798 E(IMPR)=111.824 E(VDW )=1649.264 E(ELEC)=-19510.359 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=56.050 | | 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)=-13646.723 E(kin)=1266.639 temperature=99.726 | | Etotal =-14913.362 grad(E)=15.900 E(BOND)=841.020 E(ANGL)=439.093 | | E(DIHE)=1480.135 E(IMPR)=115.948 E(VDW )=1657.808 E(ELEC)=-19504.833 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=56.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.354 E(kin)=7.201 temperature=0.567 | | Etotal =13.170 grad(E)=0.093 E(BOND)=16.677 E(ANGL)=7.509 | | E(DIHE)=3.337 E(IMPR)=2.471 E(VDW )=18.095 E(ELEC)=37.266 | | E(HARM)=0.000 E(CDIH)=0.555 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)=-13606.197 E(kin)=1281.465 temperature=100.894 | | Etotal =-14887.662 grad(E)=16.023 E(BOND)=845.876 E(ANGL)=447.807 | | E(DIHE)=1476.766 E(IMPR)=117.482 E(VDW )=1669.917 E(ELEC)=-19503.788 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=56.742 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.174 E(kin)=22.979 temperature=1.809 | | Etotal =75.450 grad(E)=0.341 E(BOND)=16.906 E(ANGL)=16.259 | | E(DIHE)=3.175 E(IMPR)=6.013 E(VDW )=23.266 E(ELEC)=66.673 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.00707 0.01338 0.02008 ang. mom. [amu A/ps] : 77018.48482 -24326.53941 87653.49925 kin. ener. [Kcal/mol] : 0.16100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-13946.609 E(kin)=969.638 temperature=76.343 | | Etotal =-14916.246 grad(E)=15.796 E(BOND)=855.641 E(ANGL)=447.779 | | E(DIHE)=1472.798 E(IMPR)=111.824 E(VDW )=1649.264 E(ELEC)=-19510.359 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=56.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14298.715 E(kin)=969.710 temperature=76.348 | | Etotal =-15268.426 grad(E)=13.883 E(BOND)=794.262 E(ANGL)=379.502 | | E(DIHE)=1474.878 E(IMPR)=102.635 E(VDW )=1741.019 E(ELEC)=-19819.103 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=56.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14166.934 E(kin)=995.532 temperature=78.381 | | Etotal =-15162.466 grad(E)=14.231 E(BOND)=783.223 E(ANGL)=389.790 | | E(DIHE)=1476.679 E(IMPR)=103.814 E(VDW )=1688.788 E(ELEC)=-19659.369 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=53.672 | | 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)=109.355 E(kin)=23.750 temperature=1.870 | | Etotal =92.966 grad(E)=0.507 E(BOND)=16.261 E(ANGL)=16.884 | | E(DIHE)=1.461 E(IMPR)=3.824 E(VDW )=30.031 E(ELEC)=100.835 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14367.769 E(kin)=961.425 temperature=75.696 | | Etotal =-15329.195 grad(E)=13.136 E(BOND)=772.417 E(ANGL)=359.639 | | E(DIHE)=1470.221 E(IMPR)=95.647 E(VDW )=1712.735 E(ELEC)=-19793.114 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=52.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14339.717 E(kin)=960.299 temperature=75.607 | | Etotal =-15300.016 grad(E)=13.636 E(BOND)=769.185 E(ANGL)=376.180 | | E(DIHE)=1470.908 E(IMPR)=98.029 E(VDW )=1748.831 E(ELEC)=-19819.813 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=55.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.427 E(kin)=11.590 temperature=0.913 | | Etotal =21.002 grad(E)=0.332 E(BOND)=16.488 E(ANGL)=11.260 | | E(DIHE)=2.050 E(IMPR)=3.672 E(VDW )=24.237 E(ELEC)=25.469 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=2.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14253.325 E(kin)=977.915 temperature=76.994 | | Etotal =-15231.241 grad(E)=13.934 E(BOND)=776.204 E(ANGL)=382.985 | | E(DIHE)=1473.793 E(IMPR)=100.921 E(VDW )=1718.809 E(ELEC)=-19739.591 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=54.542 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.754 E(kin)=25.681 temperature=2.022 | | Etotal =96.291 grad(E)=0.521 E(BOND)=17.816 E(ANGL)=15.882 | | E(DIHE)=3.390 E(IMPR)=4.735 E(VDW )=40.570 E(ELEC)=108.829 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14338.162 E(kin)=966.248 temperature=76.076 | | Etotal =-15304.409 grad(E)=13.413 E(BOND)=764.720 E(ANGL)=369.384 | | E(DIHE)=1473.889 E(IMPR)=101.446 E(VDW )=1753.379 E(ELEC)=-19824.014 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=55.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14357.157 E(kin)=949.274 temperature=74.739 | | Etotal =-15306.432 grad(E)=13.590 E(BOND)=763.904 E(ANGL)=372.960 | | E(DIHE)=1473.891 E(IMPR)=101.609 E(VDW )=1734.974 E(ELEC)=-19809.261 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=54.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.351 E(kin)=9.108 temperature=0.717 | | Etotal =14.846 grad(E)=0.236 E(BOND)=15.672 E(ANGL)=8.135 | | E(DIHE)=2.286 E(IMPR)=3.091 E(VDW )=16.499 E(ELEC)=20.844 | | E(HARM)=0.000 E(CDIH)=0.405 E(NCS )=0.000 E(NOE )=2.711 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14287.936 E(kin)=968.368 temperature=76.243 | | Etotal =-15256.304 grad(E)=13.819 E(BOND)=772.104 E(ANGL)=379.643 | | E(DIHE)=1473.826 E(IMPR)=101.150 E(VDW )=1724.198 E(ELEC)=-19762.814 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=54.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.327 E(kin)=25.488 temperature=2.007 | | Etotal =86.667 grad(E)=0.476 E(BOND)=18.086 E(ANGL)=14.579 | | E(DIHE)=3.067 E(IMPR)=4.270 E(VDW )=35.300 E(ELEC)=95.495 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=3.340 | | 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 534344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14328.785 E(kin)=946.451 temperature=74.517 | | Etotal =-15275.236 grad(E)=13.677 E(BOND)=779.760 E(ANGL)=378.736 | | E(DIHE)=1472.102 E(IMPR)=105.808 E(VDW )=1738.552 E(ELEC)=-19813.733 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=62.923 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14340.315 E(kin)=951.143 temperature=74.886 | | Etotal =-15291.458 grad(E)=13.667 E(BOND)=767.422 E(ANGL)=377.055 | | E(DIHE)=1474.941 E(IMPR)=104.642 E(VDW )=1743.884 E(ELEC)=-19813.133 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=52.576 | | 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)=7.675 E(kin)=8.787 temperature=0.692 | | Etotal =11.921 grad(E)=0.138 E(BOND)=14.745 E(ANGL)=7.182 | | E(DIHE)=2.413 E(IMPR)=3.282 E(VDW )=7.663 E(ELEC)=13.947 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=3.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14301.031 E(kin)=964.062 temperature=75.904 | | Etotal =-15265.093 grad(E)=13.781 E(BOND)=770.933 E(ANGL)=378.996 | | E(DIHE)=1474.105 E(IMPR)=102.023 E(VDW )=1729.119 E(ELEC)=-19775.394 | | E(HARM)=0.000 E(CDIH)=1.130 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.752 E(kin)=23.710 temperature=1.867 | | Etotal =76.815 grad(E)=0.423 E(BOND)=17.430 E(ANGL)=13.174 | | E(DIHE)=2.957 E(IMPR)=4.319 E(VDW )=31.967 E(ELEC)=85.807 | | E(HARM)=0.000 E(CDIH)=0.536 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : -0.00232 0.00895 -0.01098 ang. mom. [amu A/ps] : 27314.19041 69336.05949 54978.01879 kin. ener. [Kcal/mol] : 0.05245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-14631.710 E(kin)=643.526 temperature=50.667 | | Etotal =-15275.236 grad(E)=13.677 E(BOND)=779.760 E(ANGL)=378.736 | | E(DIHE)=1472.102 E(IMPR)=105.808 E(VDW )=1738.552 E(ELEC)=-19813.733 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=62.923 | | 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 534463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14982.062 E(kin)=648.570 temperature=51.064 | | Etotal =-15630.632 grad(E)=11.277 E(BOND)=708.341 E(ANGL)=321.472 | | E(DIHE)=1468.958 E(IMPR)=90.440 E(VDW )=1747.706 E(ELEC)=-20020.144 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=51.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14853.873 E(kin)=677.911 temperature=53.374 | | Etotal =-15531.784 grad(E)=11.595 E(BOND)=704.471 E(ANGL)=327.545 | | E(DIHE)=1470.275 E(IMPR)=95.766 E(VDW )=1707.453 E(ELEC)=-19891.884 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=53.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.092 E(kin)=24.694 temperature=1.944 | | Etotal =88.047 grad(E)=0.607 E(BOND)=13.567 E(ANGL)=16.671 | | E(DIHE)=0.988 E(IMPR)=2.617 E(VDW )=22.386 E(ELEC)=57.631 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15030.328 E(kin)=643.142 temperature=50.637 | | Etotal =-15673.470 grad(E)=10.737 E(BOND)=702.854 E(ANGL)=302.030 | | E(DIHE)=1471.088 E(IMPR)=88.613 E(VDW )=1784.279 E(ELEC)=-20075.761 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=52.699 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15014.336 E(kin)=640.492 temperature=50.428 | | Etotal =-15654.829 grad(E)=10.955 E(BOND)=692.187 E(ANGL)=309.332 | | E(DIHE)=1471.679 E(IMPR)=89.194 E(VDW )=1770.088 E(ELEC)=-20043.056 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=55.025 | | 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)=13.814 E(kin)=10.121 temperature=0.797 | | Etotal =15.242 grad(E)=0.315 E(BOND)=12.155 E(ANGL)=8.492 | | E(DIHE)=1.494 E(IMPR)=3.225 E(VDW )=8.515 E(ELEC)=19.191 | | E(HARM)=0.000 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=1.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14934.105 E(kin)=659.202 temperature=51.901 | | Etotal =-15593.307 grad(E)=11.275 E(BOND)=698.329 E(ANGL)=318.438 | | E(DIHE)=1470.977 E(IMPR)=92.480 E(VDW )=1738.771 E(ELEC)=-19967.470 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=54.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.274 E(kin)=26.574 temperature=2.092 | | Etotal =88.189 grad(E)=0.580 E(BOND)=14.270 E(ANGL)=16.061 | | E(DIHE)=1.448 E(IMPR)=4.407 E(VDW )=35.603 E(ELEC)=86.937 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=2.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15031.964 E(kin)=643.378 temperature=50.655 | | Etotal =-15675.341 grad(E)=10.674 E(BOND)=693.054 E(ANGL)=301.471 | | E(DIHE)=1473.617 E(IMPR)=89.516 E(VDW )=1795.665 E(ELEC)=-20085.024 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=54.944 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15030.368 E(kin)=635.252 temperature=50.015 | | Etotal =-15665.620 grad(E)=10.905 E(BOND)=692.536 E(ANGL)=308.700 | | E(DIHE)=1469.565 E(IMPR)=88.493 E(VDW )=1801.885 E(ELEC)=-20080.777 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=52.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.731 E(kin)=6.150 temperature=0.484 | | Etotal =6.577 grad(E)=0.204 E(BOND)=10.587 E(ANGL)=5.663 | | E(DIHE)=1.953 E(IMPR)=1.960 E(VDW )=8.579 E(ELEC)=15.856 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=2.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14966.193 E(kin)=651.218 temperature=51.272 | | Etotal =-15617.411 grad(E)=11.152 E(BOND)=696.398 E(ANGL)=315.192 | | E(DIHE)=1470.506 E(IMPR)=91.151 E(VDW )=1759.809 E(ELEC)=-20005.239 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=53.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.832 E(kin)=24.715 temperature=1.946 | | Etotal =79.758 grad(E)=0.518 E(BOND)=13.438 E(ANGL)=14.273 | | E(DIHE)=1.765 E(IMPR)=4.214 E(VDW )=41.890 E(ELEC)=89.306 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15006.962 E(kin)=629.547 temperature=49.566 | | Etotal =-15636.509 grad(E)=11.116 E(BOND)=694.982 E(ANGL)=323.762 | | E(DIHE)=1475.089 E(IMPR)=90.743 E(VDW )=1751.686 E(ELEC)=-20021.222 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=47.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15018.905 E(kin)=631.952 temperature=49.756 | | Etotal =-15650.857 grad(E)=10.952 E(BOND)=691.024 E(ANGL)=315.924 | | E(DIHE)=1472.567 E(IMPR)=89.148 E(VDW )=1762.020 E(ELEC)=-20034.744 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=52.346 | | 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)=8.283 E(kin)=4.556 temperature=0.359 | | Etotal =8.904 grad(E)=0.080 E(BOND)=9.963 E(ANGL)=6.309 | | E(DIHE)=2.012 E(IMPR)=1.917 E(VDW )=17.110 E(ELEC)=25.716 | | E(HARM)=0.000 E(CDIH)=0.258 E(NCS )=0.000 E(NOE )=2.500 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14979.371 E(kin)=646.402 temperature=50.893 | | Etotal =-15625.773 grad(E)=11.102 E(BOND)=695.054 E(ANGL)=315.375 | | E(DIHE)=1471.022 E(IMPR)=90.650 E(VDW )=1760.362 E(ELEC)=-20012.615 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=53.452 | | 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 200 steps ----------------------- | E(kin)+E(total)=90.352 E(kin)=23.085 temperature=1.818 | | Etotal =70.715 grad(E)=0.459 E(BOND)=12.871 E(ANGL)=12.761 | | E(DIHE)=2.036 E(IMPR)=3.872 E(VDW )=37.286 E(ELEC)=79.437 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=2.660 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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 4261 SELRPN: 532 atoms have been selected out of 4261 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 4261 SELRPN: 532 atoms have been selected out of 4261 SELRPN: 532 atoms have been selected out of 4261 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 SELRPN: 4261 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 SELRPN: 2 atoms have been selected out of 4261 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 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 SELRPN: 6 atoms have been selected out of 4261 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 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 SELRPN: 1 atoms have been selected out of 4261 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 62 atoms have been selected out of 4261 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 SELRPN: 67 atoms have been selected out of 4261 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4261 atoms have been selected out of 4261 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= 12783 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 velocity [A/ps] : 0.00700 -0.00688 -0.00370 ang. mom. [amu A/ps] : 35035.28169 -27367.46517 2383.31062 kin. ener. [Kcal/mol] : 0.02800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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)=-15319.263 E(kin)=317.246 temperature=24.978 | | Etotal =-15636.509 grad(E)=11.116 E(BOND)=694.982 E(ANGL)=323.762 | | E(DIHE)=1475.089 E(IMPR)=90.743 E(VDW )=1751.686 E(ELEC)=-20021.222 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=47.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15663.274 E(kin)=334.903 temperature=26.368 | | Etotal =-15998.176 grad(E)=7.510 E(BOND)=623.929 E(ANGL)=247.168 | | E(DIHE)=1471.419 E(IMPR)=79.416 E(VDW )=1795.164 E(ELEC)=-20268.579 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=52.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15539.476 E(kin)=359.551 temperature=28.309 | | Etotal =-15899.027 grad(E)=8.470 E(BOND)=629.966 E(ANGL)=265.849 | | E(DIHE)=1473.358 E(IMPR)=80.336 E(VDW )=1746.486 E(ELEC)=-20147.685 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=51.808 | | 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)=106.390 E(kin)=24.863 temperature=1.958 | | Etotal =87.335 grad(E)=0.739 E(BOND)=15.758 E(ANGL)=16.848 | | E(DIHE)=2.018 E(IMPR)=1.823 E(VDW )=22.097 E(ELEC)=74.699 | | E(HARM)=0.000 E(CDIH)=0.224 E(NCS )=0.000 E(NOE )=1.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15704.019 E(kin)=319.570 temperature=25.161 | | Etotal =-16023.589 grad(E)=7.317 E(BOND)=635.238 E(ANGL)=246.521 | | E(DIHE)=1468.203 E(IMPR)=77.709 E(VDW )=1863.226 E(ELEC)=-20366.600 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=51.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15687.228 E(kin)=322.124 temperature=25.362 | | Etotal =-16009.352 grad(E)=7.656 E(BOND)=619.279 E(ANGL)=251.679 | | E(DIHE)=1467.713 E(IMPR)=78.236 E(VDW )=1840.338 E(ELEC)=-20319.307 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=51.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.918 E(kin)=7.706 temperature=0.607 | | Etotal =13.033 grad(E)=0.303 E(BOND)=10.252 E(ANGL)=5.091 | | E(DIHE)=1.273 E(IMPR)=2.614 E(VDW )=19.558 E(ELEC)=27.356 | | E(HARM)=0.000 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=1.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15613.352 E(kin)=340.838 temperature=26.835 | | Etotal =-15954.189 grad(E)=8.063 E(BOND)=624.622 E(ANGL)=258.764 | | E(DIHE)=1470.536 E(IMPR)=79.286 E(VDW )=1793.412 E(ELEC)=-20233.496 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=51.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.774 E(kin)=26.249 temperature=2.067 | | Etotal =83.316 grad(E)=0.696 E(BOND)=14.327 E(ANGL)=14.321 | | E(DIHE)=3.289 E(IMPR)=2.486 E(VDW )=51.356 E(ELEC)=102.604 | | E(HARM)=0.000 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=1.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15696.411 E(kin)=321.012 temperature=25.274 | | Etotal =-16017.423 grad(E)=7.520 E(BOND)=627.439 E(ANGL)=247.740 | | E(DIHE)=1469.641 E(IMPR)=77.416 E(VDW )=1829.593 E(ELEC)=-20321.149 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=51.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15701.046 E(kin)=316.807 temperature=24.943 | | Etotal =-16017.854 grad(E)=7.577 E(BOND)=618.423 E(ANGL)=248.011 | | E(DIHE)=1468.239 E(IMPR)=78.038 E(VDW )=1833.636 E(ELEC)=-20318.478 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=53.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.902 E(kin)=5.404 temperature=0.425 | | Etotal =5.666 grad(E)=0.174 E(BOND)=9.932 E(ANGL)=4.070 | | E(DIHE)=1.073 E(IMPR)=1.731 E(VDW )=13.892 E(ELEC)=16.690 | | E(HARM)=0.000 E(CDIH)=0.246 E(NCS )=0.000 E(NOE )=1.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15642.583 E(kin)=332.827 temperature=26.205 | | Etotal =-15975.411 grad(E)=7.901 E(BOND)=622.556 E(ANGL)=255.180 | | E(DIHE)=1469.770 E(IMPR)=78.870 E(VDW )=1806.820 E(ELEC)=-20261.823 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=52.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.754 E(kin)=24.441 temperature=1.924 | | Etotal =74.425 grad(E)=0.621 E(BOND)=13.352 E(ANGL)=12.959 | | E(DIHE)=2.961 E(IMPR)=2.338 E(VDW )=46.714 E(ELEC)=93.360 | | E(HARM)=0.000 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=1.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15666.195 E(kin)=312.201 temperature=24.581 | | Etotal =-15978.396 grad(E)=7.880 E(BOND)=634.462 E(ANGL)=252.046 | | E(DIHE)=1468.445 E(IMPR)=83.291 E(VDW )=1797.749 E(ELEC)=-20268.416 | | E(HARM)=0.000 E(CDIH)=0.157 E(NCS )=0.000 E(NOE )=53.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15685.870 E(kin)=313.733 temperature=24.701 | | Etotal =-15999.603 grad(E)=7.664 E(BOND)=616.326 E(ANGL)=250.046 | | E(DIHE)=1468.831 E(IMPR)=79.262 E(VDW )=1800.684 E(ELEC)=-20267.901 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=52.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.421 E(kin)=4.091 temperature=0.322 | | Etotal =11.616 grad(E)=0.125 E(BOND)=9.354 E(ANGL)=4.057 | | E(DIHE)=0.741 E(IMPR)=1.461 E(VDW )=9.279 E(ELEC)=16.885 | | E(HARM)=0.000 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=1.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15653.405 E(kin)=328.054 temperature=25.829 | | Etotal =-15981.459 grad(E)=7.842 E(BOND)=620.998 E(ANGL)=253.896 | | E(DIHE)=1469.535 E(IMPR)=78.968 E(VDW )=1805.286 E(ELEC)=-20263.343 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=52.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.148 E(kin)=22.816 temperature=1.796 | | Etotal =65.557 grad(E)=0.551 E(BOND)=12.761 E(ANGL)=11.620 | | E(DIHE)=2.622 E(IMPR)=2.159 E(VDW )=40.807 E(ELEC)=81.335 | | E(HARM)=0.000 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=1.740 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 34.55017 -7.31600 -13.70986 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= 12783 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15978.396 grad(E)=7.880 E(BOND)=634.462 E(ANGL)=252.046 | | E(DIHE)=1468.445 E(IMPR)=83.291 E(VDW )=1797.749 E(ELEC)=-20268.416 | | E(HARM)=0.000 E(CDIH)=0.157 E(NCS )=0.000 E(NOE )=53.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15986.116 grad(E)=7.561 E(BOND)=630.691 E(ANGL)=248.620 | | E(DIHE)=1468.439 E(IMPR)=82.671 E(VDW )=1797.608 E(ELEC)=-20268.161 | | E(HARM)=0.000 E(CDIH)=0.166 E(NCS )=0.000 E(NOE )=53.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16041.172 grad(E)=4.937 E(BOND)=601.901 E(ANGL)=225.582 | | E(DIHE)=1468.423 E(IMPR)=78.385 E(VDW )=1796.464 E(ELEC)=-20265.876 | | E(HARM)=0.000 E(CDIH)=0.261 E(NCS )=0.000 E(NOE )=53.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16075.253 grad(E)=3.903 E(BOND)=574.917 E(ANGL)=218.093 | | E(DIHE)=1468.553 E(IMPR)=76.381 E(VDW )=1795.078 E(ELEC)=-20262.190 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=53.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16099.563 grad(E)=4.236 E(BOND)=554.657 E(ANGL)=213.523 | | E(DIHE)=1468.235 E(IMPR)=78.530 E(VDW )=1792.559 E(ELEC)=-20260.639 | | E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=53.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16099.576 grad(E)=4.335 E(BOND)=554.346 E(ANGL)=213.450 | | E(DIHE)=1468.229 E(IMPR)=78.934 E(VDW )=1792.503 E(ELEC)=-20260.602 | | E(HARM)=0.000 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=53.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16118.899 grad(E)=3.052 E(BOND)=546.556 E(ANGL)=209.971 | | E(DIHE)=1467.782 E(IMPR)=74.374 E(VDW )=1789.202 E(ELEC)=-20259.950 | | E(HARM)=0.000 E(CDIH)=0.258 E(NCS )=0.000 E(NOE )=52.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16119.753 grad(E)=2.420 E(BOND)=546.371 E(ANGL)=209.902 | | E(DIHE)=1467.848 E(IMPR)=73.229 E(VDW )=1789.727 E(ELEC)=-20260.061 | | E(HARM)=0.000 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=52.957 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16127.541 grad(E)=2.068 E(BOND)=543.720 E(ANGL)=208.738 | | E(DIHE)=1467.780 E(IMPR)=71.841 E(VDW )=1788.248 E(ELEC)=-20261.023 | | E(HARM)=0.000 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=52.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-16128.015 grad(E)=2.610 E(BOND)=543.195 E(ANGL)=208.574 | | E(DIHE)=1467.771 E(IMPR)=72.839 E(VDW )=1787.796 E(ELEC)=-20261.327 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=52.779 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16139.093 grad(E)=2.004 E(BOND)=540.154 E(ANGL)=206.759 | | E(DIHE)=1467.462 E(IMPR)=71.964 E(VDW )=1785.184 E(ELEC)=-20263.650 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=52.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16140.546 grad(E)=2.724 E(BOND)=539.915 E(ANGL)=206.486 | | E(DIHE)=1467.320 E(IMPR)=73.669 E(VDW )=1783.910 E(ELEC)=-20264.844 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=52.495 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16152.992 grad(E)=2.228 E(BOND)=538.515 E(ANGL)=204.269 | | E(DIHE)=1467.408 E(IMPR)=73.358 E(VDW )=1779.795 E(ELEC)=-20268.991 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=52.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16152.992 grad(E)=2.212 E(BOND)=538.503 E(ANGL)=204.271 | | E(DIHE)=1467.406 E(IMPR)=73.312 E(VDW )=1779.821 E(ELEC)=-20268.963 | | E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=52.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16164.091 grad(E)=1.829 E(BOND)=537.286 E(ANGL)=203.016 | | E(DIHE)=1467.365 E(IMPR)=72.200 E(VDW )=1777.364 E(ELEC)=-20273.712 | | E(HARM)=0.000 E(CDIH)=0.327 E(NCS )=0.000 E(NOE )=52.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16165.666 grad(E)=2.555 E(BOND)=538.116 E(ANGL)=203.188 | | E(DIHE)=1467.367 E(IMPR)=73.474 E(VDW )=1776.184 E(ELEC)=-20276.267 | | E(HARM)=0.000 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=51.969 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-16180.730 grad(E)=2.361 E(BOND)=540.247 E(ANGL)=202.223 | | E(DIHE)=1467.333 E(IMPR)=72.960 E(VDW )=1772.913 E(ELEC)=-20288.511 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=51.649 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16181.286 grad(E)=2.848 E(BOND)=541.499 E(ANGL)=202.557 | | E(DIHE)=1467.339 E(IMPR)=74.259 E(VDW )=1772.305 E(ELEC)=-20291.333 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=51.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16190.018 grad(E)=4.014 E(BOND)=547.783 E(ANGL)=203.032 | | E(DIHE)=1467.430 E(IMPR)=78.656 E(VDW )=1769.635 E(ELEC)=-20308.523 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=51.322 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-16192.128 grad(E)=2.646 E(BOND)=544.807 E(ANGL)=202.335 | | E(DIHE)=1467.383 E(IMPR)=74.375 E(VDW )=1770.266 E(ELEC)=-20303.285 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=51.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16201.614 grad(E)=2.063 E(BOND)=548.183 E(ANGL)=201.014 | | E(DIHE)=1467.505 E(IMPR)=73.754 E(VDW )=1768.930 E(ELEC)=-20312.824 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=51.357 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16201.616 grad(E)=2.092 E(BOND)=548.269 E(ANGL)=201.009 | | E(DIHE)=1467.507 E(IMPR)=73.817 E(VDW )=1768.916 E(ELEC)=-20312.958 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=51.357 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16206.850 grad(E)=1.928 E(BOND)=549.627 E(ANGL)=199.513 | | E(DIHE)=1467.457 E(IMPR)=73.319 E(VDW )=1768.087 E(ELEC)=-20316.692 | | E(HARM)=0.000 E(CDIH)=0.384 E(NCS )=0.000 E(NOE )=51.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16206.922 grad(E)=1.712 E(BOND)=549.338 E(ANGL)=199.593 | | E(DIHE)=1467.459 E(IMPR)=72.995 E(VDW )=1768.159 E(ELEC)=-20316.302 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=51.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16211.228 grad(E)=1.437 E(BOND)=548.459 E(ANGL)=198.280 | | E(DIHE)=1467.509 E(IMPR)=72.132 E(VDW )=1767.732 E(ELEC)=-20317.310 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=51.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16211.429 grad(E)=1.763 E(BOND)=548.417 E(ANGL)=198.042 | | E(DIHE)=1467.526 E(IMPR)=72.518 E(VDW )=1767.639 E(ELEC)=-20317.577 | | E(HARM)=0.000 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=51.583 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16217.892 grad(E)=1.292 E(BOND)=546.159 E(ANGL)=196.700 | | E(DIHE)=1467.514 E(IMPR)=71.476 E(VDW )=1767.509 E(ELEC)=-20319.492 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=51.711 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16219.390 grad(E)=1.840 E(BOND)=545.444 E(ANGL)=196.336 | | E(DIHE)=1467.527 E(IMPR)=72.234 E(VDW )=1767.556 E(ELEC)=-20320.944 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=51.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-16227.044 grad(E)=1.738 E(BOND)=542.662 E(ANGL)=197.766 | | E(DIHE)=1467.395 E(IMPR)=71.504 E(VDW )=1768.175 E(ELEC)=-20327.125 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16227.055 grad(E)=1.672 E(BOND)=542.675 E(ANGL)=197.658 | | E(DIHE)=1467.398 E(IMPR)=71.399 E(VDW )=1768.139 E(ELEC)=-20326.897 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=52.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-16229.811 grad(E)=2.669 E(BOND)=540.937 E(ANGL)=198.670 | | E(DIHE)=1467.609 E(IMPR)=72.467 E(VDW )=1768.814 E(ELEC)=-20330.957 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=52.253 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16231.099 grad(E)=1.596 E(BOND)=541.039 E(ANGL)=198.038 | | E(DIHE)=1467.524 E(IMPR)=70.675 E(VDW )=1768.515 E(ELEC)=-20329.501 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=52.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16234.840 grad(E)=1.424 E(BOND)=539.953 E(ANGL)=197.415 | | E(DIHE)=1467.567 E(IMPR)=70.189 E(VDW )=1768.894 E(ELEC)=-20331.530 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=52.242 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16234.840 grad(E)=1.444 E(BOND)=539.950 E(ANGL)=197.413 | | E(DIHE)=1467.568 E(IMPR)=70.213 E(VDW )=1768.901 E(ELEC)=-20331.558 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=52.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16238.962 grad(E)=1.336 E(BOND)=539.429 E(ANGL)=196.193 | | E(DIHE)=1467.712 E(IMPR)=70.064 E(VDW )=1769.362 E(ELEC)=-20334.449 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=52.253 | | 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= 0.0001 ----------------------- | Etotal =-16239.528 grad(E)=1.897 E(BOND)=539.520 E(ANGL)=195.795 | | E(DIHE)=1467.805 E(IMPR)=70.904 E(VDW )=1769.662 E(ELEC)=-20335.979 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=52.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16244.077 grad(E)=1.736 E(BOND)=540.973 E(ANGL)=195.671 | | E(DIHE)=1468.009 E(IMPR)=70.316 E(VDW )=1770.757 E(ELEC)=-20342.629 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16244.081 grad(E)=1.685 E(BOND)=540.904 E(ANGL)=195.657 | | E(DIHE)=1468.003 E(IMPR)=70.249 E(VDW )=1770.721 E(ELEC)=-20342.440 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16248.498 grad(E)=1.211 E(BOND)=542.533 E(ANGL)=196.196 | | E(DIHE)=1468.060 E(IMPR)=69.364 E(VDW )=1771.870 E(ELEC)=-20349.359 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=52.399 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16248.741 grad(E)=1.488 E(BOND)=543.254 E(ANGL)=196.516 | | E(DIHE)=1468.086 E(IMPR)=69.702 E(VDW )=1772.250 E(ELEC)=-20351.400 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=52.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16253.205 grad(E)=1.047 E(BOND)=544.693 E(ANGL)=196.339 | | E(DIHE)=1467.906 E(IMPR)=69.574 E(VDW )=1773.620 E(ELEC)=-20358.245 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=52.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16253.449 grad(E)=1.283 E(BOND)=545.453 E(ANGL)=196.481 | | E(DIHE)=1467.859 E(IMPR)=70.016 E(VDW )=1774.067 E(ELEC)=-20360.257 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=52.513 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16257.194 grad(E)=1.393 E(BOND)=545.262 E(ANGL)=195.079 | | E(DIHE)=1467.630 E(IMPR)=69.948 E(VDW )=1775.758 E(ELEC)=-20363.905 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=52.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16257.213 grad(E)=1.497 E(BOND)=545.327 E(ANGL)=195.021 | | E(DIHE)=1467.614 E(IMPR)=70.067 E(VDW )=1775.896 E(ELEC)=-20364.183 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=52.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-16259.462 grad(E)=1.816 E(BOND)=545.983 E(ANGL)=194.592 | | E(DIHE)=1467.585 E(IMPR)=69.982 E(VDW )=1777.982 E(ELEC)=-20368.652 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=52.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-16259.897 grad(E)=1.222 E(BOND)=545.592 E(ANGL)=194.586 | | E(DIHE)=1467.588 E(IMPR)=69.298 E(VDW )=1777.357 E(ELEC)=-20367.375 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=52.571 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16262.376 grad(E)=0.901 E(BOND)=545.729 E(ANGL)=194.717 | | E(DIHE)=1467.523 E(IMPR)=68.978 E(VDW )=1778.353 E(ELEC)=-20370.665 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=52.571 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16262.813 grad(E)=1.251 E(BOND)=546.147 E(ANGL)=195.018 | | E(DIHE)=1467.488 E(IMPR)=69.297 E(VDW )=1779.014 E(ELEC)=-20372.737 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=52.574 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-16264.564 grad(E)=1.942 E(BOND)=546.260 E(ANGL)=195.733 | | E(DIHE)=1467.148 E(IMPR)=70.438 E(VDW )=1780.741 E(ELEC)=-20377.731 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=52.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-16264.897 grad(E)=1.341 E(BOND)=546.104 E(ANGL)=195.441 | | E(DIHE)=1467.241 E(IMPR)=69.519 E(VDW )=1780.230 E(ELEC)=-20376.308 | | E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=52.484 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16267.748 grad(E)=0.892 E(BOND)=545.183 E(ANGL)=195.312 | | E(DIHE)=1467.094 E(IMPR)=69.214 E(VDW )=1781.514 E(ELEC)=-20378.857 | | E(HARM)=0.000 E(CDIH)=0.460 E(NCS )=0.000 E(NOE )=52.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16268.196 grad(E)=1.175 E(BOND)=544.997 E(ANGL)=195.466 | | E(DIHE)=1467.017 E(IMPR)=69.590 E(VDW )=1782.306 E(ELEC)=-20380.338 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=52.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16270.818 grad(E)=1.020 E(BOND)=542.868 E(ANGL)=194.728 | | E(DIHE)=1467.097 E(IMPR)=69.483 E(VDW )=1784.093 E(ELEC)=-20381.606 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=52.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16270.821 grad(E)=1.057 E(BOND)=542.812 E(ANGL)=194.718 | | E(DIHE)=1467.101 E(IMPR)=69.528 E(VDW )=1784.163 E(ELEC)=-20381.653 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=52.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16273.039 grad(E)=0.942 E(BOND)=541.969 E(ANGL)=194.657 | | E(DIHE)=1466.952 E(IMPR)=69.338 E(VDW )=1785.765 E(ELEC)=-20383.914 | | E(HARM)=0.000 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=51.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16273.043 grad(E)=0.983 E(BOND)=541.959 E(ANGL)=194.671 | | E(DIHE)=1466.946 E(IMPR)=69.375 E(VDW )=1785.840 E(ELEC)=-20384.016 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=51.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16274.817 grad(E)=1.217 E(BOND)=543.160 E(ANGL)=194.899 | | E(DIHE)=1466.813 E(IMPR)=69.721 E(VDW )=1787.446 E(ELEC)=-20388.912 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=51.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16274.828 grad(E)=1.128 E(BOND)=543.043 E(ANGL)=194.863 | | E(DIHE)=1466.822 E(IMPR)=69.616 E(VDW )=1787.328 E(ELEC)=-20388.562 | | E(HARM)=0.000 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=51.695 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16276.652 grad(E)=1.025 E(BOND)=544.724 E(ANGL)=194.970 | | E(DIHE)=1466.900 E(IMPR)=69.532 E(VDW )=1788.887 E(ELEC)=-20393.698 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=51.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16276.653 grad(E)=1.048 E(BOND)=544.770 E(ANGL)=194.979 | | E(DIHE)=1466.902 E(IMPR)=69.553 E(VDW )=1788.923 E(ELEC)=-20393.813 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=51.574 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16278.638 grad(E)=0.911 E(BOND)=545.534 E(ANGL)=194.447 | | E(DIHE)=1466.884 E(IMPR)=69.485 E(VDW )=1790.324 E(ELEC)=-20397.259 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=51.489 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16278.783 grad(E)=1.176 E(BOND)=545.937 E(ANGL)=194.345 | | E(DIHE)=1466.882 E(IMPR)=69.770 E(VDW )=1790.837 E(ELEC)=-20398.474 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=51.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16280.236 grad(E)=1.320 E(BOND)=546.814 E(ANGL)=193.905 | | E(DIHE)=1466.932 E(IMPR)=69.701 E(VDW )=1792.740 E(ELEC)=-20402.132 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=51.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16280.399 grad(E)=0.960 E(BOND)=546.506 E(ANGL)=193.943 | | E(DIHE)=1466.917 E(IMPR)=69.389 E(VDW )=1792.268 E(ELEC)=-20401.251 | | E(HARM)=0.000 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=51.419 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16281.872 grad(E)=0.664 E(BOND)=546.602 E(ANGL)=193.872 | | E(DIHE)=1466.930 E(IMPR)=68.985 E(VDW )=1793.189 E(ELEC)=-20403.298 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=51.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16282.102 grad(E)=0.889 E(BOND)=546.832 E(ANGL)=193.935 | | E(DIHE)=1466.943 E(IMPR)=69.068 E(VDW )=1793.741 E(ELEC)=-20404.480 | | E(HARM)=0.000 E(CDIH)=0.390 E(NCS )=0.000 E(NOE )=51.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16283.843 grad(E)=0.749 E(BOND)=547.226 E(ANGL)=194.368 | | E(DIHE)=1467.055 E(IMPR)=68.661 E(VDW )=1795.068 E(ELEC)=-20408.241 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=51.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16283.910 grad(E)=0.903 E(BOND)=547.424 E(ANGL)=194.530 | | E(DIHE)=1467.089 E(IMPR)=68.727 E(VDW )=1795.396 E(ELEC)=-20409.136 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=51.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16285.643 grad(E)=1.034 E(BOND)=547.598 E(ANGL)=194.681 | | E(DIHE)=1467.020 E(IMPR)=68.719 E(VDW )=1797.230 E(ELEC)=-20413.062 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=51.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16285.646 grad(E)=0.992 E(BOND)=547.572 E(ANGL)=194.663 | | E(DIHE)=1467.023 E(IMPR)=68.683 E(VDW )=1797.155 E(ELEC)=-20412.908 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=51.727 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16286.577 grad(E)=1.415 E(BOND)=546.779 E(ANGL)=194.429 | | E(DIHE)=1466.889 E(IMPR)=69.136 E(VDW )=1799.024 E(ELEC)=-20415.120 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=51.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16286.832 grad(E)=0.914 E(BOND)=546.941 E(ANGL)=194.442 | | E(DIHE)=1466.928 E(IMPR)=68.615 E(VDW )=1798.419 E(ELEC)=-20414.422 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=51.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16288.221 grad(E)=0.670 E(BOND)=545.678 E(ANGL)=194.058 | | E(DIHE)=1466.870 E(IMPR)=68.349 E(VDW )=1799.501 E(ELEC)=-20415.027 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=51.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16288.455 grad(E)=0.922 E(BOND)=545.077 E(ANGL)=193.942 | | E(DIHE)=1466.840 E(IMPR)=68.476 E(VDW )=1800.183 E(ELEC)=-20415.392 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=51.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16289.342 grad(E)=1.378 E(BOND)=544.166 E(ANGL)=193.904 | | E(DIHE)=1466.858 E(IMPR)=68.613 E(VDW )=1802.063 E(ELEC)=-20417.521 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=52.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16289.571 grad(E)=0.904 E(BOND)=544.364 E(ANGL)=193.863 | | E(DIHE)=1466.851 E(IMPR)=68.223 E(VDW )=1801.466 E(ELEC)=-20416.861 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=52.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16290.909 grad(E)=0.597 E(BOND)=544.497 E(ANGL)=194.058 | | E(DIHE)=1466.775 E(IMPR)=67.926 E(VDW )=1802.732 E(ELEC)=-20419.441 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=52.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16290.998 grad(E)=0.736 E(BOND)=544.644 E(ANGL)=194.189 | | E(DIHE)=1466.752 E(IMPR)=67.995 E(VDW )=1803.162 E(ELEC)=-20420.293 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=52.021 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16292.232 grad(E)=0.583 E(BOND)=545.079 E(ANGL)=194.276 | | E(DIHE)=1466.854 E(IMPR)=67.862 E(VDW )=1804.194 E(ELEC)=-20422.955 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=52.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16292.359 grad(E)=0.774 E(BOND)=545.399 E(ANGL)=194.393 | | E(DIHE)=1466.902 E(IMPR)=67.984 E(VDW )=1804.660 E(ELEC)=-20424.122 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=51.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-16293.607 grad(E)=0.965 E(BOND)=545.910 E(ANGL)=193.955 | | E(DIHE)=1466.901 E(IMPR)=67.956 E(VDW )=1805.990 E(ELEC)=-20426.728 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=51.965 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16293.615 grad(E)=0.889 E(BOND)=545.844 E(ANGL)=193.973 | | E(DIHE)=1466.900 E(IMPR)=67.901 E(VDW )=1805.884 E(ELEC)=-20426.528 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=51.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16294.700 grad(E)=1.000 E(BOND)=546.522 E(ANGL)=193.487 | | E(DIHE)=1466.901 E(IMPR)=67.961 E(VDW )=1807.081 E(ELEC)=-20429.148 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=51.961 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16294.721 grad(E)=0.873 E(BOND)=546.411 E(ANGL)=193.526 | | E(DIHE)=1466.900 E(IMPR)=67.859 E(VDW )=1806.933 E(ELEC)=-20428.834 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=51.961 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16295.894 grad(E)=0.741 E(BOND)=547.241 E(ANGL)=193.462 | | E(DIHE)=1466.991 E(IMPR)=67.662 E(VDW )=1808.060 E(ELEC)=-20431.877 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=51.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16295.906 grad(E)=0.818 E(BOND)=547.360 E(ANGL)=193.472 | | E(DIHE)=1467.002 E(IMPR)=67.707 E(VDW )=1808.189 E(ELEC)=-20432.213 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=51.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16296.894 grad(E)=0.826 E(BOND)=548.283 E(ANGL)=193.991 | | E(DIHE)=1467.038 E(IMPR)=67.443 E(VDW )=1809.468 E(ELEC)=-20435.715 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=52.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16296.896 grad(E)=0.786 E(BOND)=548.229 E(ANGL)=193.959 | | E(DIHE)=1467.036 E(IMPR)=67.426 E(VDW )=1809.406 E(ELEC)=-20435.551 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=52.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16297.815 grad(E)=0.688 E(BOND)=548.605 E(ANGL)=194.408 | | E(DIHE)=1466.931 E(IMPR)=67.233 E(VDW )=1810.550 E(ELEC)=-20438.164 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=52.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16297.815 grad(E)=0.690 E(BOND)=548.608 E(ANGL)=194.410 | | E(DIHE)=1466.931 E(IMPR)=67.234 E(VDW )=1810.555 E(ELEC)=-20438.175 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=52.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16298.768 grad(E)=0.510 E(BOND)=548.117 E(ANGL)=194.165 | | E(DIHE)=1466.817 E(IMPR)=67.284 E(VDW )=1811.356 E(ELEC)=-20439.196 | | E(HARM)=0.000 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=52.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16298.897 grad(E)=0.688 E(BOND)=547.977 E(ANGL)=194.107 | | E(DIHE)=1466.761 E(IMPR)=67.474 E(VDW )=1811.790 E(ELEC)=-20439.730 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=52.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-16300.013 grad(E)=0.731 E(BOND)=546.883 E(ANGL)=193.826 | | E(DIHE)=1466.742 E(IMPR)=67.603 E(VDW )=1813.126 E(ELEC)=-20441.002 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=52.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16300.015 grad(E)=0.761 E(BOND)=546.849 E(ANGL)=193.822 | | E(DIHE)=1466.741 E(IMPR)=67.632 E(VDW )=1813.182 E(ELEC)=-20441.054 | | E(HARM)=0.000 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=52.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16301.100 grad(E)=0.864 E(BOND)=546.388 E(ANGL)=194.068 | | E(DIHE)=1466.757 E(IMPR)=67.535 E(VDW )=1814.620 E(ELEC)=-20443.347 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=52.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16301.101 grad(E)=0.838 E(BOND)=546.393 E(ANGL)=194.055 | | E(DIHE)=1466.756 E(IMPR)=67.521 E(VDW )=1814.577 E(ELEC)=-20443.281 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=52.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16301.780 grad(E)=1.021 E(BOND)=546.600 E(ANGL)=194.399 | | E(DIHE)=1466.753 E(IMPR)=67.651 E(VDW )=1816.078 E(ELEC)=-20446.236 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=52.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16301.891 grad(E)=0.707 E(BOND)=546.496 E(ANGL)=194.272 | | E(DIHE)=1466.752 E(IMPR)=67.411 E(VDW )=1815.664 E(ELEC)=-20445.434 | | E(HARM)=0.000 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=52.477 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16302.686 grad(E)=0.487 E(BOND)=546.573 E(ANGL)=194.156 | | E(DIHE)=1466.788 E(IMPR)=67.257 E(VDW )=1816.519 E(ELEC)=-20447.005 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=52.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16302.852 grad(E)=0.665 E(BOND)=546.758 E(ANGL)=194.151 | | E(DIHE)=1466.818 E(IMPR)=67.317 E(VDW )=1817.136 E(ELEC)=-20448.118 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=52.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16303.509 grad(E)=0.897 E(BOND)=546.737 E(ANGL)=193.534 | | E(DIHE)=1466.821 E(IMPR)=67.517 E(VDW )=1818.616 E(ELEC)=-20449.893 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16303.545 grad(E)=0.722 E(BOND)=546.715 E(ANGL)=193.629 | | E(DIHE)=1466.819 E(IMPR)=67.374 E(VDW )=1818.340 E(ELEC)=-20449.567 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=52.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16304.421 grad(E)=0.521 E(BOND)=546.746 E(ANGL)=193.043 | | E(DIHE)=1466.835 E(IMPR)=67.237 E(VDW )=1819.685 E(ELEC)=-20451.126 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=52.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16304.487 grad(E)=0.659 E(BOND)=546.829 E(ANGL)=192.880 | | E(DIHE)=1466.842 E(IMPR)=67.305 E(VDW )=1820.176 E(ELEC)=-20451.686 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=52.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16305.422 grad(E)=0.551 E(BOND)=547.638 E(ANGL)=192.683 | | E(DIHE)=1466.772 E(IMPR)=67.337 E(VDW )=1821.895 E(ELEC)=-20454.939 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=52.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16305.456 grad(E)=0.661 E(BOND)=547.877 E(ANGL)=192.667 | | E(DIHE)=1466.762 E(IMPR)=67.430 E(VDW )=1822.296 E(ELEC)=-20455.687 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=52.768 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16306.378 grad(E)=0.729 E(BOND)=549.262 E(ANGL)=192.831 | | E(DIHE)=1466.575 E(IMPR)=67.503 E(VDW )=1824.468 E(ELEC)=-20460.313 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=52.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16306.380 grad(E)=0.696 E(BOND)=549.186 E(ANGL)=192.816 | | E(DIHE)=1466.583 E(IMPR)=67.480 E(VDW )=1824.368 E(ELEC)=-20460.104 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=52.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16306.936 grad(E)=1.095 E(BOND)=549.645 E(ANGL)=192.833 | | E(DIHE)=1466.361 E(IMPR)=67.712 E(VDW )=1826.385 E(ELEC)=-20463.189 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=52.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16307.041 grad(E)=0.757 E(BOND)=549.471 E(ANGL)=192.800 | | E(DIHE)=1466.423 E(IMPR)=67.464 E(VDW )=1825.805 E(ELEC)=-20462.311 | | E(HARM)=0.000 E(CDIH)=0.502 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16307.861 grad(E)=0.504 E(BOND)=549.208 E(ANGL)=192.629 | | E(DIHE)=1466.348 E(IMPR)=67.207 E(VDW )=1827.202 E(ELEC)=-20463.714 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=52.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16307.911 grad(E)=0.618 E(BOND)=549.186 E(ANGL)=192.612 | | E(DIHE)=1466.328 E(IMPR)=67.225 E(VDW )=1827.647 E(ELEC)=-20464.153 | | E(HARM)=0.000 E(CDIH)=0.494 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16308.656 grad(E)=0.549 E(BOND)=548.744 E(ANGL)=192.498 | | E(DIHE)=1466.375 E(IMPR)=67.152 E(VDW )=1828.784 E(ELEC)=-20465.371 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=52.686 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16308.722 grad(E)=0.726 E(BOND)=548.626 E(ANGL)=192.485 | | E(DIHE)=1466.396 E(IMPR)=67.252 E(VDW )=1829.240 E(ELEC)=-20465.852 | | E(HARM)=0.000 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=52.661 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16309.436 grad(E)=0.702 E(BOND)=548.457 E(ANGL)=192.646 | | E(DIHE)=1466.324 E(IMPR)=67.386 E(VDW )=1830.829 E(ELEC)=-20468.105 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=52.553 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16309.446 grad(E)=0.623 E(BOND)=548.455 E(ANGL)=192.617 | | E(DIHE)=1466.331 E(IMPR)=67.321 E(VDW )=1830.658 E(ELEC)=-20467.868 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=52.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16310.187 grad(E)=0.451 E(BOND)=548.410 E(ANGL)=192.796 | | E(DIHE)=1466.274 E(IMPR)=67.306 E(VDW )=1831.751 E(ELEC)=-20469.695 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=52.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16310.320 grad(E)=0.623 E(BOND)=548.476 E(ANGL)=192.971 | | E(DIHE)=1466.241 E(IMPR)=67.463 E(VDW )=1832.458 E(ELEC)=-20470.859 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=52.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-16311.181 grad(E)=0.661 E(BOND)=548.000 E(ANGL)=192.984 | | E(DIHE)=1466.322 E(IMPR)=67.518 E(VDW )=1834.388 E(ELEC)=-20473.155 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=52.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16311.181 grad(E)=0.650 E(BOND)=548.004 E(ANGL)=192.982 | | E(DIHE)=1466.320 E(IMPR)=67.510 E(VDW )=1834.358 E(ELEC)=-20473.119 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=52.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16311.723 grad(E)=0.923 E(BOND)=547.419 E(ANGL)=192.978 | | E(DIHE)=1466.387 E(IMPR)=67.637 E(VDW )=1836.131 E(ELEC)=-20474.859 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=52.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-16311.809 grad(E)=0.650 E(BOND)=547.531 E(ANGL)=192.949 | | E(DIHE)=1466.368 E(IMPR)=67.456 E(VDW )=1835.647 E(ELEC)=-20474.391 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=52.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16312.361 grad(E)=0.669 E(BOND)=547.567 E(ANGL)=192.910 | | E(DIHE)=1466.289 E(IMPR)=67.463 E(VDW )=1836.914 E(ELEC)=-20476.012 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=51.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16312.368 grad(E)=0.597 E(BOND)=547.550 E(ANGL)=192.906 | | E(DIHE)=1466.296 E(IMPR)=67.422 E(VDW )=1836.783 E(ELEC)=-20475.846 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=52.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16312.955 grad(E)=0.474 E(BOND)=548.074 E(ANGL)=192.856 | | E(DIHE)=1466.292 E(IMPR)=67.319 E(VDW )=1837.799 E(ELEC)=-20477.739 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=51.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16312.992 grad(E)=0.595 E(BOND)=548.275 E(ANGL)=192.862 | | E(DIHE)=1466.291 E(IMPR)=67.374 E(VDW )=1838.125 E(ELEC)=-20478.340 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=51.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16313.600 grad(E)=0.642 E(BOND)=549.255 E(ANGL)=192.833 | | E(DIHE)=1466.218 E(IMPR)=67.594 E(VDW )=1839.441 E(ELEC)=-20481.295 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=51.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16313.600 grad(E)=0.630 E(BOND)=549.234 E(ANGL)=192.832 | | E(DIHE)=1466.219 E(IMPR)=67.583 E(VDW )=1839.416 E(ELEC)=-20481.240 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=51.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16314.248 grad(E)=0.512 E(BOND)=550.006 E(ANGL)=192.724 | | E(DIHE)=1466.158 E(IMPR)=67.527 E(VDW )=1840.664 E(ELEC)=-20483.664 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=51.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16314.251 grad(E)=0.546 E(BOND)=550.070 E(ANGL)=192.723 | | E(DIHE)=1466.154 E(IMPR)=67.546 E(VDW )=1840.752 E(ELEC)=-20483.833 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=51.845 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16314.872 grad(E)=0.432 E(BOND)=550.186 E(ANGL)=192.453 | | E(DIHE)=1466.103 E(IMPR)=67.426 E(VDW )=1841.753 E(ELEC)=-20485.168 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=51.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16314.922 grad(E)=0.557 E(BOND)=550.284 E(ANGL)=192.386 | | E(DIHE)=1466.086 E(IMPR)=67.465 E(VDW )=1842.132 E(ELEC)=-20485.666 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=51.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16315.426 grad(E)=0.774 E(BOND)=550.405 E(ANGL)=192.259 | | E(DIHE)=1466.173 E(IMPR)=67.443 E(VDW )=1843.628 E(ELEC)=-20487.745 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=51.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-16315.460 grad(E)=0.610 E(BOND)=550.351 E(ANGL)=192.266 | | E(DIHE)=1466.154 E(IMPR)=67.367 E(VDW )=1843.327 E(ELEC)=-20487.332 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=51.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16315.879 grad(E)=0.693 E(BOND)=550.426 E(ANGL)=192.582 | | E(DIHE)=1466.152 E(IMPR)=67.278 E(VDW )=1844.544 E(ELEC)=-20489.251 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=51.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16315.900 grad(E)=0.558 E(BOND)=550.395 E(ANGL)=192.514 | | E(DIHE)=1466.152 E(IMPR)=67.230 E(VDW )=1844.325 E(ELEC)=-20488.908 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=51.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16316.424 grad(E)=0.380 E(BOND)=550.285 E(ANGL)=192.791 | | E(DIHE)=1466.136 E(IMPR)=67.030 E(VDW )=1845.161 E(ELEC)=-20490.209 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=51.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16316.536 grad(E)=0.515 E(BOND)=550.285 E(ANGL)=193.042 | | E(DIHE)=1466.128 E(IMPR)=67.009 E(VDW )=1845.775 E(ELEC)=-20491.152 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=51.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16317.083 grad(E)=0.598 E(BOND)=549.520 E(ANGL)=192.904 | | E(DIHE)=1466.155 E(IMPR)=67.009 E(VDW )=1846.954 E(ELEC)=-20492.069 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=51.956 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16317.083 grad(E)=0.602 E(BOND)=549.515 E(ANGL)=192.903 | | E(DIHE)=1466.155 E(IMPR)=67.011 E(VDW )=1846.963 E(ELEC)=-20492.075 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=51.957 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16317.565 grad(E)=0.561 E(BOND)=548.758 E(ANGL)=192.603 | | E(DIHE)=1466.193 E(IMPR)=66.935 E(VDW )=1848.124 E(ELEC)=-20492.691 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=52.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16317.571 grad(E)=0.497 E(BOND)=548.826 E(ANGL)=192.627 | | E(DIHE)=1466.189 E(IMPR)=66.907 E(VDW )=1848.000 E(ELEC)=-20492.626 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=52.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16318.077 grad(E)=0.346 E(BOND)=548.576 E(ANGL)=192.618 | | E(DIHE)=1466.106 E(IMPR)=66.794 E(VDW )=1848.639 E(ELEC)=-20493.315 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=52.012 | | 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= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-16318.258 grad(E)=0.480 E(BOND)=548.452 E(ANGL)=192.695 | | E(DIHE)=1466.023 E(IMPR)=66.776 E(VDW )=1849.322 E(ELEC)=-20494.035 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=52.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-16318.765 grad(E)=0.667 E(BOND)=549.114 E(ANGL)=193.140 | | E(DIHE)=1466.017 E(IMPR)=66.829 E(VDW )=1850.347 E(ELEC)=-20496.766 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=52.074 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-16318.787 grad(E)=0.548 E(BOND)=548.973 E(ANGL)=193.045 | | E(DIHE)=1466.017 E(IMPR)=66.766 E(VDW )=1850.172 E(ELEC)=-20496.305 | | E(HARM)=0.000 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=52.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16319.137 grad(E)=0.750 E(BOND)=549.606 E(ANGL)=193.123 | | E(DIHE)=1465.939 E(IMPR)=66.785 E(VDW )=1851.033 E(ELEC)=-20498.227 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=52.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-16319.183 grad(E)=0.543 E(BOND)=549.420 E(ANGL)=193.087 | | E(DIHE)=1465.958 E(IMPR)=66.694 E(VDW )=1850.813 E(ELEC)=-20497.743 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=52.098 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16319.615 grad(E)=0.448 E(BOND)=549.703 E(ANGL)=192.716 | | E(DIHE)=1465.886 E(IMPR)=66.618 E(VDW )=1851.465 E(ELEC)=-20498.628 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16319.621 grad(E)=0.503 E(BOND)=549.752 E(ANGL)=192.673 | | E(DIHE)=1465.876 E(IMPR)=66.638 E(VDW )=1851.553 E(ELEC)=-20498.746 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=52.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16320.057 grad(E)=0.411 E(BOND)=549.919 E(ANGL)=192.107 | | E(DIHE)=1465.882 E(IMPR)=66.636 E(VDW )=1852.202 E(ELEC)=-20499.463 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=52.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16320.068 grad(E)=0.479 E(BOND)=549.969 E(ANGL)=192.013 | | E(DIHE)=1465.884 E(IMPR)=66.672 E(VDW )=1852.324 E(ELEC)=-20499.596 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16320.456 grad(E)=0.525 E(BOND)=550.291 E(ANGL)=191.854 | | E(DIHE)=1465.847 E(IMPR)=66.777 E(VDW )=1853.006 E(ELEC)=-20500.908 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=52.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16320.457 grad(E)=0.502 E(BOND)=550.274 E(ANGL)=191.859 | | E(DIHE)=1465.849 E(IMPR)=66.762 E(VDW )=1852.978 E(ELEC)=-20500.854 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=52.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16320.884 grad(E)=0.414 E(BOND)=550.692 E(ANGL)=192.079 | | E(DIHE)=1465.795 E(IMPR)=66.661 E(VDW )=1853.607 E(ELEC)=-20502.391 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=52.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16320.888 grad(E)=0.456 E(BOND)=550.748 E(ANGL)=192.110 | | E(DIHE)=1465.790 E(IMPR)=66.672 E(VDW )=1853.676 E(ELEC)=-20502.558 | | E(HARM)=0.000 E(CDIH)=0.510 E(NCS )=0.000 E(NOE )=52.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-16321.334 grad(E)=0.381 E(BOND)=550.737 E(ANGL)=192.265 | | E(DIHE)=1465.680 E(IMPR)=66.590 E(VDW )=1854.190 E(ELEC)=-20503.450 | | E(HARM)=0.000 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=52.141 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16321.364 grad(E)=0.486 E(BOND)=550.766 E(ANGL)=192.341 | | E(DIHE)=1465.644 E(IMPR)=66.621 E(VDW )=1854.367 E(ELEC)=-20503.752 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=52.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16321.723 grad(E)=0.644 E(BOND)=550.111 E(ANGL)=192.365 | | E(DIHE)=1465.517 E(IMPR)=66.704 E(VDW )=1855.001 E(ELEC)=-20504.023 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=52.103 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-16321.746 grad(E)=0.507 E(BOND)=550.220 E(ANGL)=192.347 | | E(DIHE)=1465.541 E(IMPR)=66.631 E(VDW )=1854.874 E(ELEC)=-20503.970 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=52.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16322.062 grad(E)=0.560 E(BOND)=549.569 E(ANGL)=192.305 | | E(DIHE)=1465.502 E(IMPR)=66.617 E(VDW )=1855.364 E(ELEC)=-20503.987 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=52.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16322.072 grad(E)=0.471 E(BOND)=549.654 E(ANGL)=192.305 | | E(DIHE)=1465.508 E(IMPR)=66.582 E(VDW )=1855.291 E(ELEC)=-20503.986 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=52.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16322.438 grad(E)=0.339 E(BOND)=549.457 E(ANGL)=192.186 | | E(DIHE)=1465.511 E(IMPR)=66.593 E(VDW )=1855.643 E(ELEC)=-20504.388 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=52.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16322.478 grad(E)=0.443 E(BOND)=549.404 E(ANGL)=192.154 | | E(DIHE)=1465.514 E(IMPR)=66.660 E(VDW )=1855.805 E(ELEC)=-20504.568 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=52.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16322.840 grad(E)=0.494 E(BOND)=549.584 E(ANGL)=192.177 | | E(DIHE)=1465.521 E(IMPR)=66.858 E(VDW )=1856.225 E(ELEC)=-20505.764 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16322.840 grad(E)=0.496 E(BOND)=549.586 E(ANGL)=192.177 | | E(DIHE)=1465.521 E(IMPR)=66.860 E(VDW )=1856.227 E(ELEC)=-20505.770 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16323.206 grad(E)=0.413 E(BOND)=549.798 E(ANGL)=192.241 | | E(DIHE)=1465.511 E(IMPR)=66.889 E(VDW )=1856.670 E(ELEC)=-20506.875 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=52.041 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16323.206 grad(E)=0.417 E(BOND)=549.801 E(ANGL)=192.242 | | E(DIHE)=1465.511 E(IMPR)=66.891 E(VDW )=1856.674 E(ELEC)=-20506.884 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=52.041 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16323.574 grad(E)=0.287 E(BOND)=549.645 E(ANGL)=192.184 | | E(DIHE)=1465.435 E(IMPR)=66.821 E(VDW )=1857.013 E(ELEC)=-20507.216 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=52.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-16323.655 grad(E)=0.393 E(BOND)=549.599 E(ANGL)=192.183 | | E(DIHE)=1465.380 E(IMPR)=66.840 E(VDW )=1857.266 E(ELEC)=-20507.457 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=52.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-16323.923 grad(E)=0.672 E(BOND)=549.867 E(ANGL)=192.227 | | E(DIHE)=1465.361 E(IMPR)=66.913 E(VDW )=1857.768 E(ELEC)=-20508.610 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=52.058 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16323.955 grad(E)=0.498 E(BOND)=549.779 E(ANGL)=192.203 | | E(DIHE)=1465.366 E(IMPR)=66.836 E(VDW )=1857.643 E(ELEC)=-20508.328 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=52.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16324.243 grad(E)=0.432 E(BOND)=550.266 E(ANGL)=192.340 | | E(DIHE)=1465.320 E(IMPR)=66.837 E(VDW )=1858.007 E(ELEC)=-20509.584 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=52.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16324.244 grad(E)=0.415 E(BOND)=550.244 E(ANGL)=192.333 | | E(DIHE)=1465.322 E(IMPR)=66.830 E(VDW )=1857.993 E(ELEC)=-20509.535 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=52.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16324.535 grad(E)=0.304 E(BOND)=550.568 E(ANGL)=192.450 | | E(DIHE)=1465.313 E(IMPR)=66.803 E(VDW )=1858.203 E(ELEC)=-20510.462 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=52.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-16324.611 grad(E)=0.437 E(BOND)=550.883 E(ANGL)=192.576 | | E(DIHE)=1465.308 E(IMPR)=66.862 E(VDW )=1858.380 E(ELEC)=-20511.226 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=52.094 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16324.900 grad(E)=0.519 E(BOND)=551.056 E(ANGL)=192.659 | | E(DIHE)=1465.212 E(IMPR)=67.109 E(VDW )=1858.689 E(ELEC)=-20512.269 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=52.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16324.914 grad(E)=0.422 E(BOND)=551.013 E(ANGL)=192.636 | | E(DIHE)=1465.228 E(IMPR)=67.026 E(VDW )=1858.634 E(ELEC)=-20512.088 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=52.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16325.218 grad(E)=0.390 E(BOND)=550.749 E(ANGL)=192.534 | | E(DIHE)=1465.193 E(IMPR)=67.069 E(VDW )=1858.853 E(ELEC)=-20512.275 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16325.220 grad(E)=0.422 E(BOND)=550.732 E(ANGL)=192.529 | | E(DIHE)=1465.190 E(IMPR)=67.086 E(VDW )=1858.872 E(ELEC)=-20512.290 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=52.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-16325.551 grad(E)=0.352 E(BOND)=550.412 E(ANGL)=192.520 | | E(DIHE)=1465.197 E(IMPR)=66.993 E(VDW )=1859.118 E(ELEC)=-20512.453 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=52.120 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16325.553 grad(E)=0.382 E(BOND)=550.391 E(ANGL)=192.524 | | E(DIHE)=1465.197 E(IMPR)=66.999 E(VDW )=1859.141 E(ELEC)=-20512.467 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=52.120 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16325.890 grad(E)=0.321 E(BOND)=550.286 E(ANGL)=192.721 | | E(DIHE)=1465.290 E(IMPR)=66.895 E(VDW )=1859.390 E(ELEC)=-20513.106 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=52.098 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16325.911 grad(E)=0.404 E(BOND)=550.281 E(ANGL)=192.802 | | E(DIHE)=1465.320 E(IMPR)=66.898 E(VDW )=1859.471 E(ELEC)=-20513.307 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=52.091 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16326.052 grad(E)=0.758 E(BOND)=550.032 E(ANGL)=192.907 | | E(DIHE)=1465.406 E(IMPR)=67.107 E(VDW )=1859.841 E(ELEC)=-20513.916 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=52.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-16326.134 grad(E)=0.448 E(BOND)=550.104 E(ANGL)=192.853 | | E(DIHE)=1465.373 E(IMPR)=66.934 E(VDW )=1859.700 E(ELEC)=-20513.688 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=52.064 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16326.412 grad(E)=0.300 E(BOND)=549.874 E(ANGL)=192.718 | | E(DIHE)=1465.430 E(IMPR)=66.889 E(VDW )=1859.926 E(ELEC)=-20513.801 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=52.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-16326.431 grad(E)=0.370 E(BOND)=549.820 E(ANGL)=192.686 | | E(DIHE)=1465.450 E(IMPR)=66.910 E(VDW )=1860.002 E(ELEC)=-20513.836 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=52.011 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16326.685 grad(E)=0.307 E(BOND)=549.781 E(ANGL)=192.337 | | E(DIHE)=1465.471 E(IMPR)=66.864 E(VDW )=1860.158 E(ELEC)=-20513.775 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=51.952 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16326.704 grad(E)=0.395 E(BOND)=549.785 E(ANGL)=192.221 | | E(DIHE)=1465.479 E(IMPR)=66.888 E(VDW )=1860.216 E(ELEC)=-20513.752 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16326.983 grad(E)=0.387 E(BOND)=550.085 E(ANGL)=191.956 | | E(DIHE)=1465.464 E(IMPR)=66.823 E(VDW )=1860.415 E(ELEC)=-20514.106 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=51.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16326.983 grad(E)=0.395 E(BOND)=550.094 E(ANGL)=191.951 | | E(DIHE)=1465.464 E(IMPR)=66.825 E(VDW )=1860.420 E(ELEC)=-20514.114 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=51.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16327.234 grad(E)=0.432 E(BOND)=550.679 E(ANGL)=192.031 | | E(DIHE)=1465.469 E(IMPR)=66.757 E(VDW )=1860.571 E(ELEC)=-20515.062 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=51.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16327.237 grad(E)=0.391 E(BOND)=550.620 E(ANGL)=192.021 | | E(DIHE)=1465.469 E(IMPR)=66.748 E(VDW )=1860.557 E(ELEC)=-20514.976 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=51.808 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16327.508 grad(E)=0.316 E(BOND)=551.158 E(ANGL)=192.162 | | E(DIHE)=1465.419 E(IMPR)=66.742 E(VDW )=1860.609 E(ELEC)=-20515.887 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=51.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16327.510 grad(E)=0.343 E(BOND)=551.212 E(ANGL)=192.179 | | E(DIHE)=1465.415 E(IMPR)=66.752 E(VDW )=1860.614 E(ELEC)=-20515.968 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=51.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16327.720 grad(E)=0.436 E(BOND)=551.356 E(ANGL)=192.059 | | E(DIHE)=1465.389 E(IMPR)=66.800 E(VDW )=1860.624 E(ELEC)=-20516.201 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=51.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16327.720 grad(E)=0.441 E(BOND)=551.359 E(ANGL)=192.058 | | E(DIHE)=1465.389 E(IMPR)=66.802 E(VDW )=1860.624 E(ELEC)=-20516.204 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=51.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16327.965 grad(E)=0.304 E(BOND)=551.397 E(ANGL)=191.907 | | E(DIHE)=1465.386 E(IMPR)=66.764 E(VDW )=1860.601 E(ELEC)=-20516.247 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=51.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16327.971 grad(E)=0.351 E(BOND)=551.414 E(ANGL)=191.885 | | E(DIHE)=1465.385 E(IMPR)=66.778 E(VDW )=1860.597 E(ELEC)=-20516.254 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=51.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.036, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 343 ========== set-i-atoms 15 LEU HN set-j-atoms 16 HIS HN R= 3.748 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.328 E(NOE)= 5.370 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.613 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.313 E(NOE)= 4.903 NOEPRI: RMS diff. = 0.036, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.987 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.257 E(NOE)= 3.301 ========== spectrum 1 restraint 257 ========== set-i-atoms 54 GLN HA set-j-atoms 57 ALA HB1 57 ALA HB2 57 ALA HB3 R= 4.534 NOE= 0.00 (- 0.00/+ 4.33) Delta= -0.204 E(NOE)= 2.084 ========== spectrum 1 restraint 277 ========== set-i-atoms 3 ASN HN set-j-atoms 4 ALA HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.233 E(NOE)= 2.724 ========== spectrum 1 restraint 343 ========== set-i-atoms 15 LEU HN set-j-atoms 16 HIS HN R= 3.748 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.328 E(NOE)= 5.370 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.889 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.219 E(NOE)= 2.396 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.769 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.289 E(NOE)= 4.167 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.613 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.313 E(NOE)= 4.903 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 7 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.2)= 7 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.853 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.521 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.191 E(NOE)= 1.831 ========== spectrum 1 restraint 25 ========== set-i-atoms 10 LEU HN set-j-atoms 10 LEU HB1 R= 3.691 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.111 E(NOE)= 0.617 ========== 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= 3.436 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.166 E(NOE)= 1.386 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.068 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.258 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.968 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.987 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.257 E(NOE)= 3.301 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.545 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.195 E(NOE)= 1.893 ========== spectrum 1 restraint 162 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HG R= 4.093 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.534 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.194 E(NOE)= 1.891 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.808 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 256 ========== set-i-atoms 1 ASP HB2 set-j-atoms 4 ALA HB1 4 ALA HB2 4 ALA HB3 R= 5.677 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 257 ========== set-i-atoms 54 GLN HA set-j-atoms 57 ALA HB1 57 ALA HB2 57 ALA HB3 R= 4.534 NOE= 0.00 (- 0.00/+ 4.33) Delta= -0.204 E(NOE)= 2.084 ========== spectrum 1 restraint 277 ========== set-i-atoms 3 ASN HN set-j-atoms 4 ALA HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.233 E(NOE)= 2.724 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.072 ========== spectrum 1 restraint 343 ========== set-i-atoms 15 LEU HN set-j-atoms 16 HIS HN R= 3.748 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.328 E(NOE)= 5.370 ========== spectrum 1 restraint 381 ========== set-i-atoms 8 PRO HA set-j-atoms 10 LEU HN R= 4.297 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.157 E(NOE)= 1.231 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.502 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.172 E(NOE)= 1.481 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.889 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.219 E(NOE)= 2.396 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.769 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.289 E(NOE)= 4.167 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.613 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.313 E(NOE)= 4.903 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.725 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.812 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.142 E(NOE)= 1.003 ========== spectrum 1 restraint 785 ========== set-i-atoms 52 TYR HB1 52 TYR HB2 set-j-atoms 53 SER HN R= 3.791 NOE= 0.00 (- 0.00/+ 3.65) Delta= -0.141 E(NOE)= 0.998 NOEPRI: RMS diff. = 0.036, #(violat.> 0.1)= 26 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.036, #(viol.> 0.1)= 26 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.361182E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.422 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.422414 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 C | 4 N ) 1.276 1.329 -0.053 0.709 250.000 ( 15 N | 15 CA ) 1.360 1.458 -0.098 2.418 250.000 ( 21 CB | 21 SG ) 1.743 1.808 -0.065 1.044 250.000 ( 24 N | 24 CA ) 1.406 1.458 -0.052 0.671 250.000 ( 40 CG | 40 CD2 ) 1.290 1.354 -0.064 1.039 250.000 ( 40 CA | 40 C ) 1.473 1.525 -0.052 0.667 250.000 ( 52 C | 53 N ) 1.274 1.329 -0.055 0.764 250.000 ( 68 ZN1 | 34 NE2 ) 1.932 2.000 -0.068 1.146 250.000 ( 68 ZN1 | 40 NE2 ) 1.944 2.000 -0.056 0.778 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.200132E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 HN | 4 N | 4 CA ) 124.375 119.237 5.138 0.402 50.000 ( 3 C | 4 N | 4 HN ) 111.239 119.249 -8.010 0.977 50.000 ( 10 CA | 10 CB | 10 HB2 ) 104.050 109.283 -5.234 0.417 50.000 ( 15 HN | 15 N | 15 CA ) 107.923 119.237 -11.314 1.950 50.000 ( 15 N | 15 CA | 15 C ) 105.001 111.140 -6.138 2.870 250.000 ( 14 C | 15 N | 15 HN ) 128.234 119.249 8.985 1.230 50.000 ( 15 C | 16 N | 16 HN ) 110.670 119.249 -8.579 1.121 50.000 ( 21 CA | 21 CB | 21 HB2 ) 118.745 109.283 9.462 1.364 50.000 ( 21 HB2 | 21 CB | 21 SG ) 101.937 107.919 -5.981 0.545 50.000 ( 24 HN | 24 N | 24 CA ) 113.688 119.237 -5.549 0.469 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 132.779 125.838 6.941 0.734 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 118.145 125.838 -7.693 0.901 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.395 108.120 -8.724 1.159 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 117.998 126.403 -8.405 1.076 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 134.992 126.436 8.556 1.115 50.000 ( 41 CB | 41 CG | 41 HG2 ) 114.147 108.724 5.423 0.448 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 101.197 109.407 -8.211 1.027 50.000 ( 41 HG2 | 41 CG | 41 CD ) 114.357 108.724 5.633 0.483 50.000 ( 47 CA | 47 CB | 47 HB1 ) 103.823 109.283 -5.461 0.454 50.000 ( 54 N | 54 CA | 54 HA ) 100.743 108.051 -7.308 0.813 50.000 ( 54 N | 54 CA | 54 C ) 116.864 111.140 5.725 2.496 250.000 ( 54 HA | 54 CA | 54 C ) 101.562 108.991 -7.429 0.841 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 116.387 111.000 5.387 2.210 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.551 111.000 -10.449 8.315 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 106.129 111.800 -5.671 2.449 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.244 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.24427 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.424 180.000 6.576 1.317 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.901 179.990 -5.109 0.795 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 171.829 180.000 8.171 2.034 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.851 -0.024 11.828 12.784 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.639 0.005 5.644 2.911 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 170.541 180.000 9.459 2.726 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.623 180.000 -6.377 1.239 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -171.937 180.000 -8.063 1.980 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.794 180.000 -5.206 0.826 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -169.837 180.000 -10.163 3.146 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.957 180.000 -5.043 0.775 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.294 180.000 6.706 4.109 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.500 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.50027 (real) X-PLOR> evaluate ($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 4261 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4261 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 76324 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1968.954 grad(E)=2.483 E(BOND)=39.181 E(ANGL)=150.924 | | E(DIHE)=293.077 E(IMPR)=66.778 E(VDW )=-173.982 E(ELEC)=-2397.157 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=51.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4261 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_20.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= 4261 current= 0 HEAP: maximum use= 2167764 current use= 822672 X-PLOR: total CPU time= 739.4000 s X-PLOR: entry time at 23:06:04 23-Mar-05 X-PLOR: exit time at 23:18:24 23-Mar-05