XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 23-Mar-05 23:05:29 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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_13.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3821.11 COOR>REMARK E-NOE_restraints: 19.8784 COOR>REMARK E-CDIH_restraints: 1.22265 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.239079E-02 COOR>REMARK RMS-CDIH_restraints: 0.66051 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 3 12 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 23:02:19 created by user: COOR>ATOM 1 HA ASP 1 2.651 0.909 -1.300 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.005 -1.211 -1.328 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:20:28 $ X-PLOR>!$RCSfile: waterrefine13.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.790000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.032000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.898000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.235000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.809000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.289000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 1117(MAXA= 36000) NBOND= 1107(MAXB= 36000) NTHETA= 1934(MAXT= 36000) NGRP= 95(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1765(MAXA= 36000) NBOND= 1539(MAXB= 36000) NTHETA= 2150(MAXT= 36000) NGRP= 311(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1117(MAXA= 36000) NBOND= 1107(MAXB= 36000) NTHETA= 1934(MAXT= 36000) NGRP= 95(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1765(MAXA= 36000) NBOND= 1539(MAXB= 36000) NTHETA= 2150(MAXT= 36000) NGRP= 311(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1117(MAXA= 36000) NBOND= 1107(MAXB= 36000) NTHETA= 1934(MAXT= 36000) NGRP= 95(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1765(MAXA= 36000) NBOND= 1539(MAXB= 36000) NTHETA= 2150(MAXT= 36000) NGRP= 311(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1120(MAXA= 36000) NBOND= 1109(MAXB= 36000) NTHETA= 1935(MAXT= 36000) NGRP= 96(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1768(MAXA= 36000) NBOND= 1541(MAXB= 36000) NTHETA= 2151(MAXT= 36000) NGRP= 312(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1306(MAXA= 36000) NBOND= 1233(MAXB= 36000) NTHETA= 1997(MAXT= 36000) NGRP= 158(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1954(MAXA= 36000) NBOND= 1665(MAXB= 36000) NTHETA= 2213(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1426(MAXA= 36000) NBOND= 1313(MAXB= 36000) NTHETA= 2037(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 2253(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1426(MAXA= 36000) NBOND= 1313(MAXB= 36000) NTHETA= 2037(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 2253(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1426(MAXA= 36000) NBOND= 1313(MAXB= 36000) NTHETA= 2037(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2074(MAXA= 36000) NBOND= 1745(MAXB= 36000) NTHETA= 2253(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1429(MAXA= 36000) NBOND= 1315(MAXB= 36000) NTHETA= 2038(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 2254(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1429(MAXA= 36000) NBOND= 1315(MAXB= 36000) NTHETA= 2038(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 2254(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1429(MAXA= 36000) NBOND= 1315(MAXB= 36000) NTHETA= 2038(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 1747(MAXB= 36000) NTHETA= 2254(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1456(MAXA= 36000) NBOND= 1333(MAXB= 36000) NTHETA= 2047(MAXT= 36000) NGRP= 208(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2104(MAXA= 36000) NBOND= 1765(MAXB= 36000) NTHETA= 2263(MAXT= 36000) NGRP= 424(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1522(MAXA= 36000) NBOND= 1377(MAXB= 36000) NTHETA= 2069(MAXT= 36000) NGRP= 230(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2170(MAXA= 36000) NBOND= 1809(MAXB= 36000) NTHETA= 2285(MAXT= 36000) NGRP= 446(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1657(MAXA= 36000) NBOND= 1467(MAXB= 36000) NTHETA= 2114(MAXT= 36000) NGRP= 275(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2305(MAXA= 36000) NBOND= 1899(MAXB= 36000) NTHETA= 2330(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1687(MAXA= 36000) NBOND= 1487(MAXB= 36000) NTHETA= 2124(MAXT= 36000) NGRP= 285(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2335(MAXA= 36000) NBOND= 1919(MAXB= 36000) NTHETA= 2340(MAXT= 36000) NGRP= 501(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1861(MAXA= 36000) NBOND= 1603(MAXB= 36000) NTHETA= 2182(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2509(MAXA= 36000) NBOND= 2035(MAXB= 36000) NTHETA= 2398(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 2270(MAXT= 36000) NGRP= 431(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 2486(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2293(MAXA= 36000) NBOND= 1891(MAXB= 36000) NTHETA= 2326(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2323(MAXB= 36000) NTHETA= 2542(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2362(MAXA= 36000) NBOND= 1937(MAXB= 36000) NTHETA= 2349(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 2565(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2431(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 2372(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3079(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 2588(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2629(MAXA= 36000) NBOND= 2115(MAXB= 36000) NTHETA= 2438(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 2654(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 2454(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 2670(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2231(MAXB= 36000) NTHETA= 2496(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3451(MAXA= 36000) NBOND= 2663(MAXB= 36000) NTHETA= 2712(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 2565(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3658(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 2781(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3238(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 2641(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3886(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 2857(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3247(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 2644(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3895(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 2860(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 2715(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4108(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 2931(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4324(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 3003(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3880(MAXA= 36000) NBOND= 2949(MAXB= 36000) NTHETA= 2855(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4528(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3913(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 2866(MAXT= 36000) NGRP= 1027(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4561(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 1243(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3931(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 2872(MAXT= 36000) NGRP= 1033(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4579(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 1249(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 2892(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 2903(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 1280(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4126(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 2937(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4774(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 1314(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4135(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 2940(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4783(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4231(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 2972(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4879(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 3188(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3293(MAXB= 36000) NTHETA= 3027(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 3725(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4444(MAXA= 36000) NBOND= 3325(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5092(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4444(MAXA= 36000) NBOND= 3325(MAXB= 36000) NTHETA= 3043(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5092(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4450(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5098(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5119(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 3268(MAXT= 36000) NGRP= 1429(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(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= 4471(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 3052(MAXT= 36000) NGRP= 1213(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 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 0 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 2 atoms have been selected out of 4471 %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 4471 SELRPN: 2 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 1 atoms have been selected out of 4471 %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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 3 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 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 4471 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4471 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4471 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4471 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3429 atoms have been selected out of 4471 SELRPN: 3429 atoms have been selected out of 4471 SELRPN: 3429 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4471 SELRPN: 1042 atoms have been selected out of 4471 SELRPN: 1042 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10287 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9244 exclusions, 2702 interactions(1-4) and 6542 GB exclusions NBONDS: found 398301 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8307.917 grad(E)=16.270 E(BOND)=194.848 E(ANGL)=226.192 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1251.698 E(ELEC)=-10521.528 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8396.571 grad(E)=15.043 E(BOND)=199.451 E(ANGL)=232.867 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1243.479 E(ELEC)=-10613.240 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8529.211 grad(E)=14.534 E(BOND)=286.554 E(ANGL)=355.499 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1216.659 E(ELEC)=-10928.795 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8691.391 grad(E)=13.533 E(BOND)=409.781 E(ANGL)=279.888 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1196.471 E(ELEC)=-11118.403 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8758.855 grad(E)=13.812 E(BOND)=631.650 E(ANGL)=235.072 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1175.186 E(ELEC)=-11341.635 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8976.534 grad(E)=13.472 E(BOND)=670.812 E(ANGL)=237.835 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1180.711 E(ELEC)=-11606.764 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9114.956 grad(E)=14.953 E(BOND)=955.560 E(ANGL)=259.036 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1204.097 E(ELEC)=-12074.521 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9448.400 grad(E)=17.322 E(BOND)=815.551 E(ANGL)=315.654 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1262.417 E(ELEC)=-12382.893 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9449.813 grad(E)=16.854 E(BOND)=816.331 E(ANGL)=300.544 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1257.081 E(ELEC)=-12364.640 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9819.554 grad(E)=15.053 E(BOND)=770.334 E(ANGL)=290.542 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1308.822 E(ELEC)=-12730.124 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9819.611 grad(E)=15.001 E(BOND)=769.420 E(ANGL)=288.042 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1307.847 E(ELEC)=-12725.791 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9951.628 grad(E)=14.122 E(BOND)=541.459 E(ANGL)=272.110 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1296.299 E(ELEC)=-12602.367 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9959.450 grad(E)=13.504 E(BOND)=572.885 E(ANGL)=254.850 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1298.105 E(ELEC)=-12626.163 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10022.440 grad(E)=13.114 E(BOND)=493.189 E(ANGL)=238.935 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1294.533 E(ELEC)=-12589.968 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10037.980 grad(E)=13.428 E(BOND)=446.552 E(ANGL)=243.457 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1292.147 E(ELEC)=-12561.008 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10094.690 grad(E)=13.713 E(BOND)=384.116 E(ANGL)=319.270 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1274.700 E(ELEC)=-12613.648 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10096.995 grad(E)=13.417 E(BOND)=392.194 E(ANGL)=297.634 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1277.270 E(ELEC)=-12604.966 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10190.031 grad(E)=13.264 E(BOND)=352.266 E(ANGL)=291.108 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1267.104 E(ELEC)=-12641.381 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10276.833 grad(E)=14.099 E(BOND)=359.046 E(ANGL)=287.868 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1257.671 E(ELEC)=-12722.290 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10474.196 grad(E)=14.298 E(BOND)=493.713 E(ANGL)=265.751 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1227.298 E(ELEC)=-13001.830 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10476.322 grad(E)=14.563 E(BOND)=519.164 E(ANGL)=272.126 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1225.671 E(ELEC)=-13034.156 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 398696 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10487.398 grad(E)=15.467 E(BOND)=879.703 E(ANGL)=314.134 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1191.204 E(ELEC)=-13413.311 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10580.408 grad(E)=13.135 E(BOND)=663.434 E(ANGL)=241.658 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1204.393 E(ELEC)=-13230.765 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10614.637 grad(E)=12.997 E(BOND)=613.479 E(ANGL)=240.936 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1201.425 E(ELEC)=-13211.348 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-10650.165 grad(E)=13.289 E(BOND)=531.586 E(ANGL)=246.369 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1194.944 E(ELEC)=-13163.936 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10690.452 grad(E)=14.190 E(BOND)=474.066 E(ANGL)=305.620 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1207.117 E(ELEC)=-13218.127 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10699.919 grad(E)=13.430 E(BOND)=486.776 E(ANGL)=271.487 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1202.795 E(ELEC)=-13201.849 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10771.496 grad(E)=13.305 E(BOND)=458.671 E(ANGL)=276.576 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1220.519 E(ELEC)=-13268.134 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10788.223 grad(E)=13.659 E(BOND)=463.762 E(ANGL)=290.213 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1239.902 E(ELEC)=-13322.972 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10814.575 grad(E)=14.540 E(BOND)=442.471 E(ANGL)=272.659 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1252.487 E(ELEC)=-13323.064 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10839.420 grad(E)=13.219 E(BOND)=446.372 E(ANGL)=249.751 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1246.574 E(ELEC)=-13322.988 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10887.138 grad(E)=13.005 E(BOND)=467.333 E(ANGL)=246.365 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1252.912 E(ELEC)=-13394.620 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-10938.036 grad(E)=13.407 E(BOND)=583.536 E(ANGL)=261.350 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1277.447 E(ELEC)=-13601.241 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-10966.030 grad(E)=14.417 E(BOND)=710.840 E(ANGL)=278.152 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1331.733 E(ELEC)=-13827.627 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10995.019 grad(E)=13.348 E(BOND)=636.145 E(ANGL)=251.782 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1303.498 E(ELEC)=-13727.316 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11073.574 grad(E)=13.090 E(BOND)=562.314 E(ANGL)=245.556 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1333.486 E(ELEC)=-13755.801 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11081.638 grad(E)=13.374 E(BOND)=544.649 E(ANGL)=252.534 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1349.248 E(ELEC)=-13768.941 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399107 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11108.293 grad(E)=14.039 E(BOND)=502.850 E(ANGL)=308.778 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1396.496 E(ELEC)=-13857.289 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-11132.232 grad(E)=13.161 E(BOND)=508.234 E(ANGL)=264.956 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1375.000 E(ELEC)=-13821.293 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11176.362 grad(E)=13.012 E(BOND)=460.401 E(ANGL)=253.002 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1372.115 E(ELEC)=-13802.751 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4471 X-PLOR> vector do (refx=x) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1675 atoms have been selected out of 4471 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4471 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4471 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4471 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4471 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4471 SELRPN: 0 atoms have been selected out of 4471 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13413 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9244 exclusions, 2702 interactions(1-4) and 6542 GB exclusions NBONDS: found 399102 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 =-11176.362 grad(E)=13.012 E(BOND)=460.401 E(ANGL)=253.002 | | E(DIHE)=494.733 E(IMPR)=25.037 E(VDW )=1372.115 E(ELEC)=-13802.751 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11114.014 grad(E)=12.963 E(BOND)=451.388 E(ANGL)=251.700 | | E(DIHE)=494.687 E(IMPR)=100.243 E(VDW )=1370.316 E(ELEC)=-13803.375 | | E(HARM)=0.001 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=19.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11176.924 grad(E)=12.997 E(BOND)=460.005 E(ANGL)=252.945 | | E(DIHE)=494.731 E(IMPR)=25.038 E(VDW )=1372.037 E(ELEC)=-13802.778 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=19.876 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11107.932 grad(E)=13.121 E(BOND)=455.661 E(ANGL)=252.320 | | E(DIHE)=494.709 E(IMPR)=100.217 E(VDW )=1371.176 E(ELEC)=-13803.077 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=19.848 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11177.053 grad(E)=12.994 E(BOND)=459.915 E(ANGL)=252.932 | | E(DIHE)=494.731 E(IMPR)=25.038 E(VDW )=1372.019 E(ELEC)=-13802.785 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=19.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11134.063 grad(E)=13.100 E(BOND)=457.779 E(ANGL)=252.626 | | E(DIHE)=494.720 E(IMPR)=71.065 E(VDW )=1371.597 E(ELEC)=-13802.931 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=19.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11177.103 grad(E)=12.992 E(BOND)=459.879 E(ANGL)=252.927 | | E(DIHE)=494.731 E(IMPR)=25.038 E(VDW )=1372.012 E(ELEC)=-13802.787 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=19.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.597 grad(E)=12.953 E(BOND)=458.827 E(ANGL)=252.776 | | E(DIHE)=494.725 E(IMPR)=25.040 E(VDW )=1371.805 E(ELEC)=-13802.859 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=19.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.320 grad(E)=13.120 E(BOND)=458.303 E(ANGL)=252.701 | | E(DIHE)=494.723 E(IMPR)=71.064 E(VDW )=1371.701 E(ELEC)=-13802.895 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.600 grad(E)=12.953 E(BOND)=458.825 E(ANGL)=252.776 | | E(DIHE)=494.725 E(IMPR)=25.040 E(VDW )=1371.804 E(ELEC)=-13802.859 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=19.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.972 grad(E)=12.943 E(BOND)=458.564 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.135 grad(E)=13.125 E(BOND)=458.433 E(ANGL)=252.720 | | E(DIHE)=494.723 E(IMPR)=71.063 E(VDW )=1371.727 E(ELEC)=-13802.886 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.972 grad(E)=12.943 E(BOND)=458.564 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.042 grad(E)=13.127 E(BOND)=458.498 E(ANGL)=252.729 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.740 E(ELEC)=-13802.881 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.972 grad(E)=12.943 E(BOND)=458.564 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.996 grad(E)=13.128 E(BOND)=458.531 E(ANGL)=252.734 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.746 E(ELEC)=-13802.879 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.972 grad(E)=12.943 E(BOND)=458.564 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.973 grad(E)=13.129 E(BOND)=458.547 E(ANGL)=252.736 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.749 E(ELEC)=-13802.878 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.972 grad(E)=12.943 E(BOND)=458.564 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.961 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.972 grad(E)=12.943 E(BOND)=458.564 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.975 grad(E)=12.943 E(BOND)=458.562 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.752 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.979 grad(E)=12.943 E(BOND)=458.559 E(ANGL)=252.738 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.981 grad(E)=12.943 E(BOND)=458.557 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.982 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.961 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.982 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.982 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13413 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11116.559 grad(E)=12.897 E(BOND)=449.613 E(ANGL)=251.440 | | E(DIHE)=494.678 E(IMPR)=100.254 E(VDW )=1369.948 E(ELEC)=-13803.502 | | E(HARM)=0.001 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=19.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11133.516 grad(E)=13.115 E(BOND)=458.165 E(ANGL)=252.681 | | E(DIHE)=494.722 E(IMPR)=71.064 E(VDW )=1371.673 E(ELEC)=-13802.904 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.962 grad(E)=13.129 E(BOND)=458.555 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11132.960 grad(E)=13.129 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=71.063 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4471 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4471 atoms have been selected out of 4471 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1675 atoms have been selected out of 4471 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90879 4.26885 -26.59601 velocity [A/ps] : -0.01644 0.00769 -0.00998 ang. mom. [amu A/ps] : 84624.21954 4311.66891 -52864.13300 kin. ener. [Kcal/mol] : 0.11461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90879 4.26885 -26.59601 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)=-9871.887 E(kin)=1307.095 temperature=98.078 | | Etotal =-11178.983 grad(E)=12.943 E(BOND)=458.556 E(ANGL)=252.737 | | E(DIHE)=494.724 E(IMPR)=25.040 E(VDW )=1371.751 E(ELEC)=-13802.877 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=19.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9832.399 E(kin)=1355.137 temperature=101.683 | | Etotal =-11187.536 grad(E)=14.162 E(BOND)=643.292 E(ANGL)=428.827 | | E(DIHE)=470.522 E(IMPR)=88.338 E(VDW )=1019.943 E(ELEC)=-14445.182 | | E(HARM)=592.031 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=13.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9720.914 E(kin)=1353.161 temperature=101.535 | | Etotal =-11074.075 grad(E)=14.142 E(BOND)=580.636 E(ANGL)=368.820 | | E(DIHE)=476.109 E(IMPR)=93.766 E(VDW )=1026.612 E(ELEC)=-14164.428 | | E(HARM)=532.621 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=10.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.318 E(kin)=92.380 temperature=6.932 | | Etotal =103.844 grad(E)=1.402 E(BOND)=54.137 E(ANGL)=47.028 | | E(DIHE)=7.467 E(IMPR)=14.099 E(VDW )=102.563 E(ELEC)=181.856 | | E(HARM)=233.109 E(CDIH)=0.450 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 | ------------------------------------------------------------------------------- NBONDS: found 399720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10107.162 E(kin)=1361.089 temperature=102.129 | | Etotal =-11468.251 grad(E)=14.446 E(BOND)=579.852 E(ANGL)=414.292 | | E(DIHE)=460.869 E(IMPR)=104.505 E(VDW )=1019.885 E(ELEC)=-14669.163 | | E(HARM)=608.001 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=12.112 | | 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)=-9978.363 E(kin)=1379.417 temperature=103.505 | | Etotal =-11357.780 grad(E)=13.574 E(BOND)=577.926 E(ANGL)=411.329 | | E(DIHE)=466.422 E(IMPR)=92.725 E(VDW )=1035.011 E(ELEC)=-14593.043 | | E(HARM)=637.594 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=13.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.959 E(kin)=60.920 temperature=4.571 | | Etotal =94.003 grad(E)=1.178 E(BOND)=49.108 E(ANGL)=35.486 | | E(DIHE)=2.226 E(IMPR)=9.279 E(VDW )=24.842 E(ELEC)=58.997 | | E(HARM)=14.499 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=1.203 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9849.639 E(kin)=1366.289 temperature=102.520 | | Etotal =-11215.927 grad(E)=13.858 E(BOND)=579.281 E(ANGL)=390.075 | | E(DIHE)=471.266 E(IMPR)=93.246 E(VDW )=1030.811 E(ELEC)=-14378.735 | | E(HARM)=585.108 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=11.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.072 E(kin)=79.341 temperature=5.953 | | Etotal =173.009 grad(E)=1.326 E(BOND)=51.701 E(ANGL)=46.767 | | E(DIHE)=7.336 E(IMPR)=11.946 E(VDW )=74.738 E(ELEC)=253.385 | | E(HARM)=173.291 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=3.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10202.737 E(kin)=1362.976 temperature=102.271 | | Etotal =-11565.713 grad(E)=12.448 E(BOND)=533.471 E(ANGL)=364.535 | | E(DIHE)=469.450 E(IMPR)=98.780 E(VDW )=1005.834 E(ELEC)=-14636.178 | | E(HARM)=584.045 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=13.148 | | 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)=-10172.481 E(kin)=1347.745 temperature=101.128 | | Etotal =-11520.226 grad(E)=13.051 E(BOND)=557.192 E(ANGL)=390.863 | | E(DIHE)=464.988 E(IMPR)=109.882 E(VDW )=1018.331 E(ELEC)=-14644.943 | | E(HARM)=568.519 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=13.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.138 E(kin)=49.344 temperature=3.703 | | Etotal =48.121 grad(E)=0.996 E(BOND)=41.569 E(ANGL)=26.486 | | E(DIHE)=3.239 E(IMPR)=8.880 E(VDW )=13.179 E(ELEC)=18.609 | | E(HARM)=14.113 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=2.381 | | 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)=-9957.253 E(kin)=1360.108 temperature=102.056 | | Etotal =-11317.360 grad(E)=13.589 E(BOND)=571.918 E(ANGL)=390.337 | | E(DIHE)=469.173 E(IMPR)=98.791 E(VDW )=1026.651 E(ELEC)=-14467.471 | | E(HARM)=579.578 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=12.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.279 E(kin)=71.307 temperature=5.351 | | Etotal =203.234 grad(E)=1.283 E(BOND)=49.663 E(ANGL)=41.135 | | E(DIHE)=6.938 E(IMPR)=13.525 E(VDW )=61.777 E(ELEC)=242.211 | | E(HARM)=141.942 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=3.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 399202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10234.305 E(kin)=1316.138 temperature=98.757 | | Etotal =-11550.443 grad(E)=12.632 E(BOND)=554.680 E(ANGL)=367.603 | | E(DIHE)=480.657 E(IMPR)=96.106 E(VDW )=1036.589 E(ELEC)=-14675.728 | | E(HARM)=575.593 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=11.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10222.697 E(kin)=1337.500 temperature=100.359 | | Etotal =-11560.197 grad(E)=12.966 E(BOND)=549.541 E(ANGL)=371.085 | | E(DIHE)=476.367 E(IMPR)=97.374 E(VDW )=1017.074 E(ELEC)=-14646.404 | | E(HARM)=561.705 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=11.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.900 E(kin)=38.468 temperature=2.886 | | Etotal =37.456 grad(E)=0.813 E(BOND)=37.580 E(ANGL)=18.636 | | E(DIHE)=2.776 E(IMPR)=5.724 E(VDW )=13.806 E(ELEC)=17.817 | | E(HARM)=12.900 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=0.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10023.614 E(kin)=1354.456 temperature=101.632 | | Etotal =-11378.070 grad(E)=13.433 E(BOND)=566.324 E(ANGL)=385.524 | | E(DIHE)=470.972 E(IMPR)=98.437 E(VDW )=1024.257 E(ELEC)=-14512.205 | | E(HARM)=575.110 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=12.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.397 E(kin)=65.417 temperature=4.909 | | Etotal =205.878 grad(E)=1.214 E(BOND)=47.925 E(ANGL)=37.754 | | E(DIHE)=6.909 E(IMPR)=12.073 E(VDW )=54.103 E(ELEC)=223.790 | | E(HARM)=123.337 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=2.768 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90423 4.26619 -26.59704 velocity [A/ps] : -0.02740 0.03961 -0.01629 ang. mom. [amu A/ps] : -30760.64519 48418.33333 -90286.68652 kin. ener. [Kcal/mol] : 0.69048 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: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1675 atoms have been selected out of 4471 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90423 4.26619 -26.59704 velocity [A/ps] : -0.00348 0.05461 -0.00805 ang. mom. [amu A/ps] :-297708.78685-356699.56235 -82013.86382 kin. ener. [Kcal/mol] : 0.81733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90423 4.26619 -26.59704 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)=-9468.306 E(kin)=2657.729 temperature=199.423 | | Etotal =-12126.036 grad(E)=12.476 E(BOND)=554.680 E(ANGL)=367.603 | | E(DIHE)=480.657 E(IMPR)=96.106 E(VDW )=1036.589 E(ELEC)=-14675.728 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=11.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7746.812 E(kin)=2453.577 temperature=184.104 | | Etotal =-10200.389 grad(E)=22.298 E(BOND)=1162.259 E(ANGL)=708.842 | | E(DIHE)=459.467 E(IMPR)=97.421 E(VDW )=917.121 E(ELEC)=-14473.894 | | E(HARM)=906.541 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=18.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8430.665 E(kin)=2385.127 temperature=178.968 | | Etotal =-10815.791 grad(E)=19.608 E(BOND)=894.050 E(ANGL)=580.040 | | E(DIHE)=467.887 E(IMPR)=94.857 E(VDW )=995.586 E(ELEC)=-14603.549 | | E(HARM)=739.544 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=14.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=558.510 E(kin)=183.861 temperature=13.796 | | Etotal =480.552 grad(E)=2.269 E(BOND)=107.421 E(ANGL)=94.395 | | E(DIHE)=6.467 E(IMPR)=5.718 E(VDW )=57.760 E(ELEC)=113.785 | | E(HARM)=334.052 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=3.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7782.481 E(kin)=2624.625 temperature=196.939 | | Etotal =-10407.106 grad(E)=22.451 E(BOND)=964.647 E(ANGL)=755.488 | | E(DIHE)=452.538 E(IMPR)=108.644 E(VDW )=1039.664 E(ELEC)=-14639.431 | | E(HARM)=890.902 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=18.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7752.484 E(kin)=2677.813 temperature=200.930 | | Etotal =-10430.297 grad(E)=21.028 E(BOND)=961.793 E(ANGL)=661.988 | | E(DIHE)=451.614 E(IMPR)=99.187 E(VDW )=992.350 E(ELEC)=-14524.807 | | E(HARM)=907.489 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=18.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.363 E(kin)=133.940 temperature=10.050 | | Etotal =130.196 grad(E)=1.643 E(BOND)=98.829 E(ANGL)=76.040 | | E(DIHE)=3.126 E(IMPR)=4.413 E(VDW )=42.624 E(ELEC)=82.664 | | E(HARM)=24.364 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8091.575 E(kin)=2531.470 temperature=189.949 | | Etotal =-10623.044 grad(E)=20.318 E(BOND)=927.922 E(ANGL)=621.014 | | E(DIHE)=459.751 E(IMPR)=97.022 E(VDW )=993.968 E(ELEC)=-14564.178 | | E(HARM)=823.517 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=16.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=520.812 E(kin)=217.460 temperature=16.317 | | Etotal =401.363 grad(E)=2.104 E(BOND)=108.630 E(ANGL)=95.000 | | E(DIHE)=9.592 E(IMPR)=5.547 E(VDW )=50.785 E(ELEC)=106.959 | | E(HARM)=251.284 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7873.173 E(kin)=2775.740 temperature=208.278 | | Etotal =-10648.912 grad(E)=19.662 E(BOND)=879.051 E(ANGL)=617.379 | | E(DIHE)=468.058 E(IMPR)=98.303 E(VDW )=987.739 E(ELEC)=-14565.078 | | E(HARM)=847.749 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=15.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7831.814 E(kin)=2683.213 temperature=201.335 | | Etotal =-10515.027 grad(E)=20.821 E(BOND)=947.738 E(ANGL)=655.247 | | E(DIHE)=456.961 E(IMPR)=96.010 E(VDW )=1025.738 E(ELEC)=-14541.524 | | E(HARM)=825.234 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=17.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.119 E(kin)=108.954 temperature=8.175 | | Etotal =109.644 grad(E)=1.311 E(BOND)=82.112 E(ANGL)=56.721 | | E(DIHE)=6.046 E(IMPR)=5.174 E(VDW )=18.174 E(ELEC)=44.576 | | E(HARM)=30.536 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8004.988 E(kin)=2582.051 temperature=193.744 | | Etotal =-10587.039 grad(E)=20.486 E(BOND)=934.527 E(ANGL)=632.425 | | E(DIHE)=458.821 E(IMPR)=96.685 E(VDW )=1004.558 E(ELEC)=-14556.627 | | E(HARM)=824.089 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=16.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=443.012 E(kin)=201.493 temperature=15.119 | | Etotal =337.631 grad(E)=1.892 E(BOND)=101.004 E(ANGL)=85.730 | | E(DIHE)=8.675 E(IMPR)=5.447 E(VDW )=45.319 E(ELEC)=91.669 | | E(HARM)=205.930 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=3.415 | | 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 399644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7903.519 E(kin)=2596.386 temperature=194.820 | | Etotal =-10499.906 grad(E)=20.915 E(BOND)=969.254 E(ANGL)=599.124 | | E(DIHE)=479.546 E(IMPR)=100.698 E(VDW )=1058.055 E(ELEC)=-14495.357 | | E(HARM)=770.716 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=16.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7925.048 E(kin)=2668.449 temperature=200.227 | | Etotal =-10593.497 grad(E)=20.657 E(BOND)=933.745 E(ANGL)=625.643 | | E(DIHE)=474.738 E(IMPR)=97.314 E(VDW )=990.205 E(ELEC)=-14556.252 | | E(HARM)=824.065 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=15.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.042 E(kin)=80.946 temperature=6.074 | | Etotal =78.642 grad(E)=0.886 E(BOND)=74.272 E(ANGL)=40.201 | | E(DIHE)=2.872 E(IMPR)=1.237 E(VDW )=20.046 E(ELEC)=55.575 | | E(HARM)=28.670 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=1.040 | | 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)=-7985.003 E(kin)=2603.650 temperature=195.365 | | Etotal =-10588.653 grad(E)=20.529 E(BOND)=934.332 E(ANGL)=630.730 | | E(DIHE)=462.800 E(IMPR)=96.842 E(VDW )=1000.970 E(ELEC)=-14556.533 | | E(HARM)=824.083 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=16.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=385.406 E(kin)=182.996 temperature=13.731 | | Etotal =295.042 grad(E)=1.699 E(BOND)=95.029 E(ANGL)=76.973 | | E(DIHE)=10.296 E(IMPR)=4.765 E(VDW )=40.981 E(ELEC)=84.111 | | E(HARM)=178.916 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89745 4.26726 -26.59941 velocity [A/ps] : -0.03156 0.00838 -0.00406 ang. mom. [amu A/ps] : 17333.89299 104269.41122 36804.29221 kin. ener. [Kcal/mol] : 0.28932 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: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1675 atoms have been selected out of 4471 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89745 4.26726 -26.59941 velocity [A/ps] : 0.00015 -0.02257 0.02144 ang. mom. [amu A/ps] : -6364.99723-264541.39234 -54534.53003 kin. ener. [Kcal/mol] : 0.25886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89745 4.26726 -26.59941 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)=-7148.255 E(kin)=4122.367 temperature=309.322 | | Etotal =-11270.621 grad(E)=20.497 E(BOND)=969.254 E(ANGL)=599.124 | | E(DIHE)=479.546 E(IMPR)=100.698 E(VDW )=1058.055 E(ELEC)=-14495.357 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=16.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5174.567 E(kin)=3785.478 temperature=284.044 | | Etotal =-8960.045 grad(E)=28.335 E(BOND)=1594.126 E(ANGL)=937.372 | | E(DIHE)=467.676 E(IMPR)=109.570 E(VDW )=943.550 E(ELEC)=-14302.657 | | E(HARM)=1267.398 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=19.315 | | 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)=-6029.800 E(kin)=3672.212 temperature=275.545 | | Etotal =-9702.012 grad(E)=26.118 E(BOND)=1341.472 E(ANGL)=830.352 | | E(DIHE)=473.423 E(IMPR)=101.637 E(VDW )=1004.283 E(ELEC)=-14452.936 | | E(HARM)=979.377 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=17.963 | | 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 50 steps ----------------------- | E(kin)+E(total)=655.020 E(kin)=182.456 temperature=13.691 | | Etotal =594.733 grad(E)=1.828 E(BOND)=116.102 E(ANGL)=94.856 | | E(DIHE)=3.348 E(IMPR)=4.545 E(VDW )=40.360 E(ELEC)=91.027 | | E(HARM)=438.571 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5259.906 E(kin)=3935.665 temperature=295.313 | | Etotal =-9195.572 grad(E)=28.722 E(BOND)=1431.506 E(ANGL)=1016.529 | | E(DIHE)=462.936 E(IMPR)=117.924 E(VDW )=1100.099 E(ELEC)=-14518.775 | | E(HARM)=1171.382 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=21.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5214.762 E(kin)=4017.660 temperature=301.466 | | Etotal =-9232.423 grad(E)=27.596 E(BOND)=1451.832 E(ANGL)=911.081 | | E(DIHE)=464.631 E(IMPR)=107.639 E(VDW )=1013.928 E(ELEC)=-14346.323 | | E(HARM)=1146.175 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=16.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.678 E(kin)=122.287 temperature=9.176 | | Etotal =120.739 grad(E)=1.185 E(BOND)=82.496 E(ANGL)=71.262 | | E(DIHE)=2.438 E(IMPR)=3.274 E(VDW )=62.870 E(ELEC)=100.021 | | E(HARM)=31.455 E(CDIH)=1.263 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 100 steps ----------------------------- | E(kin)+E(total)=-5622.281 E(kin)=3844.936 temperature=288.505 | | Etotal =-9467.217 grad(E)=26.857 E(BOND)=1396.652 E(ANGL)=870.716 | | E(DIHE)=469.027 E(IMPR)=104.638 E(VDW )=1009.106 E(ELEC)=-14399.629 | | E(HARM)=1062.776 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=17.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=617.471 E(kin)=232.284 temperature=17.429 | | Etotal =489.154 grad(E)=1.709 E(BOND)=114.837 E(ANGL)=93.099 | | E(DIHE)=5.282 E(IMPR)=4.970 E(VDW )=53.047 E(ELEC)=109.484 | | E(HARM)=321.905 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5205.139 E(kin)=4038.125 temperature=303.001 | | Etotal =-9243.264 grad(E)=26.896 E(BOND)=1386.457 E(ANGL)=890.815 | | E(DIHE)=462.012 E(IMPR)=118.460 E(VDW )=987.674 E(ELEC)=-14250.866 | | E(HARM)=1138.837 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=21.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5232.582 E(kin)=3990.187 temperature=299.404 | | Etotal =-9222.769 grad(E)=27.500 E(BOND)=1442.214 E(ANGL)=907.315 | | E(DIHE)=459.600 E(IMPR)=112.845 E(VDW )=1036.699 E(ELEC)=-14339.133 | | E(HARM)=1136.653 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=19.154 | | 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)=17.144 E(kin)=101.361 temperature=7.606 | | Etotal =99.462 grad(E)=1.039 E(BOND)=73.125 E(ANGL)=59.016 | | E(DIHE)=2.575 E(IMPR)=4.822 E(VDW )=27.084 E(ELEC)=65.851 | | E(HARM)=17.481 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5492.381 E(kin)=3893.353 temperature=292.138 | | Etotal =-9385.734 grad(E)=27.071 E(BOND)=1411.839 E(ANGL)=882.916 | | E(DIHE)=465.885 E(IMPR)=107.374 E(VDW )=1018.303 E(ELEC)=-14379.464 | | E(HARM)=1087.402 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=17.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=536.680 E(kin)=209.961 temperature=15.754 | | Etotal =419.632 grad(E)=1.548 E(BOND)=105.049 E(ANGL)=85.070 | | E(DIHE)=6.369 E(IMPR)=6.259 E(VDW )=47.851 E(ELEC)=101.242 | | E(HARM)=265.323 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5319.764 E(kin)=3995.636 temperature=299.813 | | Etotal =-9315.400 grad(E)=27.049 E(BOND)=1475.393 E(ANGL)=855.512 | | E(DIHE)=475.273 E(IMPR)=105.408 E(VDW )=1097.461 E(ELEC)=-14376.503 | | E(HARM)=1034.994 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=14.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5223.917 E(kin)=4017.534 temperature=301.456 | | Etotal =-9241.452 grad(E)=27.508 E(BOND)=1438.705 E(ANGL)=896.075 | | E(DIHE)=469.049 E(IMPR)=110.549 E(VDW )=973.075 E(ELEC)=-14290.459 | | E(HARM)=1138.747 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=20.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.596 E(kin)=71.481 temperature=5.364 | | Etotal =89.860 grad(E)=0.687 E(BOND)=59.438 E(ANGL)=41.304 | | E(DIHE)=5.576 E(IMPR)=3.075 E(VDW )=60.007 E(ELEC)=67.411 | | E(HARM)=54.420 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5425.265 E(kin)=3924.398 temperature=294.468 | | Etotal =-9349.664 grad(E)=27.180 E(BOND)=1418.556 E(ANGL)=886.206 | | E(DIHE)=466.676 E(IMPR)=108.168 E(VDW )=1006.996 E(ELEC)=-14357.213 | | E(HARM)=1100.238 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=18.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=479.662 E(kin)=192.955 temperature=14.478 | | Etotal =371.470 grad(E)=1.397 E(BOND)=96.411 E(ANGL)=76.724 | | E(DIHE)=6.330 E(IMPR)=5.800 E(VDW )=54.782 E(ELEC)=101.532 | | E(HARM)=232.448 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=3.452 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89662 4.26570 -26.59729 velocity [A/ps] : 0.00334 0.03997 -0.02408 ang. mom. [amu A/ps] : 112583.89569 -25397.95581 275844.60321 kin. ener. [Kcal/mol] : 0.58474 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: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1675 atoms have been selected out of 4471 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89662 4.26570 -26.59729 velocity [A/ps] : -0.02484 0.02894 0.01239 ang. mom. [amu A/ps] : 27380.97819 -91597.99139 -46143.92596 kin. ener. [Kcal/mol] : 0.42958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89662 4.26570 -26.59729 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)=-5006.187 E(kin)=5344.207 temperature=401.003 | | Etotal =-10350.395 grad(E)=26.600 E(BOND)=1475.393 E(ANGL)=855.512 | | E(DIHE)=475.273 E(IMPR)=105.408 E(VDW )=1097.461 E(ELEC)=-14376.503 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=14.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2405.964 E(kin)=5173.115 temperature=388.165 | | Etotal =-7579.080 grad(E)=33.291 E(BOND)=2027.483 E(ANGL)=1207.071 | | E(DIHE)=457.975 E(IMPR)=115.465 E(VDW )=933.818 E(ELEC)=-14009.501 | | E(HARM)=1652.893 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=30.428 | | 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)=-3559.960 E(kin)=4902.721 temperature=367.876 | | Etotal =-8462.681 grad(E)=31.303 E(BOND)=1791.317 E(ANGL)=1121.892 | | E(DIHE)=463.753 E(IMPR)=112.302 E(VDW )=1038.433 E(ELEC)=-14238.583 | | E(HARM)=1222.613 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=22.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=865.745 E(kin)=198.157 temperature=14.869 | | Etotal =790.270 grad(E)=1.613 E(BOND)=138.706 E(ANGL)=106.110 | | E(DIHE)=7.445 E(IMPR)=2.452 E(VDW )=80.565 E(ELEC)=124.165 | | E(HARM)=566.281 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2605.360 E(kin)=5264.528 temperature=395.024 | | Etotal =-7869.888 grad(E)=33.901 E(BOND)=1910.362 E(ANGL)=1336.608 | | E(DIHE)=451.031 E(IMPR)=116.317 E(VDW )=1074.789 E(ELEC)=-14196.995 | | E(HARM)=1415.650 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=20.336 | | 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)=-2507.075 E(kin)=5368.607 temperature=402.834 | | Etotal =-7875.683 grad(E)=32.944 E(BOND)=1945.923 E(ANGL)=1208.284 | | E(DIHE)=455.079 E(IMPR)=117.703 E(VDW )=1012.263 E(ELEC)=-14075.601 | | E(HARM)=1436.609 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.533 E(kin)=100.912 temperature=7.572 | | Etotal =115.644 grad(E)=0.923 E(BOND)=62.056 E(ANGL)=69.943 | | E(DIHE)=2.408 E(IMPR)=1.680 E(VDW )=44.631 E(ELEC)=75.475 | | E(HARM)=54.657 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=3.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3033.518 E(kin)=5135.664 temperature=385.355 | | Etotal =-8169.182 grad(E)=32.124 E(BOND)=1868.620 E(ANGL)=1165.088 | | E(DIHE)=459.416 E(IMPR)=115.003 E(VDW )=1025.348 E(ELEC)=-14157.092 | | E(HARM)=1329.611 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=22.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=808.941 E(kin)=281.047 temperature=21.088 | | Etotal =636.468 grad(E)=1.549 E(BOND)=132.367 E(ANGL)=99.707 | | E(DIHE)=7.030 E(IMPR)=3.422 E(VDW )=66.427 E(ELEC)=131.139 | | E(HARM)=416.268 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2563.457 E(kin)=5250.791 temperature=393.994 | | Etotal =-7814.248 grad(E)=33.177 E(BOND)=1950.424 E(ANGL)=1221.479 | | E(DIHE)=460.257 E(IMPR)=114.245 E(VDW )=1007.207 E(ELEC)=-14003.687 | | E(HARM)=1417.584 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=15.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.680 E(kin)=5321.942 temperature=399.332 | | Etotal =-7946.622 grad(E)=32.732 E(BOND)=1921.945 E(ANGL)=1202.105 | | E(DIHE)=456.016 E(IMPR)=114.927 E(VDW )=1035.987 E(ELEC)=-14101.316 | | E(HARM)=1398.277 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=22.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.747 E(kin)=91.364 temperature=6.855 | | Etotal =97.543 grad(E)=0.824 E(BOND)=67.123 E(ANGL)=62.167 | | E(DIHE)=4.045 E(IMPR)=2.646 E(VDW )=35.349 E(ELEC)=66.924 | | E(HARM)=15.469 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2897.239 E(kin)=5197.757 temperature=390.014 | | Etotal =-8094.995 grad(E)=32.326 E(BOND)=1886.395 E(ANGL)=1177.427 | | E(DIHE)=458.283 E(IMPR)=114.978 E(VDW )=1028.894 E(ELEC)=-14138.500 | | E(HARM)=1352.500 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=22.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=688.242 E(kin)=251.300 temperature=18.856 | | Etotal =533.142 grad(E)=1.382 E(BOND)=117.535 E(ANGL)=90.666 | | E(DIHE)=6.401 E(IMPR)=3.185 E(VDW )=58.167 E(ELEC)=116.830 | | E(HARM)=341.536 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=3.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2657.769 E(kin)=5408.941 temperature=405.860 | | Etotal =-8066.710 grad(E)=31.733 E(BOND)=1876.964 E(ANGL)=1159.318 | | E(DIHE)=466.529 E(IMPR)=108.110 E(VDW )=1123.251 E(ELEC)=-14164.097 | | E(HARM)=1331.990 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=27.279 | | 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)=-2620.677 E(kin)=5349.423 temperature=401.395 | | Etotal =-7970.100 grad(E)=32.688 E(BOND)=1922.122 E(ANGL)=1186.473 | | E(DIHE)=463.972 E(IMPR)=110.356 E(VDW )=993.577 E(ELEC)=-14074.901 | | E(HARM)=1402.115 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=23.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.972 E(kin)=73.109 temperature=5.486 | | Etotal =77.098 grad(E)=0.771 E(BOND)=47.283 E(ANGL)=56.499 | | E(DIHE)=1.981 E(IMPR)=3.080 E(VDW )=51.703 E(ELEC)=47.975 | | E(HARM)=31.942 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=5.659 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2828.098 E(kin)=5235.674 temperature=392.859 | | Etotal =-8063.772 grad(E)=32.417 E(BOND)=1895.327 E(ANGL)=1179.688 | | E(DIHE)=459.705 E(IMPR)=113.822 E(VDW )=1020.065 E(ELEC)=-14122.600 | | E(HARM)=1364.903 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=22.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=608.227 E(kin)=230.246 temperature=17.276 | | Etotal =466.466 grad(E)=1.267 E(BOND)=105.636 E(ANGL)=83.538 | | E(DIHE)=6.147 E(IMPR)=3.740 E(VDW )=58.649 E(ELEC)=107.568 | | E(HARM)=296.988 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.89731 4.26422 -26.60230 velocity [A/ps] : 0.04147 0.06451 -0.05343 ang. mom. [amu A/ps] :-104415.22410 -25642.25734 205198.26645 kin. ener. [Kcal/mol] : 2.33399 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: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1675 atoms have been selected out of 4471 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.89731 4.26422 -26.60230 velocity [A/ps] : 0.01794 0.00643 0.00492 ang. mom. [amu A/ps] : -87649.89449 -27991.32843-114042.71177 kin. ener. [Kcal/mol] : 0.10348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.89731 4.26422 -26.60230 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)=-2734.023 E(kin)=6664.677 temperature=500.085 | | Etotal =-9398.701 grad(E)=31.222 E(BOND)=1876.964 E(ANGL)=1159.318 | | E(DIHE)=466.529 E(IMPR)=108.110 E(VDW )=1123.251 E(ELEC)=-14164.097 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=27.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=153.618 E(kin)=6357.324 temperature=477.022 | | Etotal =-6203.707 grad(E)=38.319 E(BOND)=2633.928 E(ANGL)=1555.334 | | E(DIHE)=446.923 E(IMPR)=118.739 E(VDW )=856.904 E(ELEC)=-13738.962 | | E(HARM)=1903.228 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=16.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1139.198 E(kin)=6185.502 temperature=464.130 | | Etotal =-7324.700 grad(E)=35.423 E(BOND)=2234.830 E(ANGL)=1374.872 | | E(DIHE)=458.543 E(IMPR)=104.628 E(VDW )=1005.975 E(ELEC)=-13956.921 | | E(HARM)=1419.097 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=31.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=969.532 E(kin)=223.000 temperature=16.733 | | Etotal =895.848 grad(E)=1.672 E(BOND)=155.621 E(ANGL)=117.937 | | E(DIHE)=6.364 E(IMPR)=6.252 E(VDW )=124.607 E(ELEC)=183.373 | | E(HARM)=650.464 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=8.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=178.961 E(kin)=6587.084 temperature=494.263 | | Etotal =-6408.123 grad(E)=37.872 E(BOND)=2404.444 E(ANGL)=1607.741 | | E(DIHE)=445.825 E(IMPR)=122.517 E(VDW )=1093.893 E(ELEC)=-13899.038 | | E(HARM)=1784.628 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=28.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=139.390 E(kin)=6665.244 temperature=500.127 | | Etotal =-6525.854 grad(E)=37.232 E(BOND)=2424.076 E(ANGL)=1532.278 | | E(DIHE)=448.118 E(IMPR)=117.711 E(VDW )=975.688 E(ELEC)=-13793.496 | | E(HARM)=1740.462 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=25.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.954 E(kin)=105.092 temperature=7.886 | | Etotal =111.995 grad(E)=0.708 E(BOND)=87.815 E(ANGL)=60.418 | | E(DIHE)=2.716 E(IMPR)=3.115 E(VDW )=78.958 E(ELEC)=91.251 | | E(HARM)=66.487 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-499.904 E(kin)=6425.373 temperature=482.128 | | Etotal =-6925.277 grad(E)=36.328 E(BOND)=2329.453 E(ANGL)=1453.575 | | E(DIHE)=453.330 E(IMPR)=111.170 E(VDW )=990.831 E(ELEC)=-13875.208 | | E(HARM)=1579.779 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=28.508 | | 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 100 steps ----------------------- | E(kin)+E(total)=938.134 E(kin)=296.521 temperature=22.250 | | Etotal =753.048 grad(E)=1.571 E(BOND)=157.855 E(ANGL)=122.368 | | E(DIHE)=7.149 E(IMPR)=8.197 E(VDW )=105.404 E(ELEC)=166.292 | | E(HARM)=489.470 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=91.889 E(kin)=6709.087 temperature=503.417 | | Etotal =-6617.198 grad(E)=36.656 E(BOND)=2294.577 E(ANGL)=1490.164 | | E(DIHE)=462.856 E(IMPR)=118.345 E(VDW )=975.690 E(ELEC)=-13662.821 | | E(HARM)=1676.361 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=24.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=159.851 E(kin)=6679.669 temperature=501.210 | | Etotal =-6519.817 grad(E)=37.271 E(BOND)=2410.672 E(ANGL)=1496.334 | | E(DIHE)=456.791 E(IMPR)=117.434 E(VDW )=1031.989 E(ELEC)=-13762.422 | | E(HARM)=1695.403 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=29.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.353 E(kin)=83.982 temperature=6.302 | | Etotal =93.782 grad(E)=0.565 E(BOND)=78.785 E(ANGL)=53.243 | | E(DIHE)=6.750 E(IMPR)=6.290 E(VDW )=44.083 E(ELEC)=60.731 | | E(HARM)=44.637 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=7.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-279.986 E(kin)=6510.138 temperature=488.489 | | Etotal =-6790.124 grad(E)=36.642 E(BOND)=2356.526 E(ANGL)=1467.828 | | E(DIHE)=454.484 E(IMPR)=113.258 E(VDW )=1004.551 E(ELEC)=-13837.613 | | E(HARM)=1618.321 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=28.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=827.077 E(kin)=274.478 temperature=20.595 | | Etotal =646.157 grad(E)=1.396 E(BOND)=141.940 E(ANGL)=106.460 | | E(DIHE)=7.206 E(IMPR)=8.167 E(VDW )=91.820 E(ELEC)=149.972 | | E(HARM)=404.173 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=7.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-46.864 E(kin)=6621.990 temperature=496.882 | | Etotal =-6668.854 grad(E)=36.731 E(BOND)=2441.204 E(ANGL)=1440.878 | | E(DIHE)=475.845 E(IMPR)=111.071 E(VDW )=1053.373 E(ELEC)=-13878.187 | | E(HARM)=1654.462 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=4.063 E(kin)=6684.594 temperature=501.579 | | Etotal =-6680.530 grad(E)=37.003 E(BOND)=2386.673 E(ANGL)=1474.377 | | E(DIHE)=471.315 E(IMPR)=121.248 E(VDW )=977.715 E(ELEC)=-13815.393 | | E(HARM)=1673.094 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=26.050 | | 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)=52.387 E(kin)=75.524 temperature=5.667 | | Etotal =81.973 grad(E)=0.452 E(BOND)=86.974 E(ANGL)=34.525 | | E(DIHE)=4.281 E(IMPR)=3.842 E(VDW )=29.595 E(ELEC)=57.250 | | E(HARM)=14.471 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-208.974 E(kin)=6553.752 temperature=491.761 | | Etotal =-6762.725 grad(E)=36.732 E(BOND)=2364.063 E(ANGL)=1469.465 | | E(DIHE)=458.692 E(IMPR)=115.255 E(VDW )=997.842 E(ELEC)=-13832.058 | | E(HARM)=1632.014 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=28.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=727.225 E(kin)=252.262 temperature=18.928 | | Etotal =563.091 grad(E)=1.240 E(BOND)=131.041 E(ANGL)=93.842 | | E(DIHE)=9.831 E(IMPR)=8.105 E(VDW )=81.714 E(ELEC)=133.344 | | E(HARM)=350.901 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.02728 -0.06549 0.02971 ang. mom. [amu A/ps] : -47310.23765 54051.68710-328978.78655 kin. ener. [Kcal/mol] : 1.58025 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: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4471 SELRPN: 0 atoms have been selected out of 4471 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.02408 -0.05810 -0.01188 ang. mom. [amu A/ps] :-151361.89947-234462.95612-134542.90055 kin. ener. [Kcal/mol] : 1.09431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 9244 exclusions, 2702 interactions(1-4) and 6542 GB exclusions NBONDS: found 401201 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)=-807.073 E(kin)=6564.552 temperature=492.572 | | Etotal =-7371.625 grad(E)=36.253 E(BOND)=2441.204 E(ANGL)=1440.878 | | E(DIHE)=1427.536 E(IMPR)=111.071 E(VDW )=1053.373 E(ELEC)=-13878.187 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-850.269 E(kin)=6856.460 temperature=514.475 | | Etotal =-7706.729 grad(E)=35.053 E(BOND)=2158.534 E(ANGL)=1633.410 | | E(DIHE)=1128.071 E(IMPR)=160.218 E(VDW )=857.773 E(ELEC)=-13679.495 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=31.680 | | 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)=-733.514 E(kin)=6673.360 temperature=500.736 | | Etotal =-7406.874 grad(E)=35.877 E(BOND)=2250.225 E(ANGL)=1600.123 | | E(DIHE)=1255.852 E(IMPR)=145.996 E(VDW )=989.099 E(ELEC)=-13683.413 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=29.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.110 E(kin)=98.511 temperature=7.392 | | Etotal =122.466 grad(E)=0.391 E(BOND)=72.850 E(ANGL)=69.225 | | E(DIHE)=83.859 E(IMPR)=17.895 E(VDW )=70.483 E(ELEC)=74.970 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=7.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 401500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1143.502 E(kin)=6688.302 temperature=501.857 | | Etotal =-7831.804 grad(E)=35.837 E(BOND)=2165.161 E(ANGL)=1709.095 | | E(DIHE)=1100.378 E(IMPR)=156.764 E(VDW )=790.818 E(ELEC)=-13803.419 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=43.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1082.584 E(kin)=6697.875 temperature=502.576 | | Etotal =-7780.459 grad(E)=35.524 E(BOND)=2196.464 E(ANGL)=1652.478 | | E(DIHE)=1115.539 E(IMPR)=151.252 E(VDW )=800.118 E(ELEC)=-13740.785 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=39.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.197 E(kin)=75.254 temperature=5.647 | | Etotal =79.347 grad(E)=0.482 E(BOND)=58.956 E(ANGL)=34.897 | | E(DIHE)=9.919 E(IMPR)=3.340 E(VDW )=32.461 E(ELEC)=34.962 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-908.049 E(kin)=6685.617 temperature=501.656 | | Etotal =-7593.666 grad(E)=35.700 E(BOND)=2223.345 E(ANGL)=1626.300 | | E(DIHE)=1185.695 E(IMPR)=148.624 E(VDW )=894.608 E(ELEC)=-13712.099 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=34.696 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.659 E(kin)=88.510 temperature=6.641 | | Etotal =213.397 grad(E)=0.473 E(BOND)=71.513 E(ANGL)=60.747 | | E(DIHE)=92.127 E(IMPR)=13.137 E(VDW )=109.267 E(ELEC)=65.148 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=8.237 | | 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 404197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1454.341 E(kin)=6676.604 temperature=500.980 | | Etotal =-8130.945 grad(E)=35.710 E(BOND)=2151.371 E(ANGL)=1676.365 | | E(DIHE)=1080.368 E(IMPR)=150.823 E(VDW )=821.610 E(ELEC)=-14085.730 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=71.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1369.670 E(kin)=6703.033 temperature=502.963 | | Etotal =-8072.702 grad(E)=35.199 E(BOND)=2161.553 E(ANGL)=1644.022 | | E(DIHE)=1082.436 E(IMPR)=151.726 E(VDW )=796.616 E(ELEC)=-13967.958 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=53.691 | | 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)=88.274 E(kin)=60.698 temperature=4.554 | | Etotal =77.268 grad(E)=0.348 E(BOND)=50.520 E(ANGL)=37.550 | | E(DIHE)=12.822 E(IMPR)=5.783 E(VDW )=26.640 E(ELEC)=72.891 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1061.923 E(kin)=6691.422 temperature=502.092 | | Etotal =-7753.345 grad(E)=35.533 E(BOND)=2202.747 E(ANGL)=1632.208 | | E(DIHE)=1151.276 E(IMPR)=149.658 E(VDW )=861.944 E(ELEC)=-13797.385 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=41.028 | | 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 150 steps ----------------------- | E(kin)+E(total)=272.370 E(kin)=80.735 temperature=6.058 | | Etotal =288.693 grad(E)=0.495 E(BOND)=71.475 E(ANGL)=54.772 | | E(DIHE)=89.903 E(IMPR)=11.329 E(VDW )=101.637 E(ELEC)=138.377 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=12.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 408190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1516.397 E(kin)=6639.704 temperature=498.211 | | Etotal =-8156.101 grad(E)=35.278 E(BOND)=2104.873 E(ANGL)=1692.439 | | E(DIHE)=1066.685 E(IMPR)=160.039 E(VDW )=832.862 E(ELEC)=-14064.178 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=47.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.960 E(kin)=6669.804 temperature=500.469 | | Etotal =-8172.764 grad(E)=35.039 E(BOND)=2143.347 E(ANGL)=1629.064 | | E(DIHE)=1084.895 E(IMPR)=152.811 E(VDW )=862.403 E(ELEC)=-14107.322 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=55.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.186 E(kin)=49.162 temperature=3.689 | | Etotal =52.571 grad(E)=0.329 E(BOND)=43.816 E(ANGL)=41.528 | | E(DIHE)=12.205 E(IMPR)=4.794 E(VDW )=24.460 E(ELEC)=18.149 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=9.711 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1172.182 E(kin)=6686.018 temperature=501.686 | | Etotal =-7858.200 grad(E)=35.410 E(BOND)=2187.897 E(ANGL)=1631.422 | | E(DIHE)=1134.680 E(IMPR)=150.446 E(VDW )=862.059 E(ELEC)=-13874.869 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=44.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.779 E(kin)=74.703 temperature=5.605 | | Etotal =310.133 grad(E)=0.507 E(BOND)=70.519 E(ANGL)=51.797 | | E(DIHE)=83.218 E(IMPR)=10.192 E(VDW )=88.866 E(ELEC)=180.152 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=13.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 413930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1615.077 E(kin)=6667.801 temperature=500.319 | | Etotal =-8282.878 grad(E)=35.044 E(BOND)=2130.067 E(ANGL)=1700.811 | | E(DIHE)=1039.605 E(IMPR)=142.404 E(VDW )=912.588 E(ELEC)=-14240.547 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=27.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1563.924 E(kin)=6676.256 temperature=500.953 | | Etotal =-8240.180 grad(E)=34.916 E(BOND)=2135.360 E(ANGL)=1641.925 | | E(DIHE)=1066.445 E(IMPR)=149.452 E(VDW )=876.708 E(ELEC)=-14157.597 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=41.026 | | 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)=45.230 E(kin)=48.383 temperature=3.630 | | Etotal =66.107 grad(E)=0.370 E(BOND)=44.065 E(ANGL)=38.551 | | E(DIHE)=10.239 E(IMPR)=9.171 E(VDW )=27.555 E(ELEC)=59.812 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=7.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1250.530 E(kin)=6684.065 temperature=501.540 | | Etotal =-7934.596 grad(E)=35.311 E(BOND)=2177.390 E(ANGL)=1633.522 | | E(DIHE)=1121.033 E(IMPR)=150.248 E(VDW )=864.988 E(ELEC)=-13931.415 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=43.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=314.306 E(kin)=70.341 temperature=5.278 | | Etotal =318.065 grad(E)=0.522 E(BOND)=69.342 E(ANGL)=49.611 | | E(DIHE)=79.411 E(IMPR)=10.004 E(VDW )=80.647 E(ELEC)=198.668 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=12.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 418982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1736.999 E(kin)=6621.527 temperature=496.847 | | Etotal =-8358.526 grad(E)=34.636 E(BOND)=2131.744 E(ANGL)=1638.064 | | E(DIHE)=1027.680 E(IMPR)=158.034 E(VDW )=792.813 E(ELEC)=-14161.094 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=46.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.347 E(kin)=6676.271 temperature=500.955 | | Etotal =-8380.618 grad(E)=34.677 E(BOND)=2111.691 E(ANGL)=1649.829 | | E(DIHE)=1029.338 E(IMPR)=146.000 E(VDW )=888.007 E(ELEC)=-14255.682 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=43.646 | | 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)=39.334 E(kin)=46.437 temperature=3.484 | | Etotal =49.830 grad(E)=0.212 E(BOND)=33.300 E(ANGL)=39.988 | | E(DIHE)=6.883 E(IMPR)=5.548 E(VDW )=44.870 E(ELEC)=54.045 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1326.166 E(kin)=6682.766 temperature=501.442 | | Etotal =-8008.933 grad(E)=35.205 E(BOND)=2166.440 E(ANGL)=1636.240 | | E(DIHE)=1105.751 E(IMPR)=149.540 E(VDW )=868.825 E(ELEC)=-13985.459 | | E(HARM)=0.000 E(CDIH)=5.879 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=333.445 E(kin)=67.015 temperature=5.028 | | Etotal =335.184 grad(E)=0.538 E(BOND)=69.219 E(ANGL)=48.523 | | E(DIHE)=80.192 E(IMPR)=9.541 E(VDW )=76.348 E(ELEC)=219.047 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=11.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 426078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1762.656 E(kin)=6583.942 temperature=494.027 | | Etotal =-8346.598 grad(E)=34.849 E(BOND)=2163.428 E(ANGL)=1660.547 | | E(DIHE)=1026.657 E(IMPR)=161.583 E(VDW )=826.301 E(ELEC)=-14220.448 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=28.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1753.798 E(kin)=6665.968 temperature=500.182 | | Etotal =-8419.766 grad(E)=34.588 E(BOND)=2092.174 E(ANGL)=1650.566 | | E(DIHE)=1024.030 E(IMPR)=157.312 E(VDW )=827.366 E(ELEC)=-14220.973 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=40.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.423 E(kin)=46.679 temperature=3.503 | | Etotal =62.340 grad(E)=0.223 E(BOND)=42.762 E(ANGL)=31.562 | | E(DIHE)=7.779 E(IMPR)=6.041 E(VDW )=25.206 E(ELEC)=44.415 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1387.257 E(kin)=6680.367 temperature=501.262 | | Etotal =-8067.623 grad(E)=35.117 E(BOND)=2155.830 E(ANGL)=1638.287 | | E(DIHE)=1094.076 E(IMPR)=150.650 E(VDW )=862.902 E(ELEC)=-14019.104 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=43.375 | | 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 350 steps ----------------------- | E(kin)+E(total)=343.534 E(kin)=64.771 temperature=4.860 | | Etotal =342.813 grad(E)=0.550 E(BOND)=71.017 E(ANGL)=46.750 | | E(DIHE)=79.615 E(IMPR)=9.520 E(VDW )=72.784 E(ELEC)=219.547 | | E(HARM)=0.000 E(CDIH)=3.474 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 | ------------------------------------------------------------------------------- NBONDS: found 432322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1882.620 E(kin)=6729.386 temperature=504.940 | | Etotal =-8612.006 grad(E)=34.568 E(BOND)=2049.586 E(ANGL)=1588.994 | | E(DIHE)=1036.136 E(IMPR)=138.997 E(VDW )=895.021 E(ELEC)=-14367.156 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=42.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.215 E(kin)=6682.746 temperature=501.440 | | Etotal =-8486.961 grad(E)=34.498 E(BOND)=2093.194 E(ANGL)=1623.733 | | E(DIHE)=1035.622 E(IMPR)=147.131 E(VDW )=862.844 E(ELEC)=-14294.065 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=38.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.506 E(kin)=37.635 temperature=2.824 | | Etotal =57.775 grad(E)=0.252 E(BOND)=44.751 E(ANGL)=24.844 | | E(DIHE)=7.922 E(IMPR)=8.262 E(VDW )=11.375 E(ELEC)=49.395 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1439.377 E(kin)=6680.664 temperature=501.284 | | Etotal =-8120.041 grad(E)=35.040 E(BOND)=2148.001 E(ANGL)=1636.468 | | E(DIHE)=1086.770 E(IMPR)=150.210 E(VDW )=862.895 E(ELEC)=-14053.474 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=42.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=349.935 E(kin)=62.036 temperature=4.655 | | Etotal =349.973 grad(E)=0.561 E(BOND)=71.361 E(ANGL)=44.863 | | E(DIHE)=76.992 E(IMPR)=9.444 E(VDW )=68.202 E(ELEC)=225.277 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=10.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 438575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1967.412 E(kin)=6653.312 temperature=499.232 | | Etotal =-8620.724 grad(E)=34.706 E(BOND)=2061.533 E(ANGL)=1649.697 | | E(DIHE)=1008.393 E(IMPR)=140.695 E(VDW )=915.415 E(ELEC)=-14449.901 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=49.572 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.426 E(kin)=6672.077 temperature=500.640 | | Etotal =-8591.503 grad(E)=34.385 E(BOND)=2079.302 E(ANGL)=1636.407 | | E(DIHE)=1014.916 E(IMPR)=142.641 E(VDW )=912.167 E(ELEC)=-14428.774 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=46.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.782 E(kin)=47.052 temperature=3.531 | | Etotal =64.417 grad(E)=0.239 E(BOND)=40.432 E(ANGL)=40.702 | | E(DIHE)=12.203 E(IMPR)=5.204 E(VDW )=11.675 E(ELEC)=36.608 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=9.699 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1492.715 E(kin)=6679.710 temperature=501.213 | | Etotal =-8172.425 grad(E)=34.967 E(BOND)=2140.368 E(ANGL)=1636.461 | | E(DIHE)=1078.786 E(IMPR)=149.369 E(VDW )=868.370 E(ELEC)=-14095.174 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=43.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=363.100 E(kin)=60.615 temperature=4.548 | | Etotal =362.335 grad(E)=0.573 E(BOND)=71.933 E(ANGL)=44.420 | | E(DIHE)=76.129 E(IMPR)=9.378 E(VDW )=66.254 E(ELEC)=243.251 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=10.610 | | 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 443738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2137.652 E(kin)=6764.639 temperature=507.585 | | Etotal =-8902.291 grad(E)=34.005 E(BOND)=2018.076 E(ANGL)=1580.559 | | E(DIHE)=990.951 E(IMPR)=124.819 E(VDW )=738.127 E(ELEC)=-14395.811 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=36.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.537 E(kin)=6686.591 temperature=501.729 | | Etotal =-8735.128 grad(E)=34.276 E(BOND)=2068.864 E(ANGL)=1607.707 | | E(DIHE)=1005.089 E(IMPR)=144.567 E(VDW )=833.324 E(ELEC)=-14441.566 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=42.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.109 E(kin)=36.711 temperature=2.755 | | Etotal =62.607 grad(E)=0.278 E(BOND)=42.734 E(ANGL)=21.517 | | E(DIHE)=13.505 E(IMPR)=12.724 E(VDW )=36.270 E(ELEC)=32.492 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=8.818 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1548.298 E(kin)=6680.398 temperature=501.264 | | Etotal =-8228.696 grad(E)=34.898 E(BOND)=2133.217 E(ANGL)=1633.585 | | E(DIHE)=1071.416 E(IMPR)=148.889 E(VDW )=864.865 E(ELEC)=-14129.814 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=43.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=382.981 E(kin)=58.701 temperature=4.405 | | Etotal =383.467 grad(E)=0.588 E(BOND)=72.799 E(ANGL)=43.549 | | E(DIHE)=75.651 E(IMPR)=9.870 E(VDW )=64.751 E(ELEC)=253.295 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 448294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2106.481 E(kin)=6629.849 temperature=497.471 | | Etotal =-8736.330 grad(E)=34.223 E(BOND)=2078.119 E(ANGL)=1614.143 | | E(DIHE)=1004.873 E(IMPR)=146.231 E(VDW )=757.651 E(ELEC)=-14375.171 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=31.668 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2135.105 E(kin)=6656.316 temperature=499.457 | | Etotal =-8791.421 grad(E)=34.212 E(BOND)=2064.702 E(ANGL)=1590.011 | | E(DIHE)=999.068 E(IMPR)=141.263 E(VDW )=788.299 E(ELEC)=-14416.791 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=36.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.564 E(kin)=46.568 temperature=3.494 | | Etotal =65.829 grad(E)=0.336 E(BOND)=27.628 E(ANGL)=28.178 | | E(DIHE)=3.801 E(IMPR)=6.716 E(VDW )=27.843 E(ELEC)=31.049 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1601.644 E(kin)=6678.209 temperature=501.100 | | Etotal =-8279.852 grad(E)=34.836 E(BOND)=2126.989 E(ANGL)=1629.624 | | E(DIHE)=1064.839 E(IMPR)=148.196 E(VDW )=857.904 E(ELEC)=-14155.902 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=42.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=402.508 E(kin)=58.117 temperature=4.361 | | Etotal =400.304 grad(E)=0.603 E(BOND)=72.631 E(ANGL)=44.195 | | E(DIHE)=75.078 E(IMPR)=9.873 E(VDW )=66.080 E(ELEC)=255.381 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=10.242 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 451407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2141.103 E(kin)=6678.258 temperature=501.104 | | Etotal =-8819.361 grad(E)=34.226 E(BOND)=2042.131 E(ANGL)=1596.015 | | E(DIHE)=971.745 E(IMPR)=150.969 E(VDW )=772.309 E(ELEC)=-14396.011 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=35.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.409 E(kin)=6669.577 temperature=500.452 | | Etotal =-8809.986 grad(E)=34.151 E(BOND)=2051.132 E(ANGL)=1564.141 | | E(DIHE)=995.842 E(IMPR)=143.422 E(VDW )=787.101 E(ELEC)=-14398.885 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=40.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.791 E(kin)=34.266 temperature=2.571 | | Etotal =35.392 grad(E)=0.143 E(BOND)=31.122 E(ANGL)=30.596 | | E(DIHE)=9.793 E(IMPR)=3.035 E(VDW )=14.820 E(ELEC)=32.855 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1646.541 E(kin)=6677.489 temperature=501.046 | | Etotal =-8324.030 grad(E)=34.779 E(BOND)=2120.667 E(ANGL)=1624.167 | | E(DIHE)=1059.089 E(IMPR)=147.798 E(VDW )=852.004 E(ELEC)=-14176.151 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=42.341 | | E(COUP)=0.000 E(CARB)=0.000 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)=413.198 E(kin)=56.566 temperature=4.244 | | Etotal =410.442 grad(E)=0.609 E(BOND)=73.184 E(ANGL)=46.862 | | E(DIHE)=74.422 E(IMPR)=9.584 E(VDW )=66.362 E(ELEC)=253.741 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=10.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2168.640 E(kin)=6620.634 temperature=496.780 | | Etotal =-8789.273 grad(E)=34.131 E(BOND)=2003.606 E(ANGL)=1666.346 | | E(DIHE)=995.637 E(IMPR)=137.726 E(VDW )=731.311 E(ELEC)=-14387.792 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=58.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.441 E(kin)=6665.018 temperature=500.110 | | Etotal =-8854.460 grad(E)=34.140 E(BOND)=2055.708 E(ANGL)=1600.710 | | E(DIHE)=987.330 E(IMPR)=139.911 E(VDW )=721.129 E(ELEC)=-14412.868 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=46.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.350 E(kin)=46.331 temperature=3.476 | | Etotal =56.837 grad(E)=0.236 E(BOND)=33.916 E(ANGL)=35.044 | | E(DIHE)=9.430 E(IMPR)=7.673 E(VDW )=26.942 E(ELEC)=22.563 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1688.302 E(kin)=6676.530 temperature=500.974 | | Etotal =-8364.832 grad(E)=34.729 E(BOND)=2115.670 E(ANGL)=1622.363 | | E(DIHE)=1053.569 E(IMPR)=147.191 E(VDW )=841.937 E(ELEC)=-14194.360 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=42.658 | | 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 650 steps ----------------------- | E(kin)+E(total)=422.673 E(kin)=55.944 temperature=4.198 | | Etotal =419.202 grad(E)=0.613 E(BOND)=73.021 E(ANGL)=46.483 | | E(DIHE)=74.061 E(IMPR)=9.682 E(VDW )=73.056 E(ELEC)=251.893 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=9.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2180.467 E(kin)=6700.087 temperature=502.742 | | Etotal =-8880.555 grad(E)=33.750 E(BOND)=2013.567 E(ANGL)=1610.922 | | E(DIHE)=1001.859 E(IMPR)=141.893 E(VDW )=672.747 E(ELEC)=-14366.510 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=43.307 | | 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)=-2127.070 E(kin)=6666.877 temperature=500.250 | | Etotal =-8793.947 grad(E)=34.201 E(BOND)=2057.067 E(ANGL)=1616.079 | | E(DIHE)=1006.060 E(IMPR)=136.529 E(VDW )=739.819 E(ELEC)=-14397.324 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=43.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.769 E(kin)=39.905 temperature=2.994 | | Etotal =46.480 grad(E)=0.244 E(BOND)=37.386 E(ANGL)=30.979 | | E(DIHE)=7.906 E(IMPR)=4.762 E(VDW )=56.769 E(ELEC)=41.199 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=7.849 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1719.643 E(kin)=6675.841 temperature=500.922 | | Etotal =-8395.483 grad(E)=34.692 E(BOND)=2111.484 E(ANGL)=1621.914 | | E(DIHE)=1050.176 E(IMPR)=146.430 E(VDW )=834.643 E(ELEC)=-14208.857 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=42.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=422.727 E(kin)=55.010 temperature=4.128 | | Etotal =418.982 grad(E)=0.610 E(BOND)=72.655 E(ANGL)=45.579 | | E(DIHE)=72.439 E(IMPR)=9.808 E(VDW )=76.667 E(ELEC)=248.538 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=9.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2235.760 E(kin)=6728.079 temperature=504.842 | | Etotal =-8963.839 grad(E)=33.685 E(BOND)=1988.768 E(ANGL)=1505.775 | | E(DIHE)=987.934 E(IMPR)=145.451 E(VDW )=677.878 E(ELEC)=-14324.275 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=45.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.241 E(kin)=6671.790 temperature=500.618 | | Etotal =-8874.032 grad(E)=34.103 E(BOND)=2043.101 E(ANGL)=1580.351 | | E(DIHE)=994.800 E(IMPR)=139.483 E(VDW )=687.929 E(ELEC)=-14366.454 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=41.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.956 E(kin)=40.117 temperature=3.010 | | Etotal =44.004 grad(E)=0.235 E(BOND)=43.062 E(ANGL)=41.775 | | E(DIHE)=6.966 E(IMPR)=4.961 E(VDW )=44.690 E(ELEC)=52.835 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1751.816 E(kin)=6675.571 temperature=500.902 | | Etotal =-8427.387 grad(E)=34.652 E(BOND)=2106.925 E(ANGL)=1619.143 | | E(DIHE)=1046.484 E(IMPR)=145.966 E(VDW )=824.862 E(ELEC)=-14219.364 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=42.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=425.794 E(kin)=54.154 temperature=4.063 | | Etotal =422.162 grad(E)=0.610 E(BOND)=73.085 E(ANGL)=46.506 | | E(DIHE)=71.356 E(IMPR)=9.718 E(VDW )=83.417 E(ELEC)=243.690 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=9.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2321.765 E(kin)=6721.779 temperature=504.369 | | Etotal =-9043.544 grad(E)=33.802 E(BOND)=2061.885 E(ANGL)=1505.060 | | E(DIHE)=966.489 E(IMPR)=143.969 E(VDW )=706.418 E(ELEC)=-14466.235 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=35.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2238.939 E(kin)=6674.030 temperature=500.786 | | Etotal =-8912.968 grad(E)=34.080 E(BOND)=2044.905 E(ANGL)=1563.138 | | E(DIHE)=977.555 E(IMPR)=146.865 E(VDW )=727.362 E(ELEC)=-14416.804 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=38.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.818 E(kin)=51.724 temperature=3.881 | | Etotal =69.898 grad(E)=0.296 E(BOND)=35.397 E(ANGL)=20.873 | | E(DIHE)=8.374 E(IMPR)=5.484 E(VDW )=43.768 E(ELEC)=80.508 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=4.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1782.261 E(kin)=6675.474 temperature=500.895 | | Etotal =-8457.736 grad(E)=34.617 E(BOND)=2103.049 E(ANGL)=1615.643 | | E(DIHE)=1042.176 E(IMPR)=146.023 E(VDW )=818.768 E(ELEC)=-14231.704 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=42.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=428.919 E(kin)=54.007 temperature=4.052 | | Etotal =425.680 grad(E)=0.611 E(BOND)=72.879 E(ANGL)=47.314 | | E(DIHE)=71.107 E(IMPR)=9.511 E(VDW )=84.854 E(ELEC)=241.583 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=9.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2242.945 E(kin)=6631.168 temperature=497.570 | | Etotal =-8874.114 grad(E)=33.963 E(BOND)=2060.964 E(ANGL)=1605.028 | | E(DIHE)=982.126 E(IMPR)=145.586 E(VDW )=758.729 E(ELEC)=-14473.642 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=42.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2289.712 E(kin)=6651.056 temperature=499.063 | | Etotal =-8940.769 grad(E)=34.001 E(BOND)=2032.940 E(ANGL)=1616.524 | | E(DIHE)=980.645 E(IMPR)=147.988 E(VDW )=717.742 E(ELEC)=-14482.080 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=39.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.382 E(kin)=33.151 temperature=2.488 | | Etotal =44.138 grad(E)=0.241 E(BOND)=33.121 E(ANGL)=29.644 | | E(DIHE)=10.310 E(IMPR)=5.821 E(VDW )=14.170 E(ELEC)=17.200 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1812.111 E(kin)=6674.038 temperature=500.787 | | Etotal =-8486.149 grad(E)=34.580 E(BOND)=2098.925 E(ANGL)=1615.695 | | E(DIHE)=1038.557 E(IMPR)=146.138 E(VDW )=812.825 E(ELEC)=-14246.432 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=42.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=432.963 E(kin)=53.318 temperature=4.001 | | Etotal =428.458 grad(E)=0.613 E(BOND)=73.045 E(ANGL)=46.462 | | E(DIHE)=70.531 E(IMPR)=9.346 E(VDW )=85.753 E(ELEC)=241.697 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2228.618 E(kin)=6686.204 temperature=501.700 | | Etotal =-8914.822 grad(E)=33.968 E(BOND)=2059.427 E(ANGL)=1531.219 | | E(DIHE)=971.969 E(IMPR)=141.178 E(VDW )=687.052 E(ELEC)=-14355.455 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=48.359 | | 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)=-2229.234 E(kin)=6663.790 temperature=500.018 | | Etotal =-8893.024 grad(E)=34.025 E(BOND)=2034.606 E(ANGL)=1596.354 | | E(DIHE)=978.300 E(IMPR)=141.673 E(VDW )=727.229 E(ELEC)=-14420.344 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=44.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.022 E(kin)=36.432 temperature=2.734 | | Etotal =38.999 grad(E)=0.205 E(BOND)=28.417 E(ANGL)=26.793 | | E(DIHE)=8.632 E(IMPR)=5.097 E(VDW )=46.497 E(ELEC)=59.302 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1835.285 E(kin)=6673.469 temperature=500.744 | | Etotal =-8508.753 grad(E)=34.550 E(BOND)=2095.352 E(ANGL)=1614.620 | | E(DIHE)=1035.209 E(IMPR)=145.890 E(VDW )=808.070 E(ELEC)=-14256.094 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=42.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=431.505 E(kin)=52.575 temperature=3.945 | | Etotal =426.788 grad(E)=0.611 E(BOND)=72.808 E(ANGL)=45.807 | | E(DIHE)=69.949 E(IMPR)=9.218 E(VDW )=86.311 E(ELEC)=238.651 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=9.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2291.000 E(kin)=6724.331 temperature=504.561 | | Etotal =-9015.331 grad(E)=33.826 E(BOND)=1989.008 E(ANGL)=1634.163 | | E(DIHE)=956.682 E(IMPR)=138.195 E(VDW )=704.366 E(ELEC)=-14475.160 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=35.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2277.791 E(kin)=6671.850 temperature=500.623 | | Etotal =-8949.641 grad(E)=33.989 E(BOND)=2025.816 E(ANGL)=1585.264 | | E(DIHE)=965.213 E(IMPR)=137.756 E(VDW )=738.220 E(ELEC)=-14445.342 | | E(HARM)=0.000 E(CDIH)=3.080 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)=22.568 E(kin)=22.501 temperature=1.688 | | Etotal =26.967 grad(E)=0.115 E(BOND)=25.006 E(ANGL)=32.299 | | E(DIHE)=6.293 E(IMPR)=6.164 E(VDW )=23.864 E(ELEC)=48.345 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1858.575 E(kin)=6673.383 temperature=500.738 | | Etotal =-8531.958 grad(E)=34.520 E(BOND)=2091.692 E(ANGL)=1613.075 | | E(DIHE)=1031.525 E(IMPR)=145.462 E(VDW )=804.394 E(ELEC)=-14266.054 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=42.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=431.494 E(kin)=51.434 temperature=3.859 | | Etotal =426.957 grad(E)=0.609 E(BOND)=72.774 E(ANGL)=45.670 | | E(DIHE)=69.870 E(IMPR)=9.263 E(VDW )=85.620 E(ELEC)=236.359 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=8.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2363.781 E(kin)=6616.654 temperature=496.481 | | Etotal =-8980.434 grad(E)=34.235 E(BOND)=2045.549 E(ANGL)=1635.393 | | E(DIHE)=971.462 E(IMPR)=154.655 E(VDW )=674.870 E(ELEC)=-14520.975 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=54.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.746 E(kin)=6671.134 temperature=500.569 | | Etotal =-8996.880 grad(E)=33.883 E(BOND)=2022.598 E(ANGL)=1593.011 | | E(DIHE)=961.527 E(IMPR)=147.113 E(VDW )=681.106 E(ELEC)=-14448.282 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=42.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.842 E(kin)=30.059 temperature=2.255 | | Etotal =35.897 grad(E)=0.217 E(BOND)=35.812 E(ANGL)=29.030 | | E(DIHE)=6.672 E(IMPR)=6.560 E(VDW )=18.982 E(ELEC)=37.762 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1881.933 E(kin)=6673.271 temperature=500.730 | | Etotal =-8555.204 grad(E)=34.488 E(BOND)=2088.237 E(ANGL)=1612.072 | | E(DIHE)=1028.025 E(IMPR)=145.545 E(VDW )=798.229 E(ELEC)=-14275.166 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=42.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=432.743 E(kin)=50.582 temperature=3.795 | | Etotal =428.380 grad(E)=0.611 E(BOND)=72.953 E(ANGL)=45.196 | | E(DIHE)=69.804 E(IMPR)=9.154 E(VDW )=87.774 E(ELEC)=233.925 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=8.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 480559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2365.878 E(kin)=6598.285 temperature=495.103 | | Etotal =-8964.164 grad(E)=34.465 E(BOND)=2050.473 E(ANGL)=1614.935 | | E(DIHE)=954.577 E(IMPR)=146.121 E(VDW )=726.091 E(ELEC)=-14498.130 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=35.261 | | 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)=-2362.676 E(kin)=6663.935 temperature=500.029 | | Etotal =-9026.611 grad(E)=33.873 E(BOND)=2023.312 E(ANGL)=1555.088 | | E(DIHE)=961.358 E(IMPR)=149.653 E(VDW )=750.826 E(ELEC)=-14519.437 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=48.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.880 E(kin)=42.166 temperature=3.164 | | Etotal =42.708 grad(E)=0.317 E(BOND)=40.242 E(ANGL)=39.890 | | E(DIHE)=8.541 E(IMPR)=4.913 E(VDW )=38.382 E(ELEC)=33.335 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=10.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1904.826 E(kin)=6672.826 temperature=500.696 | | Etotal =-8577.652 grad(E)=34.459 E(BOND)=2085.146 E(ANGL)=1609.358 | | E(DIHE)=1024.850 E(IMPR)=145.740 E(VDW )=795.972 E(ELEC)=-14286.797 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=42.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=434.558 E(kin)=50.253 temperature=3.771 | | Etotal =430.041 grad(E)=0.614 E(BOND)=73.055 E(ANGL)=46.567 | | E(DIHE)=69.611 E(IMPR)=9.040 E(VDW )=86.657 E(ELEC)=234.252 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=8.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2513.493 E(kin)=6584.984 temperature=494.105 | | Etotal =-9098.477 grad(E)=33.751 E(BOND)=2029.096 E(ANGL)=1521.956 | | E(DIHE)=949.596 E(IMPR)=132.568 E(VDW )=751.978 E(ELEC)=-14520.504 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=32.651 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2420.562 E(kin)=6679.818 temperature=501.221 | | Etotal =-9100.380 grad(E)=33.856 E(BOND)=2023.379 E(ANGL)=1543.803 | | E(DIHE)=961.421 E(IMPR)=143.026 E(VDW )=726.137 E(ELEC)=-14547.177 | | E(HARM)=0.000 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=42.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.313 E(kin)=39.828 temperature=2.988 | | Etotal =73.196 grad(E)=0.303 E(BOND)=32.540 E(ANGL)=39.683 | | E(DIHE)=5.735 E(IMPR)=6.553 E(VDW )=31.738 E(ELEC)=65.382 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=5.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1928.268 E(kin)=6673.144 temperature=500.720 | | Etotal =-8601.412 grad(E)=34.432 E(BOND)=2082.338 E(ANGL)=1606.379 | | E(DIHE)=1021.967 E(IMPR)=145.617 E(VDW )=792.798 E(ELEC)=-14298.633 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=42.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=438.142 E(kin)=49.848 temperature=3.740 | | Etotal =434.314 grad(E)=0.617 E(BOND)=72.856 E(ANGL)=48.249 | | E(DIHE)=69.293 E(IMPR)=8.960 E(VDW )=86.171 E(ELEC)=235.618 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=8.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2384.219 E(kin)=6617.809 temperature=496.568 | | Etotal =-9002.029 grad(E)=33.930 E(BOND)=2054.367 E(ANGL)=1537.059 | | E(DIHE)=970.814 E(IMPR)=139.620 E(VDW )=645.297 E(ELEC)=-14396.778 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=44.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.919 E(kin)=6649.041 temperature=498.911 | | Etotal =-9051.960 grad(E)=33.851 E(BOND)=2022.067 E(ANGL)=1537.796 | | E(DIHE)=965.936 E(IMPR)=143.304 E(VDW )=701.417 E(ELEC)=-14471.967 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=43.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.436 E(kin)=40.403 temperature=3.032 | | Etotal =34.042 grad(E)=0.243 E(BOND)=34.861 E(ANGL)=32.037 | | E(DIHE)=10.868 E(IMPR)=5.224 E(VDW )=36.480 E(ELEC)=40.003 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1948.905 E(kin)=6672.096 temperature=500.641 | | Etotal =-8621.001 grad(E)=34.406 E(BOND)=2079.718 E(ANGL)=1603.397 | | E(DIHE)=1019.531 E(IMPR)=145.516 E(VDW )=788.825 E(ELEC)=-14306.169 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=42.621 | | 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 1150 steps ----------------------- | E(kin)+E(total)=439.348 E(kin)=49.718 temperature=3.731 | | Etotal =434.649 grad(E)=0.617 E(BOND)=72.672 E(ANGL)=49.668 | | E(DIHE)=68.763 E(IMPR)=8.843 E(VDW )=86.647 E(ELEC)=233.283 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=8.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2254.937 E(kin)=6699.676 temperature=502.711 | | Etotal =-8954.612 grad(E)=33.903 E(BOND)=2003.493 E(ANGL)=1541.031 | | E(DIHE)=956.364 E(IMPR)=140.988 E(VDW )=603.453 E(ELEC)=-14270.551 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=59.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.776 E(kin)=6649.199 temperature=498.923 | | Etotal =-8973.974 grad(E)=33.993 E(BOND)=2035.308 E(ANGL)=1563.494 | | E(DIHE)=957.355 E(IMPR)=143.059 E(VDW )=633.917 E(ELEC)=-14362.237 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=50.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.014 E(kin)=46.579 temperature=3.495 | | Etotal =55.733 grad(E)=0.223 E(BOND)=41.179 E(ANGL)=24.056 | | E(DIHE)=5.481 E(IMPR)=9.385 E(VDW )=34.017 E(ELEC)=47.545 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1964.567 E(kin)=6671.142 temperature=500.570 | | Etotal =-8635.709 grad(E)=34.389 E(BOND)=2077.867 E(ANGL)=1601.734 | | E(DIHE)=1016.940 E(IMPR)=145.414 E(VDW )=782.370 E(ELEC)=-14308.505 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=42.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=436.665 E(kin)=49.802 temperature=3.737 | | Etotal =431.454 grad(E)=0.611 E(BOND)=72.184 E(ANGL)=49.516 | | E(DIHE)=68.462 E(IMPR)=8.880 E(VDW )=90.561 E(ELEC)=228.852 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=8.727 | | 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 487901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2250.243 E(kin)=6702.916 temperature=502.954 | | Etotal =-8953.159 grad(E)=33.860 E(BOND)=1998.553 E(ANGL)=1545.243 | | E(DIHE)=952.531 E(IMPR)=136.713 E(VDW )=670.604 E(ELEC)=-14306.265 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=45.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2248.382 E(kin)=6664.041 temperature=500.037 | | Etotal =-8912.423 grad(E)=34.018 E(BOND)=2028.990 E(ANGL)=1544.880 | | E(DIHE)=954.432 E(IMPR)=134.340 E(VDW )=649.151 E(ELEC)=-14280.529 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=50.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.430 E(kin)=36.334 temperature=2.726 | | Etotal =46.111 grad(E)=0.144 E(BOND)=27.264 E(ANGL)=28.167 | | E(DIHE)=6.825 E(IMPR)=4.186 E(VDW )=40.992 E(ELEC)=27.267 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=5.729 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1975.919 E(kin)=6670.858 temperature=500.548 | | Etotal =-8646.777 grad(E)=34.374 E(BOND)=2075.912 E(ANGL)=1599.460 | | E(DIHE)=1014.440 E(IMPR)=144.971 E(VDW )=777.041 E(ELEC)=-14307.386 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=43.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=431.494 E(kin)=49.353 temperature=3.703 | | Etotal =426.300 grad(E)=0.604 E(BOND)=71.579 E(ANGL)=50.096 | | E(DIHE)=68.201 E(IMPR)=9.006 E(VDW )=92.855 E(ELEC)=224.362 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=8.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2221.502 E(kin)=6719.543 temperature=504.202 | | Etotal =-8941.045 grad(E)=33.909 E(BOND)=1935.685 E(ANGL)=1593.744 | | E(DIHE)=978.873 E(IMPR)=127.004 E(VDW )=713.504 E(ELEC)=-14332.137 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=35.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2251.029 E(kin)=6659.882 temperature=499.725 | | Etotal =-8910.911 grad(E)=34.037 E(BOND)=2027.490 E(ANGL)=1560.257 | | E(DIHE)=967.590 E(IMPR)=136.324 E(VDW )=658.008 E(ELEC)=-14315.714 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=49.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.267 E(kin)=34.405 temperature=2.582 | | Etotal =36.501 grad(E)=0.132 E(BOND)=34.171 E(ANGL)=42.804 | | E(DIHE)=8.924 E(IMPR)=3.597 E(VDW )=28.818 E(ELEC)=30.799 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=11.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1986.500 E(kin)=6670.436 temperature=500.517 | | Etotal =-8656.936 grad(E)=34.361 E(BOND)=2074.050 E(ANGL)=1597.952 | | E(DIHE)=1012.638 E(IMPR)=144.638 E(VDW )=772.463 E(ELEC)=-14307.707 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=43.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=426.426 E(kin)=48.909 temperature=3.670 | | Etotal =421.157 grad(E)=0.596 E(BOND)=71.121 E(ANGL)=50.403 | | E(DIHE)=67.504 E(IMPR)=9.014 E(VDW )=94.055 E(ELEC)=220.093 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=8.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2288.418 E(kin)=6628.513 temperature=497.371 | | Etotal =-8916.931 grad(E)=34.110 E(BOND)=1959.535 E(ANGL)=1594.039 | | E(DIHE)=968.358 E(IMPR)=126.322 E(VDW )=678.837 E(ELEC)=-14284.967 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=35.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.173 E(kin)=6669.986 temperature=500.483 | | Etotal =-8958.159 grad(E)=34.079 E(BOND)=2033.637 E(ANGL)=1545.052 | | E(DIHE)=972.270 E(IMPR)=138.943 E(VDW )=669.717 E(ELEC)=-14367.958 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=43.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.222 E(kin)=35.304 temperature=2.649 | | Etotal =40.009 grad(E)=0.111 E(BOND)=37.486 E(ANGL)=27.667 | | E(DIHE)=4.841 E(IMPR)=8.159 E(VDW )=18.491 E(ELEC)=29.859 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1997.673 E(kin)=6670.419 temperature=500.516 | | Etotal =-8668.093 grad(E)=34.351 E(BOND)=2072.553 E(ANGL)=1595.993 | | E(DIHE)=1011.143 E(IMPR)=144.427 E(VDW )=768.658 E(ELEC)=-14309.938 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=43.495 | | 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 1350 steps ----------------------- | E(kin)+E(total)=422.364 E(kin)=48.473 temperature=3.637 | | Etotal =417.252 grad(E)=0.588 E(BOND)=70.577 E(ANGL)=50.739 | | E(DIHE)=66.686 E(IMPR)=9.048 E(VDW )=94.381 E(ELEC)=216.355 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=8.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2172.718 E(kin)=6664.397 temperature=500.064 | | Etotal =-8837.115 grad(E)=34.267 E(BOND)=1980.524 E(ANGL)=1571.250 | | E(DIHE)=959.751 E(IMPR)=146.744 E(VDW )=571.263 E(ELEC)=-14111.339 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=41.758 | | 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)=-2229.553 E(kin)=6650.847 temperature=499.047 | | Etotal =-8880.401 grad(E)=34.111 E(BOND)=2027.713 E(ANGL)=1526.354 | | E(DIHE)=950.323 E(IMPR)=134.356 E(VDW )=595.880 E(ELEC)=-14164.290 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=44.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.222 E(kin)=37.878 temperature=2.842 | | Etotal =60.372 grad(E)=0.325 E(BOND)=51.213 E(ANGL)=32.254 | | E(DIHE)=6.542 E(IMPR)=5.435 E(VDW )=29.252 E(ELEC)=65.742 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=4.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2005.955 E(kin)=6669.720 temperature=500.463 | | Etotal =-8675.675 grad(E)=34.342 E(BOND)=2070.952 E(ANGL)=1593.506 | | E(DIHE)=1008.971 E(IMPR)=144.068 E(VDW )=762.487 E(ELEC)=-14304.736 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=43.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=417.079 E(kin)=48.272 temperature=3.622 | | Etotal =411.782 grad(E)=0.582 E(BOND)=70.471 E(ANGL)=51.833 | | E(DIHE)=66.461 E(IMPR)=9.137 E(VDW )=98.226 E(ELEC)=214.529 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2231.601 E(kin)=6657.476 temperature=499.544 | | Etotal =-8889.077 grad(E)=34.222 E(BOND)=2036.889 E(ANGL)=1490.547 | | E(DIHE)=965.201 E(IMPR)=146.129 E(VDW )=666.916 E(ELEC)=-14258.771 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=60.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2192.461 E(kin)=6670.176 temperature=500.497 | | Etotal =-8862.637 grad(E)=34.170 E(BOND)=2041.282 E(ANGL)=1528.129 | | E(DIHE)=960.665 E(IMPR)=139.422 E(VDW )=588.127 E(ELEC)=-14165.741 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=41.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.566 E(kin)=37.498 temperature=2.814 | | Etotal =42.763 grad(E)=0.122 E(BOND)=28.407 E(ANGL)=31.826 | | E(DIHE)=3.389 E(IMPR)=2.713 E(VDW )=22.142 E(ELEC)=36.040 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=6.230 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2012.386 E(kin)=6669.736 temperature=500.464 | | Etotal =-8682.122 grad(E)=34.336 E(BOND)=2069.929 E(ANGL)=1591.251 | | E(DIHE)=1007.305 E(IMPR)=143.908 E(VDW )=756.475 E(ELEC)=-14299.943 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=43.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=411.263 E(kin)=47.941 temperature=3.597 | | Etotal =406.133 grad(E)=0.573 E(BOND)=69.656 E(ANGL)=52.643 | | E(DIHE)=65.900 E(IMPR)=9.032 E(VDW )=101.709 E(ELEC)=212.423 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=8.714 | | 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 489622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2189.445 E(kin)=6708.225 temperature=503.352 | | Etotal =-8897.670 grad(E)=34.037 E(BOND)=1986.315 E(ANGL)=1540.371 | | E(DIHE)=971.668 E(IMPR)=139.547 E(VDW )=629.275 E(ELEC)=-14214.570 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=45.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.209 E(kin)=6659.272 temperature=499.679 | | Etotal =-8845.481 grad(E)=34.239 E(BOND)=2055.344 E(ANGL)=1522.107 | | E(DIHE)=965.125 E(IMPR)=142.628 E(VDW )=682.389 E(ELEC)=-14260.704 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=43.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.768 E(kin)=32.176 temperature=2.414 | | Etotal =31.745 grad(E)=0.159 E(BOND)=32.325 E(ANGL)=25.193 | | E(DIHE)=4.923 E(IMPR)=4.582 E(VDW )=28.076 E(ELEC)=32.923 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=5.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2018.180 E(kin)=6669.387 temperature=500.438 | | Etotal =-8687.567 grad(E)=34.333 E(BOND)=2069.442 E(ANGL)=1588.947 | | E(DIHE)=1005.899 E(IMPR)=143.865 E(VDW )=754.005 E(ELEC)=-14298.635 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=43.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=405.570 E(kin)=47.537 temperature=3.567 | | Etotal =400.424 grad(E)=0.565 E(BOND)=68.789 E(ANGL)=53.424 | | E(DIHE)=65.240 E(IMPR)=8.923 E(VDW )=101.010 E(ELEC)=209.058 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=8.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2297.489 E(kin)=6669.406 temperature=500.440 | | Etotal =-8966.895 grad(E)=33.920 E(BOND)=2010.014 E(ANGL)=1565.781 | | E(DIHE)=958.151 E(IMPR)=139.510 E(VDW )=585.529 E(ELEC)=-14277.931 | | E(HARM)=0.000 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=38.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.230 E(kin)=6675.542 temperature=500.900 | | Etotal =-8935.772 grad(E)=34.139 E(BOND)=2037.772 E(ANGL)=1533.345 | | E(DIHE)=952.755 E(IMPR)=136.002 E(VDW )=627.744 E(ELEC)=-14269.469 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=40.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.403 E(kin)=35.463 temperature=2.661 | | Etotal =41.052 grad(E)=0.308 E(BOND)=30.065 E(ANGL)=28.511 | | E(DIHE)=5.310 E(IMPR)=4.723 E(VDW )=44.881 E(ELEC)=33.461 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=7.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2025.988 E(kin)=6669.586 temperature=500.453 | | Etotal =-8695.574 grad(E)=34.327 E(BOND)=2068.421 E(ANGL)=1587.153 | | E(DIHE)=1004.185 E(IMPR)=143.611 E(VDW )=749.932 E(ELEC)=-14297.695 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=43.359 | | 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 1550 steps ----------------------- | E(kin)+E(total)=401.298 E(kin)=47.208 temperature=3.542 | | Etotal =396.415 grad(E)=0.559 E(BOND)=68.116 E(ANGL)=53.710 | | E(DIHE)=64.869 E(IMPR)=8.927 E(VDW )=102.159 E(ELEC)=205.811 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=8.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2262.457 E(kin)=6580.518 temperature=493.770 | | Etotal =-8842.976 grad(E)=34.587 E(BOND)=2066.296 E(ANGL)=1588.639 | | E(DIHE)=952.849 E(IMPR)=130.246 E(VDW )=651.495 E(ELEC)=-14264.117 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=29.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.860 E(kin)=6658.609 temperature=499.629 | | Etotal =-8955.469 grad(E)=34.145 E(BOND)=2026.940 E(ANGL)=1543.841 | | E(DIHE)=950.385 E(IMPR)=130.329 E(VDW )=614.401 E(ELEC)=-14268.628 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=43.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.666 E(kin)=31.960 temperature=2.398 | | Etotal =36.524 grad(E)=0.245 E(BOND)=30.582 E(ANGL)=28.435 | | E(DIHE)=6.510 E(IMPR)=3.924 E(VDW )=12.673 E(ELEC)=25.265 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=8.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2034.453 E(kin)=6669.243 temperature=500.427 | | Etotal =-8703.696 grad(E)=34.321 E(BOND)=2067.124 E(ANGL)=1585.799 | | E(DIHE)=1002.504 E(IMPR)=143.196 E(VDW )=745.697 E(ELEC)=-14296.786 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=43.352 | | 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 1600 steps ----------------------- | E(kin)+E(total)=397.785 E(kin)=46.846 temperature=3.515 | | Etotal =392.836 grad(E)=0.553 E(BOND)=67.647 E(ANGL)=53.635 | | E(DIHE)=64.540 E(IMPR)=9.112 E(VDW )=103.303 E(ELEC)=202.682 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=8.588 | | 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 488268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2358.944 E(kin)=6602.623 temperature=495.428 | | Etotal =-8961.568 grad(E)=34.134 E(BOND)=2013.320 E(ANGL)=1563.778 | | E(DIHE)=965.990 E(IMPR)=153.987 E(VDW )=661.361 E(ELEC)=-14371.524 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=42.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.501 E(kin)=6675.369 temperature=500.887 | | Etotal =-8938.870 grad(E)=34.151 E(BOND)=2037.245 E(ANGL)=1528.716 | | E(DIHE)=960.283 E(IMPR)=134.108 E(VDW )=639.393 E(ELEC)=-14292.161 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=46.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.961 E(kin)=52.788 temperature=3.961 | | Etotal =83.413 grad(E)=0.350 E(BOND)=33.232 E(ANGL)=36.932 | | E(DIHE)=5.221 E(IMPR)=6.873 E(VDW )=21.366 E(ELEC)=83.099 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=7.539 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2041.394 E(kin)=6669.428 temperature=500.441 | | Etotal =-8710.822 grad(E)=34.316 E(BOND)=2066.219 E(ANGL)=1584.070 | | E(DIHE)=1001.224 E(IMPR)=142.921 E(VDW )=742.476 E(ELEC)=-14296.646 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=43.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=393.822 E(kin)=47.048 temperature=3.530 | | Etotal =389.204 grad(E)=0.549 E(BOND)=67.061 E(ANGL)=54.098 | | E(DIHE)=63.972 E(IMPR)=9.185 E(VDW )=103.412 E(ELEC)=200.112 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2292.460 E(kin)=6591.442 temperature=494.590 | | Etotal =-8883.902 grad(E)=34.918 E(BOND)=2101.353 E(ANGL)=1621.844 | | E(DIHE)=947.981 E(IMPR)=152.356 E(VDW )=566.931 E(ELEC)=-14316.449 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=34.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2304.544 E(kin)=6657.389 temperature=499.538 | | Etotal =-8961.933 grad(E)=34.094 E(BOND)=2031.323 E(ANGL)=1548.780 | | E(DIHE)=961.134 E(IMPR)=141.614 E(VDW )=582.189 E(ELEC)=-14275.172 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=41.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.554 E(kin)=45.341 temperature=3.402 | | Etotal =47.134 grad(E)=0.396 E(BOND)=35.431 E(ANGL)=33.788 | | E(DIHE)=7.888 E(IMPR)=11.468 E(VDW )=35.477 E(ELEC)=28.290 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2049.134 E(kin)=6669.074 temperature=500.415 | | Etotal =-8718.208 grad(E)=34.309 E(BOND)=2065.193 E(ANGL)=1583.032 | | E(DIHE)=1000.045 E(IMPR)=142.882 E(VDW )=737.761 E(ELEC)=-14296.015 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=43.403 | | 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 1700 steps ----------------------- | E(kin)+E(total)=390.544 E(kin)=47.043 temperature=3.530 | | Etotal =385.863 grad(E)=0.546 E(BOND)=66.608 E(ANGL)=53.941 | | E(DIHE)=63.402 E(IMPR)=9.263 E(VDW )=105.593 E(ELEC)=197.241 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=8.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2222.441 E(kin)=6655.193 temperature=499.373 | | Etotal =-8877.635 grad(E)=34.600 E(BOND)=2070.499 E(ANGL)=1581.665 | | E(DIHE)=953.371 E(IMPR)=138.002 E(VDW )=660.839 E(ELEC)=-14337.834 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=52.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.851 E(kin)=6655.522 temperature=499.398 | | Etotal =-8915.373 grad(E)=34.251 E(BOND)=2048.447 E(ANGL)=1543.018 | | E(DIHE)=953.677 E(IMPR)=145.131 E(VDW )=632.265 E(ELEC)=-14286.019 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=42.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.143 E(kin)=39.680 temperature=2.977 | | Etotal =54.201 grad(E)=0.368 E(BOND)=34.734 E(ANGL)=36.897 | | E(DIHE)=5.762 E(IMPR)=5.171 E(VDW )=23.419 E(ELEC)=29.349 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2055.154 E(kin)=6668.687 temperature=500.386 | | Etotal =-8723.841 grad(E)=34.308 E(BOND)=2064.714 E(ANGL)=1581.888 | | E(DIHE)=998.720 E(IMPR)=142.947 E(VDW )=734.747 E(ELEC)=-14295.729 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=43.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=386.576 E(kin)=46.903 temperature=3.519 | | Etotal =381.836 grad(E)=0.542 E(BOND)=65.970 E(ANGL)=53.943 | | E(DIHE)=62.973 E(IMPR)=9.179 E(VDW )=105.622 E(ELEC)=194.473 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=8.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2168.548 E(kin)=6661.301 temperature=499.831 | | Etotal =-8829.849 grad(E)=34.559 E(BOND)=2129.049 E(ANGL)=1524.988 | | E(DIHE)=954.919 E(IMPR)=147.821 E(VDW )=642.839 E(ELEC)=-14294.931 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=59.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.612 E(kin)=6656.612 temperature=499.480 | | Etotal =-8863.225 grad(E)=34.413 E(BOND)=2054.906 E(ANGL)=1562.372 | | E(DIHE)=954.841 E(IMPR)=149.499 E(VDW )=639.937 E(ELEC)=-14278.279 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=49.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.545 E(kin)=25.605 temperature=1.921 | | Etotal =29.907 grad(E)=0.152 E(BOND)=37.992 E(ANGL)=26.514 | | E(DIHE)=6.271 E(IMPR)=9.068 E(VDW )=15.664 E(ELEC)=26.631 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=6.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2059.361 E(kin)=6668.352 temperature=500.360 | | Etotal =-8727.713 grad(E)=34.311 E(BOND)=2064.442 E(ANGL)=1581.346 | | E(DIHE)=997.501 E(IMPR)=143.129 E(VDW )=732.113 E(ELEC)=-14295.244 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=43.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=381.989 E(kin)=46.486 temperature=3.488 | | Etotal =377.225 grad(E)=0.535 E(BOND)=65.375 E(ANGL)=53.468 | | E(DIHE)=62.518 E(IMPR)=9.239 E(VDW )=105.336 E(ELEC)=191.826 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2312.623 E(kin)=6599.713 temperature=495.210 | | Etotal =-8912.336 grad(E)=34.187 E(BOND)=2085.591 E(ANGL)=1516.796 | | E(DIHE)=947.604 E(IMPR)=148.700 E(VDW )=583.698 E(ELEC)=-14245.059 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.827 E(kin)=6679.267 temperature=501.179 | | Etotal =-8951.094 grad(E)=34.291 E(BOND)=2063.070 E(ANGL)=1536.417 | | E(DIHE)=944.385 E(IMPR)=148.338 E(VDW )=653.752 E(ELEC)=-14357.186 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=55.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.931 E(kin)=33.959 temperature=2.548 | | Etotal =47.785 grad(E)=0.182 E(BOND)=38.955 E(ANGL)=25.923 | | E(DIHE)=5.708 E(IMPR)=4.364 E(VDW )=48.975 E(ELEC)=66.140 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2065.104 E(kin)=6668.647 temperature=500.383 | | Etotal =-8733.750 grad(E)=34.310 E(BOND)=2064.405 E(ANGL)=1580.132 | | E(DIHE)=996.066 E(IMPR)=143.269 E(VDW )=729.996 E(ELEC)=-14296.918 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=43.876 | | 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 1850 steps ----------------------- | E(kin)+E(total)=378.457 E(kin)=46.226 temperature=3.469 | | Etotal =373.934 grad(E)=0.529 E(BOND)=64.803 E(ANGL)=53.412 | | E(DIHE)=62.273 E(IMPR)=9.181 E(VDW )=104.986 E(ELEC)=189.794 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=8.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2168.493 E(kin)=6652.832 temperature=499.196 | | Etotal =-8821.325 grad(E)=34.726 E(BOND)=2109.685 E(ANGL)=1555.836 | | E(DIHE)=970.527 E(IMPR)=142.406 E(VDW )=576.928 E(ELEC)=-14230.529 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=48.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2199.505 E(kin)=6647.812 temperature=498.819 | | Etotal =-8847.317 grad(E)=34.423 E(BOND)=2063.423 E(ANGL)=1559.753 | | E(DIHE)=959.957 E(IMPR)=150.515 E(VDW )=591.455 E(ELEC)=-14216.016 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=39.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.293 E(kin)=38.804 temperature=2.912 | | Etotal =35.991 grad(E)=0.221 E(BOND)=38.924 E(ANGL)=22.089 | | E(DIHE)=4.457 E(IMPR)=4.761 E(VDW )=18.803 E(ELEC)=37.854 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2068.640 E(kin)=6668.098 temperature=500.341 | | Etotal =-8736.739 grad(E)=34.313 E(BOND)=2064.379 E(ANGL)=1579.596 | | E(DIHE)=995.116 E(IMPR)=143.460 E(VDW )=726.350 E(ELEC)=-14294.789 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=43.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=374.107 E(kin)=46.167 temperature=3.464 | | Etotal =369.475 grad(E)=0.524 E(BOND)=64.256 E(ANGL)=52.927 | | E(DIHE)=61.724 E(IMPR)=9.165 E(VDW )=105.986 E(ELEC)=187.828 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2273.603 E(kin)=6608.527 temperature=495.872 | | Etotal =-8882.130 grad(E)=34.557 E(BOND)=2123.751 E(ANGL)=1550.956 | | E(DIHE)=980.240 E(IMPR)=137.563 E(VDW )=620.326 E(ELEC)=-14340.259 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=42.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2237.331 E(kin)=6675.577 temperature=500.903 | | Etotal =-8912.908 grad(E)=34.325 E(BOND)=2066.822 E(ANGL)=1530.861 | | E(DIHE)=972.735 E(IMPR)=151.630 E(VDW )=601.824 E(ELEC)=-14279.211 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=38.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.374 E(kin)=47.267 temperature=3.547 | | Etotal =49.606 grad(E)=0.233 E(BOND)=42.379 E(ANGL)=33.796 | | E(DIHE)=7.799 E(IMPR)=5.707 E(VDW )=34.203 E(ELEC)=54.463 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2072.966 E(kin)=6668.290 temperature=500.356 | | Etotal =-8741.256 grad(E)=34.313 E(BOND)=2064.441 E(ANGL)=1578.346 | | E(DIHE)=994.542 E(IMPR)=143.670 E(VDW )=723.157 E(ELEC)=-14294.390 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=43.606 | | E(COUP)=0.000 E(CARB)=0.000 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)=370.279 E(kin)=46.210 temperature=3.467 | | Etotal =365.855 grad(E)=0.518 E(BOND)=63.790 E(ANGL)=53.085 | | E(DIHE)=61.043 E(IMPR)=9.184 E(VDW )=106.595 E(ELEC)=185.625 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=8.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2219.566 E(kin)=6657.392 temperature=499.538 | | Etotal =-8876.959 grad(E)=34.194 E(BOND)=2054.812 E(ANGL)=1535.214 | | E(DIHE)=967.276 E(IMPR)=147.149 E(VDW )=675.782 E(ELEC)=-14311.213 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=51.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2220.281 E(kin)=6657.594 temperature=499.553 | | Etotal =-8877.875 grad(E)=34.302 E(BOND)=2062.823 E(ANGL)=1535.135 | | E(DIHE)=971.880 E(IMPR)=143.567 E(VDW )=636.267 E(ELEC)=-14278.391 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=46.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.181 E(kin)=44.947 temperature=3.373 | | Etotal =50.101 grad(E)=0.219 E(BOND)=48.290 E(ANGL)=20.810 | | E(DIHE)=5.566 E(IMPR)=7.168 E(VDW )=27.910 E(ELEC)=54.253 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=5.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2076.649 E(kin)=6668.023 temperature=500.336 | | Etotal =-8744.671 grad(E)=34.313 E(BOND)=2064.401 E(ANGL)=1577.266 | | E(DIHE)=993.975 E(IMPR)=143.667 E(VDW )=720.985 E(ELEC)=-14293.990 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=43.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=366.382 E(kin)=46.209 temperature=3.467 | | Etotal =361.968 grad(E)=0.513 E(BOND)=63.449 E(ANGL)=52.952 | | E(DIHE)=60.385 E(IMPR)=9.140 E(VDW )=106.216 E(ELEC)=183.508 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=8.601 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4471 SELRPN: 0 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.04883 0.05090 -0.00378 ang. mom. [amu A/ps] : 155097.82946 190957.76428 46465.24190 kin. ener. [Kcal/mol] : 1.33291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 9244 exclusions, 2702 interactions(1-4) and 6542 GB exclusions NBONDS: found 487530 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)=-1439.455 E(kin)=6726.967 temperature=504.759 | | Etotal =-8166.422 grad(E)=33.863 E(BOND)=2026.675 E(ANGL)=1570.177 | | E(DIHE)=1612.127 E(IMPR)=206.008 E(VDW )=675.782 E(ELEC)=-14311.213 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=51.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1573.716 E(kin)=6602.068 temperature=495.387 | | Etotal =-8175.784 grad(E)=34.688 E(BOND)=2215.816 E(ANGL)=1550.192 | | E(DIHE)=1522.393 E(IMPR)=164.046 E(VDW )=579.453 E(ELEC)=-14248.223 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=38.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1506.241 E(kin)=6679.440 temperature=501.192 | | Etotal =-8185.681 grad(E)=34.724 E(BOND)=2110.794 E(ANGL)=1569.423 | | E(DIHE)=1546.226 E(IMPR)=167.990 E(VDW )=602.421 E(ELEC)=-14231.207 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=44.466 | | 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)=57.194 E(kin)=72.183 temperature=5.416 | | Etotal =87.478 grad(E)=0.425 E(BOND)=60.279 E(ANGL)=27.761 | | E(DIHE)=20.562 E(IMPR)=10.257 E(VDW )=51.295 E(ELEC)=40.971 | | E(HARM)=0.000 E(CDIH)=2.595 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 | ------------------------------------------------------------------------------- NBONDS: found 487002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1636.078 E(kin)=6775.056 temperature=508.367 | | Etotal =-8411.135 grad(E)=34.306 E(BOND)=2071.209 E(ANGL)=1529.777 | | E(DIHE)=1498.115 E(IMPR)=167.771 E(VDW )=689.914 E(ELEC)=-14413.353 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=41.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1592.217 E(kin)=6675.944 temperature=500.930 | | Etotal =-8268.161 grad(E)=34.565 E(BOND)=2093.707 E(ANGL)=1562.901 | | E(DIHE)=1516.756 E(IMPR)=169.909 E(VDW )=621.726 E(ELEC)=-14281.394 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=42.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.306 E(kin)=57.475 temperature=4.313 | | Etotal =61.375 grad(E)=0.312 E(BOND)=52.659 E(ANGL)=24.953 | | E(DIHE)=12.822 E(IMPR)=4.911 E(VDW )=41.832 E(ELEC)=60.086 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1549.229 E(kin)=6677.692 temperature=501.061 | | Etotal =-8226.921 grad(E)=34.645 E(BOND)=2102.251 E(ANGL)=1566.162 | | E(DIHE)=1531.491 E(IMPR)=168.949 E(VDW )=612.073 E(ELEC)=-14256.300 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=43.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.743 E(kin)=65.268 temperature=4.897 | | Etotal =86.083 grad(E)=0.381 E(BOND)=57.238 E(ANGL)=26.595 | | E(DIHE)=22.599 E(IMPR)=8.098 E(VDW )=47.788 E(ELEC)=57.220 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=4.186 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1640.145 E(kin)=6691.113 temperature=502.068 | | Etotal =-8331.258 grad(E)=34.474 E(BOND)=2093.820 E(ANGL)=1513.408 | | E(DIHE)=1503.517 E(IMPR)=167.810 E(VDW )=619.494 E(ELEC)=-14286.406 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=52.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.886 E(kin)=6662.032 temperature=499.886 | | Etotal =-8308.918 grad(E)=34.403 E(BOND)=2082.880 E(ANGL)=1539.277 | | E(DIHE)=1501.643 E(IMPR)=165.556 E(VDW )=652.095 E(ELEC)=-14302.926 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=47.516 | | 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)=15.073 E(kin)=36.507 temperature=2.739 | | Etotal =36.009 grad(E)=0.158 E(BOND)=30.738 E(ANGL)=29.578 | | E(DIHE)=8.917 E(IMPR)=7.018 E(VDW )=28.125 E(ELEC)=42.456 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=8.501 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1581.782 E(kin)=6672.472 temperature=500.670 | | Etotal =-8254.254 grad(E)=34.564 E(BOND)=2095.794 E(ANGL)=1557.200 | | E(DIHE)=1521.542 E(IMPR)=167.818 E(VDW )=625.414 E(ELEC)=-14271.842 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=44.958 | | 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 150 steps ----------------------- | E(kin)+E(total)=68.226 E(kin)=57.781 temperature=4.336 | | Etotal =82.865 grad(E)=0.344 E(BOND)=50.818 E(ANGL)=30.394 | | E(DIHE)=23.769 E(IMPR)=7.918 E(VDW )=46.283 E(ELEC)=57.155 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1576.051 E(kin)=6742.380 temperature=505.915 | | Etotal =-8318.431 grad(E)=34.375 E(BOND)=2082.500 E(ANGL)=1522.137 | | E(DIHE)=1506.600 E(IMPR)=164.736 E(VDW )=524.984 E(ELEC)=-14156.908 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=31.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.370 E(kin)=6656.941 temperature=499.504 | | Etotal =-8264.312 grad(E)=34.438 E(BOND)=2083.363 E(ANGL)=1532.488 | | E(DIHE)=1509.957 E(IMPR)=169.752 E(VDW )=619.601 E(ELEC)=-14232.124 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=47.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.418 E(kin)=36.706 temperature=2.754 | | Etotal =46.396 grad(E)=0.252 E(BOND)=29.740 E(ANGL)=23.967 | | E(DIHE)=7.401 E(IMPR)=6.735 E(VDW )=35.773 E(ELEC)=53.635 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1588.179 E(kin)=6668.589 temperature=500.378 | | Etotal =-8256.768 grad(E)=34.533 E(BOND)=2092.686 E(ANGL)=1551.022 | | E(DIHE)=1518.646 E(IMPR)=168.302 E(VDW )=623.961 E(ELEC)=-14261.913 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=45.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=62.394 E(kin)=53.722 temperature=4.031 | | Etotal =75.545 grad(E)=0.328 E(BOND)=46.765 E(ANGL)=30.838 | | E(DIHE)=21.507 E(IMPR)=7.685 E(VDW )=43.964 E(ELEC)=58.864 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=6.407 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.04477 -0.01384 -0.02064 ang. mom. [amu A/ps] : 186711.83472 290405.72756 26117.73207 kin. ener. [Kcal/mol] : 0.70036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-1953.450 E(kin)=6292.910 temperature=472.189 | | Etotal =-8246.360 grad(E)=34.033 E(BOND)=2054.414 E(ANGL)=1556.400 | | E(DIHE)=1506.600 E(IMPR)=230.631 E(VDW )=524.984 E(ELEC)=-14156.908 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=31.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2122.785 E(kin)=6382.731 temperature=478.929 | | Etotal =-8505.516 grad(E)=33.572 E(BOND)=1998.775 E(ANGL)=1478.197 | | E(DIHE)=1495.565 E(IMPR)=213.584 E(VDW )=585.750 E(ELEC)=-14328.716 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=47.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2058.895 E(kin)=6352.410 temperature=476.654 | | Etotal =-8411.305 grad(E)=33.981 E(BOND)=2007.006 E(ANGL)=1492.732 | | E(DIHE)=1501.921 E(IMPR)=210.961 E(VDW )=591.535 E(ELEC)=-14264.467 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=44.946 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.027 E(kin)=41.198 temperature=3.091 | | Etotal =60.253 grad(E)=0.279 E(BOND)=30.181 E(ANGL)=29.153 | | E(DIHE)=9.586 E(IMPR)=12.585 E(VDW )=27.352 E(ELEC)=47.168 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=6.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2121.551 E(kin)=6311.233 temperature=473.564 | | Etotal =-8432.785 grad(E)=33.942 E(BOND)=2051.477 E(ANGL)=1500.357 | | E(DIHE)=1510.313 E(IMPR)=181.375 E(VDW )=615.527 E(ELEC)=-14345.418 | | E(HARM)=0.000 E(CDIH)=1.668 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.327 E(kin)=6329.493 temperature=474.934 | | Etotal =-8463.820 grad(E)=33.899 E(BOND)=1996.443 E(ANGL)=1487.973 | | E(DIHE)=1508.168 E(IMPR)=189.900 E(VDW )=606.803 E(ELEC)=-14300.060 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=42.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.710 E(kin)=36.851 temperature=2.765 | | Etotal =42.983 grad(E)=0.244 E(BOND)=35.790 E(ANGL)=25.550 | | E(DIHE)=8.697 E(IMPR)=11.107 E(VDW )=15.998 E(ELEC)=23.102 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=3.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2096.611 E(kin)=6340.951 temperature=475.794 | | Etotal =-8437.563 grad(E)=33.940 E(BOND)=2001.724 E(ANGL)=1490.353 | | E(DIHE)=1505.044 E(IMPR)=200.430 E(VDW )=599.169 E(ELEC)=-14282.264 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=43.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=58.407 E(kin)=40.730 temperature=3.056 | | Etotal =58.553 grad(E)=0.265 E(BOND)=33.523 E(ANGL)=27.514 | | E(DIHE)=9.670 E(IMPR)=15.867 E(VDW )=23.671 E(ELEC)=41.182 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2208.904 E(kin)=6264.034 temperature=470.022 | | Etotal =-8472.938 grad(E)=34.112 E(BOND)=2015.662 E(ANGL)=1533.868 | | E(DIHE)=1530.295 E(IMPR)=186.678 E(VDW )=645.119 E(ELEC)=-14427.305 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=40.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.658 E(kin)=6340.766 temperature=475.780 | | Etotal =-8505.424 grad(E)=33.856 E(BOND)=1995.966 E(ANGL)=1495.338 | | E(DIHE)=1526.028 E(IMPR)=191.726 E(VDW )=590.498 E(ELEC)=-14358.778 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=48.897 | | 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)=35.073 E(kin)=34.012 temperature=2.552 | | Etotal =46.676 grad(E)=0.299 E(BOND)=33.892 E(ANGL)=35.027 | | E(DIHE)=7.596 E(IMPR)=6.005 E(VDW )=15.690 E(ELEC)=27.701 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=10.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2119.293 E(kin)=6340.890 temperature=475.789 | | Etotal =-8460.183 grad(E)=33.912 E(BOND)=1999.805 E(ANGL)=1492.014 | | E(DIHE)=1512.039 E(IMPR)=197.529 E(VDW )=596.279 E(ELEC)=-14307.769 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=45.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.936 E(kin)=38.621 temperature=2.898 | | Etotal =63.523 grad(E)=0.280 E(BOND)=33.756 E(ANGL)=30.318 | | E(DIHE)=13.395 E(IMPR)=14.025 E(VDW )=21.732 E(ELEC)=51.840 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2225.024 E(kin)=6350.883 temperature=476.539 | | Etotal =-8575.907 grad(E)=33.930 E(BOND)=1983.882 E(ANGL)=1508.933 | | E(DIHE)=1508.793 E(IMPR)=182.990 E(VDW )=563.029 E(ELEC)=-14372.597 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=44.793 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2206.401 E(kin)=6334.255 temperature=475.291 | | Etotal =-8540.656 grad(E)=33.825 E(BOND)=1990.226 E(ANGL)=1492.404 | | E(DIHE)=1510.673 E(IMPR)=185.352 E(VDW )=609.385 E(ELEC)=-14373.860 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=41.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.196 E(kin)=36.371 temperature=2.729 | | Etotal =39.298 grad(E)=0.233 E(BOND)=28.001 E(ANGL)=26.327 | | E(DIHE)=8.678 E(IMPR)=6.288 E(VDW )=44.522 E(ELEC)=54.322 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=4.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2141.070 E(kin)=6339.231 temperature=475.665 | | Etotal =-8480.301 grad(E)=33.891 E(BOND)=1997.410 E(ANGL)=1492.112 | | E(DIHE)=1511.697 E(IMPR)=194.485 E(VDW )=599.555 E(ELEC)=-14324.291 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=44.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=65.572 E(kin)=38.179 temperature=2.865 | | Etotal =68.020 grad(E)=0.271 E(BOND)=32.677 E(ANGL)=29.371 | | E(DIHE)=12.399 E(IMPR)=13.609 E(VDW )=29.698 E(ELEC)=59.769 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=7.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.06826 -0.05898 -0.00284 ang. mom. [amu A/ps] : -62701.30475 178314.35289 165954.69850 kin. ener. [Kcal/mol] : 2.17620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-2657.043 E(kin)=5836.427 temperature=437.937 | | Etotal =-8493.470 grad(E)=33.617 E(BOND)=1956.101 E(ANGL)=1545.954 | | E(DIHE)=1508.793 E(IMPR)=256.186 E(VDW )=563.029 E(ELEC)=-14372.597 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=44.793 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2833.881 E(kin)=5972.997 temperature=448.184 | | Etotal =-8806.878 grad(E)=33.162 E(BOND)=1902.994 E(ANGL)=1427.787 | | E(DIHE)=1520.567 E(IMPR)=194.971 E(VDW )=615.564 E(ELEC)=-14517.680 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=43.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.775 E(kin)=6021.342 temperature=451.812 | | Etotal =-8733.117 grad(E)=33.053 E(BOND)=1896.412 E(ANGL)=1444.902 | | E(DIHE)=1505.436 E(IMPR)=209.503 E(VDW )=637.667 E(ELEC)=-14470.806 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=38.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.433 E(kin)=44.991 temperature=3.376 | | Etotal =84.307 grad(E)=0.254 E(BOND)=50.565 E(ANGL)=34.993 | | E(DIHE)=9.464 E(IMPR)=14.440 E(VDW )=35.331 E(ELEC)=57.886 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2899.862 E(kin)=6020.208 temperature=451.727 | | Etotal =-8920.070 grad(E)=32.656 E(BOND)=1898.166 E(ANGL)=1396.074 | | E(DIHE)=1511.354 E(IMPR)=204.892 E(VDW )=565.095 E(ELEC)=-14553.918 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=51.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2880.148 E(kin)=6005.732 temperature=450.641 | | Etotal =-8885.880 grad(E)=32.801 E(BOND)=1870.264 E(ANGL)=1417.221 | | E(DIHE)=1513.550 E(IMPR)=199.330 E(VDW )=637.111 E(ELEC)=-14576.951 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=48.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.239 E(kin)=36.456 temperature=2.735 | | Etotal =37.420 grad(E)=0.245 E(BOND)=39.743 E(ANGL)=18.576 | | E(DIHE)=8.973 E(IMPR)=12.661 E(VDW )=27.639 E(ELEC)=35.605 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2795.961 E(kin)=6013.537 temperature=451.226 | | Etotal =-8809.498 grad(E)=32.927 E(BOND)=1883.338 E(ANGL)=1431.062 | | E(DIHE)=1509.493 E(IMPR)=204.416 E(VDW )=637.389 E(ELEC)=-14523.878 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=43.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=97.462 E(kin)=41.684 temperature=3.128 | | Etotal =100.439 grad(E)=0.280 E(BOND)=47.319 E(ANGL)=31.247 | | E(DIHE)=10.074 E(IMPR)=14.501 E(VDW )=31.720 E(ELEC)=71.596 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2955.920 E(kin)=6017.222 temperature=451.503 | | Etotal =-8973.142 grad(E)=32.698 E(BOND)=1912.419 E(ANGL)=1409.565 | | E(DIHE)=1514.736 E(IMPR)=208.987 E(VDW )=643.045 E(ELEC)=-14704.759 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=39.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2898.985 E(kin)=6004.437 temperature=450.544 | | Etotal =-8903.422 grad(E)=32.708 E(BOND)=1864.875 E(ANGL)=1426.563 | | E(DIHE)=1518.364 E(IMPR)=198.162 E(VDW )=629.808 E(ELEC)=-14596.318 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=51.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.898 E(kin)=36.322 temperature=2.725 | | Etotal =46.510 grad(E)=0.191 E(BOND)=33.272 E(ANGL)=27.536 | | E(DIHE)=7.395 E(IMPR)=7.512 E(VDW )=48.452 E(ELEC)=69.946 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=6.601 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2830.302 E(kin)=6010.504 temperature=450.999 | | Etotal =-8840.806 grad(E)=32.854 E(BOND)=1877.184 E(ANGL)=1429.562 | | E(DIHE)=1512.450 E(IMPR)=202.332 E(VDW )=634.862 E(ELEC)=-14548.025 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=46.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.328 E(kin)=40.206 temperature=3.017 | | Etotal =96.989 grad(E)=0.274 E(BOND)=44.017 E(ANGL)=30.135 | | E(DIHE)=10.167 E(IMPR)=12.950 E(VDW )=38.289 E(ELEC)=78.830 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3005.777 E(kin)=6015.357 temperature=451.363 | | Etotal =-9021.135 grad(E)=32.693 E(BOND)=1913.041 E(ANGL)=1361.943 | | E(DIHE)=1480.399 E(IMPR)=205.909 E(VDW )=709.579 E(ELEC)=-14740.873 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=45.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3006.174 E(kin)=6003.572 temperature=450.479 | | Etotal =-9009.747 grad(E)=32.617 E(BOND)=1857.031 E(ANGL)=1406.107 | | E(DIHE)=1500.056 E(IMPR)=202.177 E(VDW )=646.230 E(ELEC)=-14666.837 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=42.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.378 E(kin)=40.769 temperature=3.059 | | Etotal =45.571 grad(E)=0.297 E(BOND)=36.492 E(ANGL)=26.621 | | E(DIHE)=12.553 E(IMPR)=10.612 E(VDW )=30.904 E(ELEC)=46.097 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=3.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2874.270 E(kin)=6008.771 temperature=450.869 | | Etotal =-8883.041 grad(E)=32.795 E(BOND)=1872.145 E(ANGL)=1423.698 | | E(DIHE)=1509.351 E(IMPR)=202.293 E(VDW )=637.704 E(ELEC)=-14577.728 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=45.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.644 E(kin)=40.459 temperature=3.036 | | Etotal =113.691 grad(E)=0.298 E(BOND)=43.153 E(ANGL)=31.007 | | E(DIHE)=12.072 E(IMPR)=12.407 E(VDW )=36.913 E(ELEC)=88.536 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=7.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.00862 0.02625 0.06360 ang. mom. [amu A/ps] : -30389.74722 29576.29957-116576.40106 kin. ener. [Kcal/mol] : 1.28454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-3208.931 E(kin)=5724.121 temperature=429.510 | | Etotal =-8933.052 grad(E)=32.441 E(BOND)=1886.688 E(ANGL)=1394.016 | | E(DIHE)=1480.399 E(IMPR)=288.272 E(VDW )=709.579 E(ELEC)=-14740.873 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=45.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3689.846 E(kin)=5654.331 temperature=424.273 | | Etotal =-9344.177 grad(E)=31.848 E(BOND)=1830.683 E(ANGL)=1353.437 | | E(DIHE)=1488.823 E(IMPR)=229.303 E(VDW )=582.679 E(ELEC)=-14869.599 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=38.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3507.641 E(kin)=5722.318 temperature=429.375 | | Etotal =-9229.958 grad(E)=31.883 E(BOND)=1782.304 E(ANGL)=1364.788 | | E(DIHE)=1487.247 E(IMPR)=233.916 E(VDW )=655.925 E(ELEC)=-14800.422 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=43.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.395 E(kin)=41.618 temperature=3.123 | | Etotal =128.077 grad(E)=0.253 E(BOND)=40.379 E(ANGL)=28.111 | | E(DIHE)=4.506 E(IMPR)=14.613 E(VDW )=48.510 E(ELEC)=35.766 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3675.087 E(kin)=5717.364 temperature=429.003 | | Etotal =-9392.452 grad(E)=31.175 E(BOND)=1751.843 E(ANGL)=1367.818 | | E(DIHE)=1503.560 E(IMPR)=194.870 E(VDW )=762.209 E(ELEC)=-15031.656 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=54.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.681 E(kin)=5662.089 temperature=424.855 | | Etotal =-9332.769 grad(E)=31.629 E(BOND)=1767.497 E(ANGL)=1345.890 | | E(DIHE)=1503.452 E(IMPR)=206.263 E(VDW )=699.306 E(ELEC)=-14911.530 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=53.016 | | 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)=19.289 E(kin)=41.106 temperature=3.084 | | Etotal =44.854 grad(E)=0.393 E(BOND)=37.211 E(ANGL)=24.876 | | E(DIHE)=5.798 E(IMPR)=8.203 E(VDW )=51.396 E(ELEC)=64.117 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=8.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3589.161 E(kin)=5692.203 temperature=427.115 | | Etotal =-9281.364 grad(E)=31.756 E(BOND)=1774.901 E(ANGL)=1355.339 | | E(DIHE)=1495.349 E(IMPR)=220.090 E(VDW )=677.616 E(ELEC)=-14855.976 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=48.050 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.574 E(kin)=51.164 temperature=3.839 | | Etotal =108.859 grad(E)=0.354 E(BOND)=39.527 E(ANGL)=28.175 | | E(DIHE)=9.624 E(IMPR)=18.209 E(VDW )=54.478 E(ELEC)=76.035 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3760.668 E(kin)=5684.838 temperature=426.562 | | Etotal =-9445.506 grad(E)=31.112 E(BOND)=1782.169 E(ANGL)=1266.592 | | E(DIHE)=1510.706 E(IMPR)=212.598 E(VDW )=638.823 E(ELEC)=-14894.675 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=35.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3779.526 E(kin)=5674.167 temperature=425.762 | | Etotal =-9453.693 grad(E)=31.453 E(BOND)=1753.395 E(ANGL)=1324.219 | | E(DIHE)=1495.342 E(IMPR)=203.349 E(VDW )=707.217 E(ELEC)=-14986.946 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=46.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.220 E(kin)=47.625 temperature=3.574 | | Etotal =59.542 grad(E)=0.287 E(BOND)=43.700 E(ANGL)=32.662 | | E(DIHE)=8.214 E(IMPR)=12.439 E(VDW )=35.901 E(ELEC)=56.692 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=7.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3652.616 E(kin)=5686.191 temperature=426.664 | | Etotal =-9338.807 grad(E)=31.655 E(BOND)=1767.732 E(ANGL)=1344.966 | | E(DIHE)=1495.347 E(IMPR)=214.509 E(VDW )=687.483 E(ELEC)=-14899.633 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=47.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.664 E(kin)=50.730 temperature=3.807 | | Etotal =125.225 grad(E)=0.363 E(BOND)=42.201 E(ANGL)=33.167 | | E(DIHE)=9.178 E(IMPR)=18.301 E(VDW )=51.019 E(ELEC)=93.474 | | E(HARM)=0.000 E(CDIH)=1.911 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 | ------------------------------------------------------------------------------- NBONDS: found 491438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3797.839 E(kin)=5701.844 temperature=427.838 | | Etotal =-9499.682 grad(E)=31.189 E(BOND)=1789.939 E(ANGL)=1307.080 | | E(DIHE)=1501.552 E(IMPR)=202.934 E(VDW )=748.538 E(ELEC)=-15100.793 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=50.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3753.436 E(kin)=5668.568 temperature=425.342 | | Etotal =-9422.003 grad(E)=31.554 E(BOND)=1755.524 E(ANGL)=1328.586 | | E(DIHE)=1499.724 E(IMPR)=209.682 E(VDW )=684.147 E(ELEC)=-14948.564 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=45.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.335 E(kin)=41.551 temperature=3.118 | | Etotal =50.331 grad(E)=0.333 E(BOND)=33.695 E(ANGL)=31.300 | | E(DIHE)=5.325 E(IMPR)=12.575 E(VDW )=42.956 E(ELEC)=92.122 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=7.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3677.821 E(kin)=5681.785 temperature=426.333 | | Etotal =-9359.606 grad(E)=31.630 E(BOND)=1764.680 E(ANGL)=1340.871 | | E(DIHE)=1496.441 E(IMPR)=213.302 E(VDW )=686.649 E(ELEC)=-14911.865 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=46.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.373 E(kin)=49.193 temperature=3.691 | | Etotal =117.014 grad(E)=0.358 E(BOND)=40.589 E(ANGL)=33.470 | | E(DIHE)=8.594 E(IMPR)=17.178 E(VDW )=49.149 E(ELEC)=95.517 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.05297 -0.00570 -0.02039 ang. mom. [amu A/ps] : 113897.82780 -41691.42179-252930.83999 kin. ener. [Kcal/mol] : 0.86937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-4025.203 E(kin)=5384.101 temperature=403.997 | | Etotal =-9409.304 grad(E)=31.010 E(BOND)=1766.096 E(ANGL)=1340.129 | | E(DIHE)=1501.552 E(IMPR)=284.108 E(VDW )=748.538 E(ELEC)=-15100.793 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=50.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4455.365 E(kin)=5337.151 temperature=400.474 | | Etotal =-9792.516 grad(E)=30.559 E(BOND)=1752.688 E(ANGL)=1221.732 | | E(DIHE)=1508.822 E(IMPR)=215.823 E(VDW )=745.614 E(ELEC)=-15283.089 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=44.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4287.856 E(kin)=5383.003 temperature=403.914 | | Etotal =-9670.859 grad(E)=30.969 E(BOND)=1723.711 E(ANGL)=1276.828 | | E(DIHE)=1501.243 E(IMPR)=227.860 E(VDW )=715.348 E(ELEC)=-15162.385 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=43.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.499 E(kin)=40.623 temperature=3.048 | | Etotal =120.621 grad(E)=0.305 E(BOND)=44.297 E(ANGL)=39.441 | | E(DIHE)=6.034 E(IMPR)=20.322 E(VDW )=31.933 E(ELEC)=58.632 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4553.804 E(kin)=5373.641 temperature=403.212 | | Etotal =-9927.445 grad(E)=30.344 E(BOND)=1770.885 E(ANGL)=1208.251 | | E(DIHE)=1528.617 E(IMPR)=187.510 E(VDW )=915.767 E(ELEC)=-15585.704 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=44.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4513.904 E(kin)=5343.544 temperature=400.953 | | Etotal =-9857.448 grad(E)=30.631 E(BOND)=1702.810 E(ANGL)=1255.280 | | E(DIHE)=1512.320 E(IMPR)=206.228 E(VDW )=826.346 E(ELEC)=-15410.112 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=46.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.276 E(kin)=29.348 temperature=2.202 | | Etotal =42.238 grad(E)=0.293 E(BOND)=45.615 E(ANGL)=23.912 | | E(DIHE)=7.305 E(IMPR)=11.902 E(VDW )=55.267 E(ELEC)=95.695 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=5.560 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4400.880 E(kin)=5363.274 temperature=402.434 | | Etotal =-9764.154 grad(E)=30.800 E(BOND)=1713.261 E(ANGL)=1266.054 | | E(DIHE)=1506.781 E(IMPR)=217.044 E(VDW )=770.847 E(ELEC)=-15286.248 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=45.253 | | 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)=151.046 E(kin)=40.559 temperature=3.043 | | Etotal =129.887 grad(E)=0.343 E(BOND)=46.160 E(ANGL)=34.348 | | E(DIHE)=8.693 E(IMPR)=19.857 E(VDW )=71.535 E(ELEC)=147.104 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4648.508 E(kin)=5342.495 temperature=400.875 | | Etotal =-9991.003 grad(E)=30.403 E(BOND)=1744.787 E(ANGL)=1217.889 | | E(DIHE)=1511.493 E(IMPR)=199.712 E(VDW )=844.358 E(ELEC)=-15555.217 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=44.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4579.910 E(kin)=5342.366 temperature=400.865 | | Etotal =-9922.276 grad(E)=30.534 E(BOND)=1694.298 E(ANGL)=1244.672 | | E(DIHE)=1515.009 E(IMPR)=197.981 E(VDW )=839.362 E(ELEC)=-15464.686 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=47.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.468 E(kin)=34.309 temperature=2.574 | | Etotal =54.342 grad(E)=0.221 E(BOND)=34.011 E(ANGL)=26.299 | | E(DIHE)=3.809 E(IMPR)=6.492 E(VDW )=32.551 E(ELEC)=41.363 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4460.557 E(kin)=5356.304 temperature=401.911 | | Etotal =-9816.861 grad(E)=30.711 E(BOND)=1706.940 E(ANGL)=1258.927 | | E(DIHE)=1509.524 E(IMPR)=210.690 E(VDW )=793.685 E(ELEC)=-15345.728 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=45.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.082 E(kin)=39.827 temperature=2.988 | | Etotal =133.370 grad(E)=0.333 E(BOND)=43.428 E(ANGL)=33.446 | | E(DIHE)=8.382 E(IMPR)=18.912 E(VDW )=69.338 E(ELEC)=148.568 | | E(HARM)=0.000 E(CDIH)=1.811 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 495491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4639.793 E(kin)=5266.424 temperature=395.167 | | Etotal =-9906.217 grad(E)=30.828 E(BOND)=1781.472 E(ANGL)=1256.991 | | E(DIHE)=1492.729 E(IMPR)=202.059 E(VDW )=913.842 E(ELEC)=-15600.097 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=43.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.847 E(kin)=5329.038 temperature=399.865 | | Etotal =-9971.885 grad(E)=30.433 E(BOND)=1691.318 E(ANGL)=1239.588 | | E(DIHE)=1505.188 E(IMPR)=206.583 E(VDW )=876.388 E(ELEC)=-15533.922 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=40.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.778 E(kin)=31.933 temperature=2.396 | | Etotal =33.462 grad(E)=0.247 E(BOND)=42.798 E(ANGL)=26.944 | | E(DIHE)=6.409 E(IMPR)=6.632 E(VDW )=21.676 E(ELEC)=31.351 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4506.129 E(kin)=5349.488 temperature=401.399 | | Etotal =-9855.617 grad(E)=30.642 E(BOND)=1703.034 E(ANGL)=1254.092 | | E(DIHE)=1508.440 E(IMPR)=209.663 E(VDW )=814.361 E(ELEC)=-15392.776 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=44.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.962 E(kin)=39.799 temperature=2.986 | | Etotal =134.635 grad(E)=0.336 E(BOND)=43.797 E(ANGL)=33.024 | | E(DIHE)=8.154 E(IMPR)=16.805 E(VDW )=70.752 E(ELEC)=153.103 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=6.063 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.03812 -0.00186 0.01363 ang. mom. [amu A/ps] :-209361.29709 -6480.42385-364976.46726 kin. ener. [Kcal/mol] : 0.43882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-4796.607 E(kin)=5020.892 temperature=376.743 | | Etotal =-9817.499 grad(E)=30.713 E(BOND)=1759.422 E(ANGL)=1286.935 | | E(DIHE)=1492.729 E(IMPR)=282.882 E(VDW )=913.842 E(ELEC)=-15600.097 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=43.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5215.642 E(kin)=4970.700 temperature=372.977 | | Etotal =-10186.342 grad(E)=29.967 E(BOND)=1676.436 E(ANGL)=1204.481 | | E(DIHE)=1500.868 E(IMPR)=194.718 E(VDW )=765.335 E(ELEC)=-15583.270 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=53.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5073.294 E(kin)=5047.837 temperature=378.765 | | Etotal =-10121.131 grad(E)=29.817 E(BOND)=1646.529 E(ANGL)=1197.153 | | E(DIHE)=1502.322 E(IMPR)=219.773 E(VDW )=818.315 E(ELEC)=-15549.860 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=42.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.978 E(kin)=41.589 temperature=3.121 | | Etotal =100.642 grad(E)=0.367 E(BOND)=39.539 E(ANGL)=34.907 | | E(DIHE)=7.736 E(IMPR)=20.176 E(VDW )=37.004 E(ELEC)=35.460 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=4.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5294.550 E(kin)=5055.604 temperature=379.348 | | Etotal =-10350.154 grad(E)=29.151 E(BOND)=1682.656 E(ANGL)=1148.415 | | E(DIHE)=1496.554 E(IMPR)=226.856 E(VDW )=849.286 E(ELEC)=-15807.116 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=48.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5253.763 E(kin)=5008.839 temperature=375.839 | | Etotal =-10262.602 grad(E)=29.526 E(BOND)=1619.669 E(ANGL)=1187.298 | | E(DIHE)=1496.833 E(IMPR)=218.971 E(VDW )=794.639 E(ELEC)=-15631.022 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=47.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.481 E(kin)=36.934 temperature=2.771 | | Etotal =47.748 grad(E)=0.443 E(BOND)=36.916 E(ANGL)=32.781 | | E(DIHE)=2.602 E(IMPR)=8.430 E(VDW )=34.969 E(ELEC)=71.963 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5163.528 E(kin)=5028.338 temperature=377.302 | | Etotal =-10191.867 grad(E)=29.672 E(BOND)=1633.099 E(ANGL)=1192.226 | | E(DIHE)=1499.578 E(IMPR)=219.372 E(VDW )=806.477 E(ELEC)=-15590.441 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=45.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.682 E(kin)=43.899 temperature=3.294 | | Etotal =105.867 grad(E)=0.432 E(BOND)=40.539 E(ANGL)=34.217 | | E(DIHE)=6.390 E(IMPR)=15.467 E(VDW )=37.898 E(ELEC)=69.748 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=5.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5274.603 E(kin)=5113.592 temperature=383.699 | | Etotal =-10388.195 grad(E)=28.941 E(BOND)=1637.549 E(ANGL)=1128.304 | | E(DIHE)=1495.117 E(IMPR)=193.198 E(VDW )=835.518 E(ELEC)=-15730.626 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=47.426 | | 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)=-5311.011 E(kin)=4996.086 temperature=374.882 | | Etotal =-10307.098 grad(E)=29.439 E(BOND)=1610.721 E(ANGL)=1183.674 | | E(DIHE)=1489.214 E(IMPR)=222.088 E(VDW )=856.527 E(ELEC)=-15719.831 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=47.516 | | 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)=35.808 E(kin)=44.460 temperature=3.336 | | Etotal =57.223 grad(E)=0.465 E(BOND)=38.071 E(ANGL)=34.836 | | E(DIHE)=6.144 E(IMPR)=13.858 E(VDW )=14.459 E(ELEC)=64.455 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=5.166 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5212.689 E(kin)=5017.588 temperature=376.495 | | Etotal =-10230.277 grad(E)=29.594 E(BOND)=1625.639 E(ANGL)=1189.375 | | E(DIHE)=1496.123 E(IMPR)=220.277 E(VDW )=823.160 E(ELEC)=-15633.571 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=45.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.002 E(kin)=46.635 temperature=3.499 | | Etotal =107.304 grad(E)=0.457 E(BOND)=41.110 E(ANGL)=34.660 | | E(DIHE)=7.979 E(IMPR)=15.004 E(VDW )=39.797 E(ELEC)=91.370 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5381.410 E(kin)=4998.643 temperature=375.074 | | Etotal =-10380.053 grad(E)=29.052 E(BOND)=1659.683 E(ANGL)=1154.876 | | E(DIHE)=1485.123 E(IMPR)=212.970 E(VDW )=836.867 E(ELEC)=-15775.970 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=45.857 | | 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)=-5373.576 E(kin)=5008.461 temperature=375.810 | | Etotal =-10382.037 grad(E)=29.371 E(BOND)=1609.502 E(ANGL)=1177.614 | | E(DIHE)=1495.173 E(IMPR)=209.377 E(VDW )=847.705 E(ELEC)=-15768.367 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=44.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.373 E(kin)=43.069 temperature=3.232 | | Etotal =42.539 grad(E)=0.471 E(BOND)=38.528 E(ANGL)=27.801 | | E(DIHE)=5.180 E(IMPR)=15.876 E(VDW )=17.156 E(ELEC)=38.010 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=4.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5252.911 E(kin)=5015.306 temperature=376.324 | | Etotal =-10268.217 grad(E)=29.538 E(BOND)=1621.605 E(ANGL)=1186.435 | | E(DIHE)=1495.886 E(IMPR)=217.552 E(VDW )=829.297 E(ELEC)=-15667.270 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=45.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.020 E(kin)=45.940 temperature=3.447 | | Etotal =115.786 grad(E)=0.470 E(BOND)=41.079 E(ANGL)=33.469 | | E(DIHE)=7.391 E(IMPR)=15.942 E(VDW )=37.073 E(ELEC)=100.147 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=5.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.03789 0.03554 0.03443 ang. mom. [amu A/ps] : 70385.47746 -27731.00393 -13241.11830 kin. ener. [Kcal/mol] : 1.03751 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-5628.979 E(kin)=4658.172 temperature=349.526 | | Etotal =-10287.151 grad(E)=28.999 E(BOND)=1639.443 E(ANGL)=1182.830 | | E(DIHE)=1485.123 E(IMPR)=298.158 E(VDW )=836.867 E(ELEC)=-15775.970 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=45.857 | | 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 500042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5900.519 E(kin)=4683.333 temperature=351.414 | | Etotal =-10583.852 grad(E)=28.760 E(BOND)=1600.366 E(ANGL)=1098.831 | | E(DIHE)=1498.500 E(IMPR)=215.201 E(VDW )=859.301 E(ELEC)=-15916.166 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=53.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5833.150 E(kin)=4698.537 temperature=352.555 | | Etotal =-10531.687 grad(E)=28.769 E(BOND)=1565.407 E(ANGL)=1140.538 | | E(DIHE)=1495.198 E(IMPR)=226.765 E(VDW )=811.873 E(ELEC)=-15825.247 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=50.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.338 E(kin)=47.205 temperature=3.542 | | Etotal =73.314 grad(E)=0.191 E(BOND)=31.029 E(ANGL)=22.774 | | E(DIHE)=4.433 E(IMPR)=19.913 E(VDW )=21.068 E(ELEC)=38.886 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=5.148 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 500838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6065.808 E(kin)=4724.383 temperature=354.495 | | Etotal =-10790.191 grad(E)=28.163 E(BOND)=1538.745 E(ANGL)=1067.538 | | E(DIHE)=1509.043 E(IMPR)=200.678 E(VDW )=962.154 E(ELEC)=-16118.556 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=46.969 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5998.036 E(kin)=4685.427 temperature=351.571 | | Etotal =-10683.463 grad(E)=28.498 E(BOND)=1551.234 E(ANGL)=1110.217 | | E(DIHE)=1498.772 E(IMPR)=209.803 E(VDW )=887.038 E(ELEC)=-15993.162 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=49.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.332 E(kin)=26.842 temperature=2.014 | | Etotal =46.711 grad(E)=0.170 E(BOND)=25.324 E(ANGL)=19.802 | | E(DIHE)=5.569 E(IMPR)=6.726 E(VDW )=28.704 E(ELEC)=50.754 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5915.593 E(kin)=4691.982 temperature=352.063 | | Etotal =-10607.575 grad(E)=28.634 E(BOND)=1558.320 E(ANGL)=1125.377 | | E(DIHE)=1496.985 E(IMPR)=218.284 E(VDW )=849.455 E(ELEC)=-15909.204 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=49.995 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.365 E(kin)=38.954 temperature=2.923 | | Etotal =97.659 grad(E)=0.226 E(BOND)=29.194 E(ANGL)=26.177 | | E(DIHE)=5.341 E(IMPR)=17.112 E(VDW )=45.236 E(ELEC)=95.357 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=5.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 501726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6146.606 E(kin)=4679.648 temperature=351.138 | | Etotal =-10826.254 grad(E)=28.443 E(BOND)=1559.675 E(ANGL)=1097.103 | | E(DIHE)=1501.718 E(IMPR)=207.714 E(VDW )=888.282 E(ELEC)=-16122.544 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=40.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6092.030 E(kin)=4674.141 temperature=350.725 | | Etotal =-10766.171 grad(E)=28.329 E(BOND)=1545.548 E(ANGL)=1111.739 | | E(DIHE)=1504.098 E(IMPR)=203.090 E(VDW )=927.467 E(ELEC)=-16106.731 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=46.079 | | 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)=23.139 E(kin)=28.586 temperature=2.145 | | Etotal =40.159 grad(E)=0.175 E(BOND)=34.045 E(ANGL)=15.523 | | E(DIHE)=5.179 E(IMPR)=10.682 E(VDW )=40.251 E(ELEC)=35.101 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=5.429 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5974.405 E(kin)=4686.035 temperature=351.617 | | Etotal =-10660.440 grad(E)=28.532 E(BOND)=1554.063 E(ANGL)=1120.831 | | E(DIHE)=1499.356 E(IMPR)=213.219 E(VDW )=875.459 E(ELEC)=-15975.047 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=48.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.355 E(kin)=36.806 temperature=2.762 | | Etotal =111.738 grad(E)=0.255 E(BOND)=31.477 E(ANGL)=24.052 | | E(DIHE)=6.261 E(IMPR)=16.868 E(VDW )=57.067 E(ELEC)=123.057 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6290.669 E(kin)=4682.396 temperature=351.344 | | Etotal =-10973.065 grad(E)=27.939 E(BOND)=1512.321 E(ANGL)=1116.362 | | E(DIHE)=1509.574 E(IMPR)=201.328 E(VDW )=891.698 E(ELEC)=-16248.957 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=43.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6204.404 E(kin)=4682.356 temperature=351.341 | | Etotal =-10886.760 grad(E)=28.109 E(BOND)=1529.636 E(ANGL)=1103.404 | | E(DIHE)=1497.623 E(IMPR)=215.926 E(VDW )=867.938 E(ELEC)=-16147.157 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=43.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.148 E(kin)=34.492 temperature=2.588 | | Etotal =56.762 grad(E)=0.172 E(BOND)=32.573 E(ANGL)=18.598 | | E(DIHE)=5.360 E(IMPR)=9.391 E(VDW )=19.497 E(ELEC)=65.689 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=4.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6031.905 E(kin)=4685.115 temperature=351.548 | | Etotal =-10717.020 grad(E)=28.426 E(BOND)=1547.956 E(ANGL)=1116.474 | | E(DIHE)=1498.922 E(IMPR)=213.896 E(VDW )=873.579 E(ELEC)=-16018.074 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=47.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.424 E(kin)=36.277 temperature=2.722 | | Etotal =140.618 grad(E)=0.299 E(BOND)=33.470 E(ANGL)=24.027 | | E(DIHE)=6.095 E(IMPR)=15.389 E(VDW )=50.479 E(ELEC)=134.127 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=5.919 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.03932 0.02366 -0.04362 ang. mom. [amu A/ps] : 172350.60167 24844.55166-147362.96172 kin. ener. [Kcal/mol] : 1.07098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-6513.320 E(kin)=4367.307 temperature=327.701 | | Etotal =-10880.627 grad(E)=27.978 E(BOND)=1494.191 E(ANGL)=1146.399 | | E(DIHE)=1509.574 E(IMPR)=281.859 E(VDW )=891.698 E(ELEC)=-16248.957 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=43.713 | | 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 506511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6902.053 E(kin)=4346.030 temperature=326.105 | | Etotal =-11248.083 grad(E)=27.333 E(BOND)=1475.870 E(ANGL)=1068.289 | | E(DIHE)=1491.971 E(IMPR)=209.631 E(VDW )=932.476 E(ELEC)=-16468.040 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=39.863 | | 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)=-6729.779 E(kin)=4378.775 temperature=328.562 | | Etotal =-11108.554 grad(E)=27.604 E(BOND)=1489.620 E(ANGL)=1089.397 | | E(DIHE)=1499.642 E(IMPR)=219.463 E(VDW )=925.386 E(ELEC)=-16377.038 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=41.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.524 E(kin)=31.102 temperature=2.334 | | Etotal =108.632 grad(E)=0.235 E(BOND)=37.543 E(ANGL)=34.083 | | E(DIHE)=5.562 E(IMPR)=16.571 E(VDW )=12.026 E(ELEC)=55.502 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7013.310 E(kin)=4345.044 temperature=326.031 | | Etotal =-11358.353 grad(E)=26.941 E(BOND)=1491.011 E(ANGL)=1064.168 | | E(DIHE)=1496.454 E(IMPR)=194.806 E(VDW )=1062.307 E(ELEC)=-16719.810 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=51.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6977.397 E(kin)=4344.502 temperature=325.990 | | Etotal =-11321.899 grad(E)=27.256 E(BOND)=1463.299 E(ANGL)=1050.025 | | E(DIHE)=1497.965 E(IMPR)=198.292 E(VDW )=997.409 E(ELEC)=-16578.368 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=46.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.521 E(kin)=36.127 temperature=2.711 | | Etotal =43.907 grad(E)=0.315 E(BOND)=33.324 E(ANGL)=21.284 | | E(DIHE)=3.215 E(IMPR)=10.082 E(VDW )=36.732 E(ELEC)=71.107 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=4.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6853.588 E(kin)=4361.639 temperature=327.276 | | Etotal =-11215.226 grad(E)=27.430 E(BOND)=1476.460 E(ANGL)=1069.711 | | E(DIHE)=1498.804 E(IMPR)=208.878 E(VDW )=961.397 E(ELEC)=-16477.703 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=44.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.441 E(kin)=37.814 temperature=2.837 | | Etotal =135.068 grad(E)=0.328 E(BOND)=37.857 E(ANGL)=34.567 | | E(DIHE)=4.620 E(IMPR)=17.326 E(VDW )=45.208 E(ELEC)=119.171 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7073.684 E(kin)=4309.698 temperature=323.379 | | Etotal =-11383.383 grad(E)=27.120 E(BOND)=1488.189 E(ANGL)=1008.004 | | E(DIHE)=1491.141 E(IMPR)=200.828 E(VDW )=1030.213 E(ELEC)=-16663.389 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=59.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7046.889 E(kin)=4338.607 temperature=325.548 | | Etotal =-11385.497 grad(E)=27.150 E(BOND)=1452.156 E(ANGL)=1045.418 | | E(DIHE)=1485.856 E(IMPR)=191.998 E(VDW )=1026.584 E(ELEC)=-16646.129 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=56.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.935 E(kin)=20.363 temperature=1.528 | | Etotal =27.479 grad(E)=0.169 E(BOND)=28.496 E(ANGL)=22.556 | | E(DIHE)=5.327 E(IMPR)=7.083 E(VDW )=25.925 E(ELEC)=31.035 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6918.022 E(kin)=4353.962 temperature=326.700 | | Etotal =-11271.983 grad(E)=27.337 E(BOND)=1468.358 E(ANGL)=1061.613 | | E(DIHE)=1494.488 E(IMPR)=203.251 E(VDW )=983.126 E(ELEC)=-16533.845 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=48.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.467 E(kin)=34.776 temperature=2.609 | | Etotal =137.319 grad(E)=0.314 E(BOND)=36.843 E(ANGL)=33.126 | | E(DIHE)=7.806 E(IMPR)=16.738 E(VDW )=50.307 E(ELEC)=126.857 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7174.274 E(kin)=4345.133 temperature=326.037 | | Etotal =-11519.407 grad(E)=27.004 E(BOND)=1484.628 E(ANGL)=1037.930 | | E(DIHE)=1489.344 E(IMPR)=209.296 E(VDW )=1063.216 E(ELEC)=-16857.706 | | E(HARM)=0.000 E(CDIH)=2.158 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7140.568 E(kin)=4344.176 temperature=325.966 | | Etotal =-11484.744 grad(E)=27.022 E(BOND)=1450.681 E(ANGL)=1030.984 | | E(DIHE)=1498.761 E(IMPR)=193.870 E(VDW )=1033.771 E(ELEC)=-16746.802 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=51.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.061 E(kin)=28.522 temperature=2.140 | | Etotal =40.832 grad(E)=0.142 E(BOND)=30.353 E(ANGL)=15.202 | | E(DIHE)=5.773 E(IMPR)=8.945 E(VDW )=36.092 E(ELEC)=67.688 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6973.658 E(kin)=4351.515 temperature=326.516 | | Etotal =-11325.173 grad(E)=27.258 E(BOND)=1463.939 E(ANGL)=1053.956 | | E(DIHE)=1495.556 E(IMPR)=200.906 E(VDW )=995.787 E(ELEC)=-16587.084 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=48.992 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.323 E(kin)=33.591 temperature=2.521 | | Etotal =151.812 grad(E)=0.312 E(BOND)=36.152 E(ANGL)=32.506 | | E(DIHE)=7.580 E(IMPR)=15.704 E(VDW )=52.007 E(ELEC)=147.371 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=7.387 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.00557 -0.00653 -0.02095 ang. mom. [amu A/ps] :-188092.70908 134952.56602-168042.22579 kin. ener. [Kcal/mol] : 0.13691 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-7434.200 E(kin)=3993.437 temperature=299.648 | | Etotal =-11427.637 grad(E)=27.113 E(BOND)=1468.299 E(ANGL)=1064.231 | | E(DIHE)=1489.344 E(IMPR)=291.094 E(VDW )=1063.216 E(ELEC)=-16857.706 | | E(HARM)=0.000 E(CDIH)=2.158 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 | ------------------------------------------------------------------------------- NBONDS: found 513993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7773.696 E(kin)=4021.837 temperature=301.779 | | Etotal =-11795.533 grad(E)=26.302 E(BOND)=1451.281 E(ANGL)=941.429 | | E(DIHE)=1494.679 E(IMPR)=200.730 E(VDW )=994.759 E(ELEC)=-16939.279 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=60.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7630.612 E(kin)=4040.129 temperature=303.151 | | Etotal =-11670.741 grad(E)=26.642 E(BOND)=1428.619 E(ANGL)=1011.692 | | E(DIHE)=1494.274 E(IMPR)=203.202 E(VDW )=998.219 E(ELEC)=-16863.070 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=54.431 | | 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)=112.266 E(kin)=24.630 temperature=1.848 | | Etotal =102.170 grad(E)=0.216 E(BOND)=37.894 E(ANGL)=25.994 | | E(DIHE)=5.234 E(IMPR)=15.456 E(VDW )=49.096 E(ELEC)=33.378 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7805.407 E(kin)=3997.337 temperature=299.941 | | Etotal =-11802.744 grad(E)=26.374 E(BOND)=1460.030 E(ANGL)=1008.992 | | E(DIHE)=1498.255 E(IMPR)=186.757 E(VDW )=1117.806 E(ELEC)=-17124.121 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=46.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7774.276 E(kin)=4001.466 temperature=300.250 | | Etotal =-11775.741 grad(E)=26.424 E(BOND)=1415.779 E(ANGL)=983.873 | | E(DIHE)=1498.021 E(IMPR)=192.866 E(VDW )=1072.010 E(ELEC)=-16996.228 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=54.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.222 E(kin)=23.992 temperature=1.800 | | Etotal =29.658 grad(E)=0.177 E(BOND)=35.830 E(ANGL)=18.416 | | E(DIHE)=4.902 E(IMPR)=12.795 E(VDW )=45.176 E(ELEC)=67.004 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=8.618 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7702.444 E(kin)=4020.797 temperature=301.701 | | Etotal =-11723.241 grad(E)=26.533 E(BOND)=1422.199 E(ANGL)=997.782 | | E(DIHE)=1496.148 E(IMPR)=198.034 E(VDW )=1035.114 E(ELEC)=-16929.649 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=54.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.750 E(kin)=31.062 temperature=2.331 | | Etotal =91.736 grad(E)=0.226 E(BOND)=37.431 E(ANGL)=26.475 | | E(DIHE)=5.406 E(IMPR)=15.100 E(VDW )=59.891 E(ELEC)=85.056 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=7.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7891.772 E(kin)=4027.800 temperature=302.226 | | Etotal =-11919.572 grad(E)=26.146 E(BOND)=1415.705 E(ANGL)=999.974 | | E(DIHE)=1488.839 E(IMPR)=196.813 E(VDW )=1073.932 E(ELEC)=-17137.806 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=39.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7844.404 E(kin)=4009.351 temperature=300.842 | | Etotal =-11853.756 grad(E)=26.329 E(BOND)=1415.086 E(ANGL)=995.843 | | E(DIHE)=1491.774 E(IMPR)=189.261 E(VDW )=1097.163 E(ELEC)=-17092.373 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=46.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.671 E(kin)=19.016 temperature=1.427 | | Etotal =42.353 grad(E)=0.140 E(BOND)=24.783 E(ANGL)=17.154 | | E(DIHE)=3.977 E(IMPR)=11.153 E(VDW )=21.551 E(ELEC)=30.411 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7749.764 E(kin)=4016.982 temperature=301.415 | | Etotal =-11766.746 grad(E)=26.465 E(BOND)=1419.828 E(ANGL)=997.136 | | E(DIHE)=1494.690 E(IMPR)=195.110 E(VDW )=1055.797 E(ELEC)=-16983.890 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=51.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.656 E(kin)=28.158 temperature=2.113 | | Etotal =99.968 grad(E)=0.223 E(BOND)=33.912 E(ANGL)=23.795 | | E(DIHE)=5.385 E(IMPR)=14.512 E(VDW )=58.324 E(ELEC)=104.955 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7932.707 E(kin)=4009.800 temperature=300.876 | | Etotal =-11942.507 grad(E)=26.101 E(BOND)=1462.256 E(ANGL)=964.741 | | E(DIHE)=1512.147 E(IMPR)=197.325 E(VDW )=1135.326 E(ELEC)=-17264.843 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=46.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7904.695 E(kin)=4003.019 temperature=300.367 | | Etotal =-11907.714 grad(E)=26.268 E(BOND)=1416.616 E(ANGL)=971.939 | | E(DIHE)=1494.884 E(IMPR)=191.186 E(VDW )=1121.232 E(ELEC)=-17154.976 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=48.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.171 E(kin)=16.243 temperature=1.219 | | Etotal =20.363 grad(E)=0.116 E(BOND)=29.107 E(ANGL)=18.197 | | E(DIHE)=8.260 E(IMPR)=7.122 E(VDW )=23.279 E(ELEC)=51.800 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=4.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7788.497 E(kin)=4013.491 temperature=301.153 | | Etotal =-11801.988 grad(E)=26.416 E(BOND)=1419.025 E(ANGL)=990.837 | | E(DIHE)=1494.738 E(IMPR)=194.129 E(VDW )=1072.156 E(ELEC)=-17026.662 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=51.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.512 E(kin)=26.404 temperature=1.981 | | Etotal =106.418 grad(E)=0.219 E(BOND)=32.806 E(ANGL)=25.029 | | E(DIHE)=6.230 E(IMPR)=13.172 E(VDW )=59.072 E(ELEC)=120.086 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=7.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.02971 0.00337 0.01808 ang. mom. [amu A/ps] : 11857.81035 -48168.18705 -92758.87183 kin. ener. [Kcal/mol] : 0.32610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-8169.915 E(kin)=3701.223 temperature=277.722 | | Etotal =-11871.138 grad(E)=26.273 E(BOND)=1445.783 E(ANGL)=991.459 | | E(DIHE)=1512.147 E(IMPR)=258.448 E(VDW )=1135.326 E(ELEC)=-17264.843 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=46.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8528.236 E(kin)=3708.250 temperature=278.249 | | Etotal =-12236.486 grad(E)=25.283 E(BOND)=1398.571 E(ANGL)=907.976 | | E(DIHE)=1502.217 E(IMPR)=178.005 E(VDW )=1118.164 E(ELEC)=-17381.618 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=37.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8386.214 E(kin)=3708.991 temperature=278.305 | | Etotal =-12095.205 grad(E)=25.589 E(BOND)=1373.220 E(ANGL)=926.957 | | E(DIHE)=1503.760 E(IMPR)=193.011 E(VDW )=1135.178 E(ELEC)=-17284.415 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=54.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.455 E(kin)=27.587 temperature=2.070 | | Etotal =92.013 grad(E)=0.244 E(BOND)=54.443 E(ANGL)=24.096 | | E(DIHE)=4.810 E(IMPR)=16.402 E(VDW )=15.552 E(ELEC)=54.704 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=6.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8662.029 E(kin)=3654.379 temperature=274.207 | | Etotal =-12316.408 grad(E)=25.135 E(BOND)=1414.452 E(ANGL)=887.181 | | E(DIHE)=1495.501 E(IMPR)=174.028 E(VDW )=1117.251 E(ELEC)=-17464.834 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=57.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8611.825 E(kin)=3680.094 temperature=276.136 | | Etotal =-12291.919 grad(E)=25.260 E(BOND)=1355.648 E(ANGL)=920.764 | | E(DIHE)=1492.745 E(IMPR)=184.054 E(VDW )=1111.080 E(ELEC)=-17406.682 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=48.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.139 E(kin)=26.860 temperature=2.015 | | Etotal =38.261 grad(E)=0.191 E(BOND)=51.132 E(ANGL)=21.133 | | E(DIHE)=4.589 E(IMPR)=9.728 E(VDW )=20.796 E(ELEC)=54.463 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8499.020 E(kin)=3694.543 temperature=277.220 | | Etotal =-12193.562 grad(E)=25.424 E(BOND)=1364.434 E(ANGL)=923.861 | | E(DIHE)=1498.252 E(IMPR)=188.533 E(VDW )=1123.129 E(ELEC)=-17345.549 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=51.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.235 E(kin)=30.822 temperature=2.313 | | Etotal =120.993 grad(E)=0.274 E(BOND)=53.540 E(ANGL)=22.873 | | E(DIHE)=7.241 E(IMPR)=14.209 E(VDW )=21.962 E(ELEC)=81.955 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=6.432 | | 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 518948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8714.322 E(kin)=3666.903 temperature=275.146 | | Etotal =-12381.226 grad(E)=24.771 E(BOND)=1381.032 E(ANGL)=899.564 | | E(DIHE)=1501.926 E(IMPR)=177.324 E(VDW )=1235.967 E(ELEC)=-17630.895 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=51.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8687.852 E(kin)=3671.017 temperature=275.455 | | Etotal =-12358.869 grad(E)=25.151 E(BOND)=1350.486 E(ANGL)=901.888 | | E(DIHE)=1497.342 E(IMPR)=188.012 E(VDW )=1185.700 E(ELEC)=-17538.166 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=53.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.052 E(kin)=26.007 temperature=1.951 | | Etotal =36.394 grad(E)=0.225 E(BOND)=52.904 E(ANGL)=21.574 | | E(DIHE)=4.896 E(IMPR)=9.179 E(VDW )=35.050 E(ELEC)=70.615 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=4.788 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8561.964 E(kin)=3686.701 temperature=276.632 | | Etotal =-12248.664 grad(E)=25.333 E(BOND)=1359.785 E(ANGL)=916.536 | | E(DIHE)=1497.949 E(IMPR)=188.359 E(VDW )=1143.986 E(ELEC)=-17409.754 | | E(HARM)=0.000 E(CDIH)=2.655 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.020 E(kin)=31.334 temperature=2.351 | | Etotal =127.568 grad(E)=0.289 E(BOND)=53.732 E(ANGL)=24.723 | | E(DIHE)=6.567 E(IMPR)=12.757 E(VDW )=40.013 E(ELEC)=119.936 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 520026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8836.072 E(kin)=3659.673 temperature=274.604 | | Etotal =-12495.745 grad(E)=24.855 E(BOND)=1410.311 E(ANGL)=898.125 | | E(DIHE)=1495.405 E(IMPR)=178.525 E(VDW )=1141.543 E(ELEC)=-17676.688 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=53.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8764.591 E(kin)=3680.372 temperature=276.157 | | Etotal =-12444.963 grad(E)=25.011 E(BOND)=1344.986 E(ANGL)=903.968 | | E(DIHE)=1491.039 E(IMPR)=178.648 E(VDW )=1189.384 E(ELEC)=-17609.815 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=54.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.568 E(kin)=25.694 temperature=1.928 | | Etotal =50.403 grad(E)=0.249 E(BOND)=49.701 E(ANGL)=22.756 | | E(DIHE)=4.239 E(IMPR)=7.222 E(VDW )=25.359 E(ELEC)=41.668 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=5.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8612.620 E(kin)=3685.119 temperature=276.513 | | Etotal =-12297.739 grad(E)=25.253 E(BOND)=1356.085 E(ANGL)=913.394 | | E(DIHE)=1496.221 E(IMPR)=185.931 E(VDW )=1155.335 E(ELEC)=-17459.770 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=52.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.973 E(kin)=30.148 temperature=2.262 | | Etotal =141.652 grad(E)=0.313 E(BOND)=53.141 E(ANGL)=24.850 | | E(DIHE)=6.767 E(IMPR)=12.360 E(VDW )=41.809 E(ELEC)=136.847 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.04150 0.00775 0.04605 ang. mom. [amu A/ps] : 70995.52013-123923.53020 -710.67819 kin. ener. [Kcal/mol] : 1.04272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-9126.368 E(kin)=3301.036 temperature=247.694 | | Etotal =-12427.403 grad(E)=25.143 E(BOND)=1395.875 E(ANGL)=924.737 | | E(DIHE)=1495.405 E(IMPR)=234.691 E(VDW )=1141.543 E(ELEC)=-17676.688 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=53.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9441.471 E(kin)=3307.147 temperature=248.152 | | Etotal =-12748.618 grad(E)=24.592 E(BOND)=1391.303 E(ANGL)=833.158 | | E(DIHE)=1492.711 E(IMPR)=168.091 E(VDW )=1203.780 E(ELEC)=-17905.814 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=64.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9309.716 E(kin)=3370.691 temperature=252.920 | | Etotal =-12680.407 grad(E)=24.456 E(BOND)=1314.115 E(ANGL)=863.669 | | E(DIHE)=1494.297 E(IMPR)=192.021 E(VDW )=1165.263 E(ELEC)=-17766.502 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=54.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.088 E(kin)=26.918 temperature=2.020 | | Etotal =88.153 grad(E)=0.305 E(BOND)=57.116 E(ANGL)=23.993 | | E(DIHE)=3.512 E(IMPR)=14.254 E(VDW )=35.168 E(ELEC)=98.296 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9527.457 E(kin)=3346.912 temperature=251.136 | | Etotal =-12874.369 grad(E)=24.066 E(BOND)=1359.612 E(ANGL)=839.252 | | E(DIHE)=1496.326 E(IMPR)=167.153 E(VDW )=1268.103 E(ELEC)=-18060.865 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=54.075 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9465.091 E(kin)=3342.381 temperature=250.796 | | Etotal =-12807.472 grad(E)=24.191 E(BOND)=1303.199 E(ANGL)=839.192 | | E(DIHE)=1502.896 E(IMPR)=180.248 E(VDW )=1239.421 E(ELEC)=-17932.359 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=57.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.271 E(kin)=27.394 temperature=2.055 | | Etotal =45.968 grad(E)=0.122 E(BOND)=60.264 E(ANGL)=17.780 | | E(DIHE)=5.620 E(IMPR)=10.752 E(VDW )=22.182 E(ELEC)=69.770 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9387.403 E(kin)=3356.536 temperature=251.858 | | Etotal =-12743.939 grad(E)=24.324 E(BOND)=1308.657 E(ANGL)=851.430 | | E(DIHE)=1498.597 E(IMPR)=186.135 E(VDW )=1202.342 E(ELEC)=-17849.431 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=56.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.926 E(kin)=30.625 temperature=2.298 | | Etotal =94.754 grad(E)=0.268 E(BOND)=58.964 E(ANGL)=24.406 | | E(DIHE)=6.360 E(IMPR)=13.930 E(VDW )=47.321 E(ELEC)=118.921 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9689.525 E(kin)=3333.755 temperature=250.149 | | Etotal =-13023.280 grad(E)=23.750 E(BOND)=1308.214 E(ANGL)=822.231 | | E(DIHE)=1499.772 E(IMPR)=169.988 E(VDW )=1411.141 E(ELEC)=-18278.210 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=41.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9620.865 E(kin)=3351.669 temperature=251.493 | | Etotal =-12972.534 grad(E)=23.874 E(BOND)=1288.993 E(ANGL)=823.806 | | E(DIHE)=1500.425 E(IMPR)=174.203 E(VDW )=1333.437 E(ELEC)=-18147.477 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=52.266 | | 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)=50.194 E(kin)=15.388 temperature=1.155 | | Etotal =46.652 grad(E)=0.168 E(BOND)=54.377 E(ANGL)=14.846 | | E(DIHE)=6.006 E(IMPR)=7.348 E(VDW )=37.060 E(ELEC)=93.590 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9465.224 E(kin)=3354.914 temperature=251.736 | | Etotal =-12820.138 grad(E)=24.174 E(BOND)=1302.102 E(ANGL)=842.222 | | E(DIHE)=1499.206 E(IMPR)=182.157 E(VDW )=1246.041 E(ELEC)=-17948.780 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=54.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.437 E(kin)=26.635 temperature=1.999 | | Etotal =135.364 grad(E)=0.319 E(BOND)=58.218 E(ANGL)=25.301 | | E(DIHE)=6.303 E(IMPR)=13.379 E(VDW )=75.959 E(ELEC)=179.132 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=5.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9753.991 E(kin)=3306.176 temperature=248.079 | | Etotal =-13060.166 grad(E)=23.846 E(BOND)=1268.399 E(ANGL)=848.196 | | E(DIHE)=1496.461 E(IMPR)=166.238 E(VDW )=1319.689 E(ELEC)=-18217.861 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=55.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9703.381 E(kin)=3339.088 temperature=250.549 | | Etotal =-13042.469 grad(E)=23.771 E(BOND)=1289.607 E(ANGL)=815.715 | | E(DIHE)=1498.529 E(IMPR)=172.610 E(VDW )=1385.792 E(ELEC)=-18259.069 | | E(HARM)=0.000 E(CDIH)=2.455 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.424 E(kin)=22.131 temperature=1.661 | | Etotal =43.909 grad(E)=0.121 E(BOND)=55.147 E(ANGL)=13.535 | | E(DIHE)=3.627 E(IMPR)=6.627 E(VDW )=40.431 E(ELEC)=48.620 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=5.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9524.763 E(kin)=3350.957 temperature=251.439 | | Etotal =-12875.720 grad(E)=24.073 E(BOND)=1298.979 E(ANGL)=835.595 | | E(DIHE)=1499.037 E(IMPR)=179.770 E(VDW )=1280.978 E(ELEC)=-18026.352 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=54.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.472 E(kin)=26.486 temperature=1.987 | | Etotal =153.274 grad(E)=0.333 E(BOND)=57.720 E(ANGL)=25.645 | | E(DIHE)=5.759 E(IMPR)=12.741 E(VDW )=91.640 E(ELEC)=206.663 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=5.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.05856 0.01260 -0.00776 ang. mom. [amu A/ps] : 61636.40055 103594.48690 217803.74951 kin. ener. [Kcal/mol] : 0.97460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-9979.334 E(kin)=3017.452 temperature=226.415 | | Etotal =-12996.786 grad(E)=24.239 E(BOND)=1256.139 E(ANGL)=874.437 | | E(DIHE)=1496.461 E(IMPR)=215.637 E(VDW )=1319.689 E(ELEC)=-18217.861 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=55.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10291.152 E(kin)=3025.587 temperature=227.025 | | Etotal =-13316.739 grad(E)=23.113 E(BOND)=1233.787 E(ANGL)=796.216 | | E(DIHE)=1498.391 E(IMPR)=161.859 E(VDW )=1375.395 E(ELEC)=-18440.792 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=52.176 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10198.409 E(kin)=3036.422 temperature=227.838 | | Etotal =-13234.831 grad(E)=23.333 E(BOND)=1229.217 E(ANGL)=805.208 | | E(DIHE)=1496.287 E(IMPR)=180.574 E(VDW )=1322.838 E(ELEC)=-18324.800 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=53.092 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.671 E(kin)=34.424 temperature=2.583 | | Etotal =83.228 grad(E)=0.234 E(BOND)=20.241 E(ANGL)=21.882 | | E(DIHE)=5.157 E(IMPR)=9.421 E(VDW )=28.109 E(ELEC)=76.002 | | E(HARM)=0.000 E(CDIH)=1.202 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 532580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10381.644 E(kin)=2990.555 temperature=224.397 | | Etotal =-13372.199 grad(E)=23.107 E(BOND)=1255.734 E(ANGL)=761.427 | | E(DIHE)=1498.551 E(IMPR)=184.619 E(VDW )=1418.105 E(ELEC)=-18548.239 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=55.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10354.725 E(kin)=3008.936 temperature=225.776 | | Etotal =-13363.661 grad(E)=23.074 E(BOND)=1216.304 E(ANGL)=778.106 | | E(DIHE)=1497.347 E(IMPR)=176.452 E(VDW )=1392.072 E(ELEC)=-18481.229 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=54.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.726 E(kin)=21.441 temperature=1.609 | | Etotal =27.934 grad(E)=0.165 E(BOND)=19.335 E(ANGL)=17.754 | | E(DIHE)=6.603 E(IMPR)=7.904 E(VDW )=12.971 E(ELEC)=26.296 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10276.567 E(kin)=3022.679 temperature=226.807 | | Etotal =-13299.246 grad(E)=23.203 E(BOND)=1222.760 E(ANGL)=791.657 | | E(DIHE)=1496.817 E(IMPR)=178.513 E(VDW )=1357.455 E(ELEC)=-18403.015 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=53.861 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.935 E(kin)=31.800 temperature=2.386 | | Etotal =89.459 grad(E)=0.240 E(BOND)=20.819 E(ANGL)=24.096 | | E(DIHE)=5.948 E(IMPR)=8.936 E(VDW )=40.957 E(ELEC)=96.703 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=3.307 | | 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 534134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10485.664 E(kin)=2982.476 temperature=223.790 | | Etotal =-13468.140 grad(E)=22.873 E(BOND)=1233.808 E(ANGL)=778.767 | | E(DIHE)=1493.230 E(IMPR)=169.460 E(VDW )=1452.804 E(ELEC)=-18660.356 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=59.521 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10429.315 E(kin)=3011.162 temperature=225.943 | | Etotal =-13440.477 grad(E)=22.940 E(BOND)=1219.218 E(ANGL)=781.153 | | E(DIHE)=1499.169 E(IMPR)=166.370 E(VDW )=1449.857 E(ELEC)=-18613.561 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=54.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.320 E(kin)=14.460 temperature=1.085 | | Etotal =40.468 grad(E)=0.132 E(BOND)=18.151 E(ANGL)=10.956 | | E(DIHE)=5.037 E(IMPR)=8.634 E(VDW )=27.098 E(ELEC)=61.683 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=5.078 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10327.483 E(kin)=3018.840 temperature=226.519 | | Etotal =-13346.323 grad(E)=23.115 E(BOND)=1221.580 E(ANGL)=788.156 | | E(DIHE)=1497.601 E(IMPR)=174.465 E(VDW )=1388.256 E(ELEC)=-18473.197 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=53.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.557 E(kin)=27.809 temperature=2.087 | | Etotal =101.556 grad(E)=0.244 E(BOND)=20.039 E(ANGL)=21.251 | | E(DIHE)=5.768 E(IMPR)=10.529 E(VDW )=57.100 E(ELEC)=131.733 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10469.272 E(kin)=3007.449 temperature=225.664 | | Etotal =-13476.721 grad(E)=22.812 E(BOND)=1214.577 E(ANGL)=775.385 | | E(DIHE)=1498.587 E(IMPR)=167.443 E(VDW )=1409.324 E(ELEC)=-18592.488 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=46.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10451.737 E(kin)=2996.976 temperature=224.878 | | Etotal =-13448.714 grad(E)=22.893 E(BOND)=1216.327 E(ANGL)=786.397 | | E(DIHE)=1490.131 E(IMPR)=171.703 E(VDW )=1423.666 E(ELEC)=-18589.681 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=50.705 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.835 E(kin)=19.388 temperature=1.455 | | Etotal =23.669 grad(E)=0.115 E(BOND)=13.920 E(ANGL)=14.228 | | E(DIHE)=4.333 E(IMPR)=7.117 E(VDW )=20.084 E(ELEC)=16.851 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=4.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10358.547 E(kin)=3013.374 temperature=226.109 | | Etotal =-13371.921 grad(E)=23.060 E(BOND)=1220.266 E(ANGL)=787.716 | | E(DIHE)=1495.734 E(IMPR)=173.775 E(VDW )=1397.108 E(ELEC)=-18502.318 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=53.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.772 E(kin)=27.633 temperature=2.073 | | Etotal =99.202 grad(E)=0.240 E(BOND)=18.836 E(ANGL)=19.746 | | E(DIHE)=6.333 E(IMPR)=9.861 E(VDW )=52.738 E(ELEC)=125.021 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.01062 0.01546 -0.00646 ang. mom. [amu A/ps] : 127117.19141-105925.35524 29725.02484 kin. ener. [Kcal/mol] : 0.10515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-10795.482 E(kin)=2658.198 temperature=199.458 | | Etotal =-13453.680 grad(E)=22.906 E(BOND)=1201.209 E(ANGL)=800.273 | | E(DIHE)=1498.587 E(IMPR)=178.964 E(VDW )=1409.324 E(ELEC)=-18592.488 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=46.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11151.541 E(kin)=2695.283 temperature=202.241 | | Etotal =-13846.824 grad(E)=21.848 E(BOND)=1154.900 E(ANGL)=717.701 | | E(DIHE)=1495.665 E(IMPR)=159.702 E(VDW )=1390.418 E(ELEC)=-18823.434 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=56.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10995.635 E(kin)=2709.630 temperature=203.317 | | Etotal =-13705.265 grad(E)=22.199 E(BOND)=1178.570 E(ANGL)=741.466 | | E(DIHE)=1496.379 E(IMPR)=162.348 E(VDW )=1396.871 E(ELEC)=-18738.752 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=54.943 | | 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 50 steps ----------------------- | E(kin)+E(total)=109.502 E(kin)=18.103 temperature=1.358 | | Etotal =100.092 grad(E)=0.244 E(BOND)=16.002 E(ANGL)=22.317 | | E(DIHE)=3.987 E(IMPR)=6.312 E(VDW )=11.437 E(ELEC)=66.191 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11197.711 E(kin)=2655.570 temperature=199.261 | | Etotal =-13853.281 grad(E)=21.979 E(BOND)=1186.861 E(ANGL)=692.443 | | E(DIHE)=1501.199 E(IMPR)=170.795 E(VDW )=1562.777 E(ELEC)=-19024.242 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=55.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11179.407 E(kin)=2670.323 temperature=200.368 | | Etotal =-13849.730 grad(E)=21.859 E(BOND)=1162.853 E(ANGL)=719.962 | | E(DIHE)=1499.679 E(IMPR)=167.490 E(VDW )=1470.740 E(ELEC)=-18926.747 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=53.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.540 E(kin)=12.042 temperature=0.904 | | Etotal =16.748 grad(E)=0.103 E(BOND)=17.136 E(ANGL)=13.177 | | E(DIHE)=5.813 E(IMPR)=7.644 E(VDW )=50.216 E(ELEC)=65.648 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=4.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11087.521 E(kin)=2689.977 temperature=201.843 | | Etotal =-13777.498 grad(E)=22.029 E(BOND)=1170.711 E(ANGL)=730.714 | | E(DIHE)=1498.029 E(IMPR)=164.919 E(VDW )=1433.805 E(ELEC)=-18832.750 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=54.255 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.541 E(kin)=24.953 temperature=1.872 | | Etotal =101.819 grad(E)=0.253 E(BOND)=18.347 E(ANGL)=21.247 | | E(DIHE)=5.250 E(IMPR)=7.466 E(VDW )=51.869 E(ELEC)=114.808 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=4.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11281.171 E(kin)=2674.883 temperature=200.710 | | Etotal =-13956.054 grad(E)=21.722 E(BOND)=1155.179 E(ANGL)=706.883 | | E(DIHE)=1498.827 E(IMPR)=160.234 E(VDW )=1521.129 E(ELEC)=-19051.413 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=50.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11245.998 E(kin)=2676.195 temperature=200.809 | | Etotal =-13922.193 grad(E)=21.740 E(BOND)=1160.064 E(ANGL)=704.317 | | E(DIHE)=1499.023 E(IMPR)=162.878 E(VDW )=1552.567 E(ELEC)=-19053.909 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=50.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.450 E(kin)=17.814 temperature=1.337 | | Etotal =27.753 grad(E)=0.144 E(BOND)=16.911 E(ANGL)=13.411 | | E(DIHE)=3.488 E(IMPR)=7.964 E(VDW )=13.391 E(ELEC)=24.081 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.243 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11140.347 E(kin)=2685.383 temperature=201.498 | | Etotal =-13825.730 grad(E)=21.933 E(BOND)=1167.162 E(ANGL)=721.915 | | E(DIHE)=1498.361 E(IMPR)=164.239 E(VDW )=1473.392 E(ELEC)=-18906.469 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=53.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.434 E(kin)=23.729 temperature=1.781 | | Etotal =108.723 grad(E)=0.261 E(BOND)=18.572 E(ANGL)=22.710 | | E(DIHE)=4.759 E(IMPR)=7.696 E(VDW )=70.623 E(ELEC)=140.889 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=4.071 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11277.224 E(kin)=2651.637 temperature=198.966 | | Etotal =-13928.862 grad(E)=21.799 E(BOND)=1198.354 E(ANGL)=704.483 | | E(DIHE)=1502.247 E(IMPR)=156.905 E(VDW )=1478.049 E(ELEC)=-19028.044 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=57.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11286.434 E(kin)=2664.419 temperature=199.925 | | Etotal =-13950.853 grad(E)=21.645 E(BOND)=1151.597 E(ANGL)=703.300 | | E(DIHE)=1498.538 E(IMPR)=158.943 E(VDW )=1471.448 E(ELEC)=-18989.935 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=53.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.780 E(kin)=14.209 temperature=1.066 | | Etotal =15.836 grad(E)=0.149 E(BOND)=16.629 E(ANGL)=12.667 | | E(DIHE)=5.280 E(IMPR)=8.207 E(VDW )=18.765 E(ELEC)=28.260 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11176.869 E(kin)=2680.142 temperature=201.105 | | Etotal =-13857.011 grad(E)=21.861 E(BOND)=1163.271 E(ANGL)=717.261 | | E(DIHE)=1498.405 E(IMPR)=162.915 E(VDW )=1472.906 E(ELEC)=-18927.336 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=53.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.018 E(kin)=23.562 temperature=1.768 | | Etotal =108.921 grad(E)=0.268 E(BOND)=19.320 E(ANGL)=22.179 | | E(DIHE)=4.895 E(IMPR)=8.156 E(VDW )=61.883 E(ELEC)=128.036 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=3.921 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.00721 -0.00802 0.00095 ang. mom. [amu A/ps] : 7108.65631-303860.86341 31988.93743 kin. ener. [Kcal/mol] : 0.03133 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-11594.417 E(kin)=2319.005 temperature=174.007 | | Etotal =-13913.421 grad(E)=21.858 E(BOND)=1187.230 E(ANGL)=726.032 | | E(DIHE)=1502.247 E(IMPR)=161.920 E(VDW )=1478.049 E(ELEC)=-19028.044 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=57.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11994.538 E(kin)=2341.062 temperature=175.662 | | Etotal =-14335.600 grad(E)=20.424 E(BOND)=1097.252 E(ANGL)=649.803 | | E(DIHE)=1500.895 E(IMPR)=142.452 E(VDW )=1538.372 E(ELEC)=-19315.227 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=48.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11825.714 E(kin)=2381.349 temperature=178.685 | | Etotal =-14207.063 grad(E)=20.728 E(BOND)=1092.902 E(ANGL)=654.969 | | E(DIHE)=1506.452 E(IMPR)=151.759 E(VDW )=1483.226 E(ELEC)=-19152.065 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=54.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.433 E(kin)=26.629 temperature=1.998 | | Etotal =105.620 grad(E)=0.331 E(BOND)=21.337 E(ANGL)=17.749 | | E(DIHE)=3.371 E(IMPR)=8.633 E(VDW )=33.787 E(ELEC)=108.441 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=4.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12013.048 E(kin)=2333.915 temperature=175.126 | | Etotal =-14346.963 grad(E)=20.413 E(BOND)=1111.461 E(ANGL)=630.958 | | E(DIHE)=1502.915 E(IMPR)=142.853 E(VDW )=1573.887 E(ELEC)=-19359.880 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=49.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12008.594 E(kin)=2334.246 temperature=175.150 | | Etotal =-14342.840 grad(E)=20.333 E(BOND)=1079.658 E(ANGL)=635.621 | | E(DIHE)=1499.115 E(IMPR)=149.393 E(VDW )=1553.042 E(ELEC)=-19309.885 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=48.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.529 E(kin)=14.167 temperature=1.063 | | Etotal =14.286 grad(E)=0.134 E(BOND)=21.250 E(ANGL)=11.776 | | E(DIHE)=2.828 E(IMPR)=7.606 E(VDW )=18.305 E(ELEC)=33.522 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=2.194 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11917.154 E(kin)=2357.798 temperature=176.918 | | Etotal =-14274.952 grad(E)=20.530 E(BOND)=1086.280 E(ANGL)=645.295 | | E(DIHE)=1502.783 E(IMPR)=150.576 E(VDW )=1518.134 E(ELEC)=-19230.975 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=51.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.080 E(kin)=31.774 temperature=2.384 | | Etotal =101.433 grad(E)=0.320 E(BOND)=22.300 E(ANGL)=17.901 | | E(DIHE)=4.810 E(IMPR)=8.222 E(VDW )=44.237 E(ELEC)=112.554 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=4.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12049.492 E(kin)=2317.174 temperature=173.869 | | Etotal =-14366.666 grad(E)=20.330 E(BOND)=1085.950 E(ANGL)=636.845 | | E(DIHE)=1492.730 E(IMPR)=143.791 E(VDW )=1563.154 E(ELEC)=-19351.286 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=61.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12035.250 E(kin)=2336.458 temperature=175.316 | | Etotal =-14371.708 grad(E)=20.232 E(BOND)=1079.706 E(ANGL)=643.460 | | E(DIHE)=1493.282 E(IMPR)=146.553 E(VDW )=1562.934 E(ELEC)=-19354.222 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=54.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.982 E(kin)=13.019 temperature=0.977 | | Etotal =17.831 grad(E)=0.177 E(BOND)=23.234 E(ANGL)=11.632 | | E(DIHE)=5.994 E(IMPR)=6.751 E(VDW )=7.212 E(ELEC)=21.246 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=3.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11956.519 E(kin)=2350.684 temperature=176.384 | | Etotal =-14307.204 grad(E)=20.431 E(BOND)=1084.089 E(ANGL)=644.684 | | E(DIHE)=1499.616 E(IMPR)=149.235 E(VDW )=1533.067 E(ELEC)=-19272.058 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=52.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.880 E(kin)=28.823 temperature=2.163 | | Etotal =95.108 grad(E)=0.314 E(BOND)=22.827 E(ANGL)=16.108 | | E(DIHE)=6.889 E(IMPR)=7.991 E(VDW )=42.047 E(ELEC)=109.415 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=4.386 | | 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 544974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12078.449 E(kin)=2319.774 temperature=174.064 | | Etotal =-14398.223 grad(E)=20.542 E(BOND)=1094.052 E(ANGL)=638.079 | | E(DIHE)=1490.153 E(IMPR)=152.931 E(VDW )=1514.396 E(ELEC)=-19344.583 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12054.301 E(kin)=2336.292 temperature=175.304 | | Etotal =-14390.593 grad(E)=20.205 E(BOND)=1072.361 E(ANGL)=640.669 | | E(DIHE)=1494.896 E(IMPR)=145.026 E(VDW )=1512.952 E(ELEC)=-19313.540 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=55.143 | | 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)=11.956 E(kin)=14.961 temperature=1.123 | | Etotal =20.973 grad(E)=0.234 E(BOND)=23.975 E(ANGL)=12.288 | | E(DIHE)=2.653 E(IMPR)=7.134 E(VDW )=28.221 E(ELEC)=36.957 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11980.965 E(kin)=2347.086 temperature=176.114 | | Etotal =-14328.051 grad(E)=20.375 E(BOND)=1081.157 E(ANGL)=643.680 | | E(DIHE)=1498.436 E(IMPR)=148.183 E(VDW )=1528.038 E(ELEC)=-19282.428 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=53.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.086 E(kin)=26.793 temperature=2.010 | | Etotal =90.542 grad(E)=0.312 E(BOND)=23.670 E(ANGL)=15.342 | | E(DIHE)=6.445 E(IMPR)=7.996 E(VDW )=40.012 E(ELEC)=98.198 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=4.249 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.00288 -0.00242 0.03433 ang. mom. [amu A/ps] : 103881.68158 -63729.61445 121215.25855 kin. ener. [Kcal/mol] : 0.31865 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-12365.105 E(kin)=2013.699 temperature=151.098 | | Etotal =-14378.804 grad(E)=20.649 E(BOND)=1088.221 E(ANGL)=659.236 | | E(DIHE)=1490.153 E(IMPR)=157.023 E(VDW )=1514.396 E(ELEC)=-19344.583 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12725.954 E(kin)=2015.408 temperature=151.226 | | Etotal =-14741.362 grad(E)=19.363 E(BOND)=1023.073 E(ANGL)=608.487 | | E(DIHE)=1492.709 E(IMPR)=141.676 E(VDW )=1564.974 E(ELEC)=-19628.807 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=55.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12587.486 E(kin)=2042.986 temperature=153.296 | | Etotal =-14630.472 grad(E)=19.707 E(BOND)=1025.155 E(ANGL)=610.909 | | E(DIHE)=1495.297 E(IMPR)=146.102 E(VDW )=1488.359 E(ELEC)=-19453.956 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=55.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.480 E(kin)=24.340 temperature=1.826 | | Etotal =96.166 grad(E)=0.311 E(BOND)=23.874 E(ANGL)=19.310 | | E(DIHE)=2.750 E(IMPR)=6.307 E(VDW )=30.509 E(ELEC)=82.048 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12842.647 E(kin)=2005.891 temperature=150.512 | | Etotal =-14848.538 grad(E)=19.032 E(BOND)=1043.882 E(ANGL)=578.017 | | E(DIHE)=1488.651 E(IMPR)=139.141 E(VDW )=1717.914 E(ELEC)=-19876.330 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=59.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12789.294 E(kin)=2012.895 temperature=151.038 | | Etotal =-14802.188 grad(E)=19.217 E(BOND)=1009.909 E(ANGL)=584.386 | | E(DIHE)=1489.457 E(IMPR)=143.266 E(VDW )=1632.184 E(ELEC)=-19720.289 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=57.179 | | 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)=33.185 E(kin)=12.516 temperature=0.939 | | Etotal =32.938 grad(E)=0.133 E(BOND)=24.416 E(ANGL)=9.455 | | E(DIHE)=2.583 E(IMPR)=5.909 E(VDW )=44.620 E(ELEC)=80.822 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12688.390 E(kin)=2027.940 temperature=152.167 | | Etotal =-14716.330 grad(E)=19.462 E(BOND)=1017.532 E(ANGL)=597.648 | | E(DIHE)=1492.377 E(IMPR)=144.684 E(VDW )=1560.272 E(ELEC)=-19587.123 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=56.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.606 E(kin)=24.514 temperature=1.839 | | Etotal =111.973 grad(E)=0.343 E(BOND)=25.321 E(ANGL)=20.174 | | E(DIHE)=3.955 E(IMPR)=6.274 E(VDW )=81.439 E(ELEC)=156.094 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=4.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12875.778 E(kin)=1996.106 temperature=149.778 | | Etotal =-14871.884 grad(E)=19.118 E(BOND)=1028.147 E(ANGL)=580.361 | | E(DIHE)=1494.082 E(IMPR)=139.797 E(VDW )=1623.989 E(ELEC)=-19792.443 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=52.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12857.529 E(kin)=2003.164 temperature=150.308 | | Etotal =-14860.694 grad(E)=19.061 E(BOND)=1005.077 E(ANGL)=580.622 | | E(DIHE)=1488.723 E(IMPR)=135.976 E(VDW )=1673.876 E(ELEC)=-19802.091 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=55.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.044 E(kin)=16.819 temperature=1.262 | | Etotal =20.141 grad(E)=0.159 E(BOND)=21.562 E(ANGL)=12.034 | | E(DIHE)=5.009 E(IMPR)=4.948 E(VDW )=30.255 E(ELEC)=30.740 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=2.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12744.770 E(kin)=2019.682 temperature=151.547 | | Etotal =-14764.451 grad(E)=19.328 E(BOND)=1013.380 E(ANGL)=591.972 | | E(DIHE)=1491.159 E(IMPR)=141.781 E(VDW )=1598.140 E(ELEC)=-19658.779 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=55.994 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.364 E(kin)=25.126 temperature=1.885 | | Etotal =114.565 grad(E)=0.350 E(BOND)=24.838 E(ANGL)=19.596 | | E(DIHE)=4.665 E(IMPR)=7.159 E(VDW )=87.147 E(ELEC)=163.792 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12879.078 E(kin)=1959.083 temperature=147.000 | | Etotal =-14838.161 grad(E)=19.391 E(BOND)=1051.903 E(ANGL)=576.094 | | E(DIHE)=1490.757 E(IMPR)=136.150 E(VDW )=1575.603 E(ELEC)=-19737.401 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=66.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12871.611 E(kin)=1999.017 temperature=149.996 | | Etotal =-14870.628 grad(E)=19.005 E(BOND)=1002.379 E(ANGL)=574.445 | | E(DIHE)=1495.836 E(IMPR)=138.802 E(VDW )=1610.739 E(ELEC)=-19750.558 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=55.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.742 E(kin)=13.075 temperature=0.981 | | Etotal =14.369 grad(E)=0.176 E(BOND)=22.494 E(ANGL)=13.737 | | E(DIHE)=2.770 E(IMPR)=6.526 E(VDW )=12.761 E(ELEC)=24.964 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=5.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12776.480 E(kin)=2014.515 temperature=151.159 | | Etotal =-14790.996 grad(E)=19.247 E(BOND)=1010.630 E(ANGL)=587.591 | | E(DIHE)=1492.328 E(IMPR)=141.036 E(VDW )=1601.290 E(ELEC)=-19681.724 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=55.985 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.936 E(kin)=24.419 temperature=1.832 | | Etotal =109.587 grad(E)=0.345 E(BOND)=24.736 E(ANGL)=19.819 | | E(DIHE)=4.726 E(IMPR)=7.124 E(VDW )=75.937 E(ELEC)=147.838 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=4.057 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.00414 -0.01400 0.01427 ang. mom. [amu A/ps] : -57384.96968 -93000.13601-184096.52812 kin. ener. [Kcal/mol] : 0.11134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-13201.001 E(kin)=1615.161 temperature=121.194 | | Etotal =-14816.162 grad(E)=19.529 E(BOND)=1051.903 E(ANGL)=595.308 | | E(DIHE)=1490.757 E(IMPR)=138.934 E(VDW )=1575.603 E(ELEC)=-19737.401 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=66.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13527.539 E(kin)=1675.354 temperature=125.710 | | Etotal =-15202.893 grad(E)=17.735 E(BOND)=979.965 E(ANGL)=516.451 | | E(DIHE)=1500.106 E(IMPR)=128.062 E(VDW )=1645.766 E(ELEC)=-20029.962 | | E(HARM)=0.000 E(CDIH)=2.680 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13388.787 E(kin)=1706.656 temperature=128.059 | | Etotal =-15095.442 grad(E)=17.983 E(BOND)=957.907 E(ANGL)=531.184 | | E(DIHE)=1494.846 E(IMPR)=129.586 E(VDW )=1585.065 E(ELEC)=-19849.383 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=53.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.487 E(kin)=23.429 temperature=1.758 | | Etotal =95.519 grad(E)=0.434 E(BOND)=21.682 E(ANGL)=18.677 | | E(DIHE)=2.249 E(IMPR)=6.240 E(VDW )=34.617 E(ELEC)=103.411 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=5.877 | | 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 549046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13630.252 E(kin)=1663.991 temperature=124.858 | | Etotal =-15294.243 grad(E)=17.409 E(BOND)=968.852 E(ANGL)=491.139 | | E(DIHE)=1494.226 E(IMPR)=135.436 E(VDW )=1695.056 E(ELEC)=-20134.603 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=54.336 | | 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)=-13574.443 E(kin)=1677.925 temperature=125.903 | | Etotal =-15252.367 grad(E)=17.520 E(BOND)=940.940 E(ANGL)=515.840 | | E(DIHE)=1492.441 E(IMPR)=127.166 E(VDW )=1690.587 E(ELEC)=-20075.556 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=54.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.699 E(kin)=15.984 temperature=1.199 | | Etotal =32.071 grad(E)=0.257 E(BOND)=22.949 E(ANGL)=13.077 | | E(DIHE)=2.592 E(IMPR)=3.335 E(VDW )=17.215 E(ELEC)=36.724 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13481.615 E(kin)=1692.290 temperature=126.981 | | Etotal =-15173.905 grad(E)=17.751 E(BOND)=949.424 E(ANGL)=523.512 | | E(DIHE)=1493.643 E(IMPR)=128.376 E(VDW )=1637.826 E(ELEC)=-19962.469 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=54.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.025 E(kin)=24.669 temperature=1.851 | | Etotal =105.984 grad(E)=0.425 E(BOND)=23.882 E(ANGL)=17.854 | | E(DIHE)=2.708 E(IMPR)=5.147 E(VDW )=59.423 E(ELEC)=137.149 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13623.592 E(kin)=1684.380 temperature=126.388 | | Etotal =-15307.973 grad(E)=17.241 E(BOND)=944.717 E(ANGL)=503.838 | | E(DIHE)=1486.651 E(IMPR)=137.935 E(VDW )=1707.177 E(ELEC)=-20141.943 | | E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=53.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13635.287 E(kin)=1665.317 temperature=124.957 | | Etotal =-15300.605 grad(E)=17.369 E(BOND)=934.055 E(ANGL)=511.335 | | E(DIHE)=1490.624 E(IMPR)=128.434 E(VDW )=1703.068 E(ELEC)=-20124.022 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=53.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.061 E(kin)=10.575 temperature=0.793 | | Etotal =12.345 grad(E)=0.112 E(BOND)=23.741 E(ANGL)=10.984 | | E(DIHE)=6.543 E(IMPR)=6.587 E(VDW )=10.139 E(ELEC)=30.538 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13532.839 E(kin)=1683.299 temperature=126.307 | | Etotal =-15216.138 grad(E)=17.624 E(BOND)=944.301 E(ANGL)=519.453 | | E(DIHE)=1492.637 E(IMPR)=128.395 E(VDW )=1659.573 E(ELEC)=-20016.320 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=54.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.936 E(kin)=24.590 temperature=1.845 | | Etotal =105.387 grad(E)=0.397 E(BOND)=24.912 E(ANGL)=16.902 | | E(DIHE)=4.603 E(IMPR)=5.668 E(VDW )=57.742 E(ELEC)=136.567 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=4.371 | | 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 553070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13636.215 E(kin)=1682.673 temperature=126.260 | | Etotal =-15318.888 grad(E)=17.270 E(BOND)=971.424 E(ANGL)=507.981 | | E(DIHE)=1490.879 E(IMPR)=118.622 E(VDW )=1745.009 E(ELEC)=-20211.016 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=55.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13636.334 E(kin)=1667.627 temperature=125.131 | | Etotal =-15303.961 grad(E)=17.374 E(BOND)=944.465 E(ANGL)=518.306 | | E(DIHE)=1486.174 E(IMPR)=125.977 E(VDW )=1717.863 E(ELEC)=-20152.668 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=53.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.709 E(kin)=8.620 temperature=0.647 | | Etotal =8.531 grad(E)=0.112 E(BOND)=23.346 E(ANGL)=10.243 | | E(DIHE)=3.072 E(IMPR)=4.974 E(VDW )=12.044 E(ELEC)=26.202 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=3.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13558.713 E(kin)=1679.381 temperature=126.013 | | Etotal =-15238.094 grad(E)=17.561 E(BOND)=944.342 E(ANGL)=519.166 | | E(DIHE)=1491.021 E(IMPR)=127.791 E(VDW )=1674.146 E(ELEC)=-20050.407 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=53.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.740 E(kin)=22.762 temperature=1.708 | | Etotal =98.966 grad(E)=0.364 E(BOND)=24.530 E(ANGL)=15.516 | | E(DIHE)=5.107 E(IMPR)=5.601 E(VDW )=56.338 E(ELEC)=132.836 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.00409 0.00628 0.02227 ang. mom. [amu A/ps] : 18759.70996 -1006.24656-153242.92652 kin. ener. [Kcal/mol] : 0.14747 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-13941.177 E(kin)=1362.085 temperature=102.204 | | Etotal =-15303.262 grad(E)=17.360 E(BOND)=971.424 E(ANGL)=523.607 | | E(DIHE)=1490.879 E(IMPR)=118.622 E(VDW )=1745.009 E(ELEC)=-20211.016 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=55.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14298.591 E(kin)=1359.769 temperature=102.030 | | Etotal =-15658.360 grad(E)=15.719 E(BOND)=887.654 E(ANGL)=448.696 | | E(DIHE)=1498.163 E(IMPR)=115.352 E(VDW )=1761.913 E(ELEC)=-20429.769 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=58.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14154.339 E(kin)=1376.288 temperature=103.270 | | Etotal =-15530.627 grad(E)=16.117 E(BOND)=892.670 E(ANGL)=470.599 | | E(DIHE)=1492.303 E(IMPR)=117.880 E(VDW )=1729.223 E(ELEC)=-20288.520 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=53.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.197 E(kin)=19.678 temperature=1.477 | | Etotal =94.701 grad(E)=0.404 E(BOND)=21.840 E(ANGL)=20.037 | | E(DIHE)=2.793 E(IMPR)=4.172 E(VDW )=20.951 E(ELEC)=91.416 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=2.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14360.690 E(kin)=1338.586 temperature=100.441 | | Etotal =-15699.276 grad(E)=15.306 E(BOND)=874.691 E(ANGL)=424.678 | | E(DIHE)=1490.810 E(IMPR)=120.609 E(VDW )=1789.227 E(ELEC)=-20458.307 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=56.996 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14342.360 E(kin)=1339.449 temperature=100.506 | | Etotal =-15681.809 grad(E)=15.584 E(BOND)=875.274 E(ANGL)=445.861 | | E(DIHE)=1490.842 E(IMPR)=117.229 E(VDW )=1785.225 E(ELEC)=-20449.159 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=51.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.951 E(kin)=14.338 temperature=1.076 | | Etotal =19.061 grad(E)=0.321 E(BOND)=18.014 E(ANGL)=13.177 | | E(DIHE)=3.665 E(IMPR)=5.222 E(VDW )=10.505 E(ELEC)=22.606 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=3.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14248.350 E(kin)=1357.868 temperature=101.888 | | Etotal =-15606.218 grad(E)=15.850 E(BOND)=883.972 E(ANGL)=458.230 | | E(DIHE)=1491.572 E(IMPR)=117.555 E(VDW )=1757.224 E(ELEC)=-20368.840 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=52.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.356 E(kin)=25.213 temperature=1.892 | | Etotal =101.882 grad(E)=0.452 E(BOND)=21.827 E(ANGL)=20.989 | | E(DIHE)=3.339 E(IMPR)=4.737 E(VDW )=32.537 E(ELEC)=104.332 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=3.432 | | 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 555114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14381.615 E(kin)=1346.369 temperature=101.025 | | Etotal =-15727.984 grad(E)=15.208 E(BOND)=866.252 E(ANGL)=429.731 | | E(DIHE)=1495.155 E(IMPR)=113.381 E(VDW )=1802.559 E(ELEC)=-20491.056 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=54.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14373.552 E(kin)=1335.480 temperature=100.208 | | Etotal =-15709.032 grad(E)=15.489 E(BOND)=872.094 E(ANGL)=441.524 | | E(DIHE)=1488.319 E(IMPR)=115.971 E(VDW )=1807.117 E(ELEC)=-20488.236 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=52.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.822 E(kin)=11.302 temperature=0.848 | | Etotal =13.004 grad(E)=0.220 E(BOND)=15.621 E(ANGL)=11.508 | | E(DIHE)=5.170 E(IMPR)=4.278 E(VDW )=16.020 E(ELEC)=26.043 | | E(HARM)=0.000 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=4.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14290.084 E(kin)=1350.406 temperature=101.328 | | Etotal =-15640.489 grad(E)=15.730 E(BOND)=880.013 E(ANGL)=452.662 | | E(DIHE)=1490.488 E(IMPR)=117.027 E(VDW )=1773.855 E(ELEC)=-20408.639 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=52.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.421 E(kin)=24.037 temperature=1.804 | | Etotal =96.568 grad(E)=0.426 E(BOND)=20.744 E(ANGL)=19.996 | | E(DIHE)=4.324 E(IMPR)=4.650 E(VDW )=36.668 E(ELEC)=103.203 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14389.690 E(kin)=1327.700 temperature=99.624 | | Etotal =-15717.390 grad(E)=15.550 E(BOND)=876.353 E(ANGL)=443.255 | | E(DIHE)=1489.661 E(IMPR)=117.231 E(VDW )=1796.255 E(ELEC)=-20494.888 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=53.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14377.286 E(kin)=1333.583 temperature=100.066 | | Etotal =-15710.868 grad(E)=15.496 E(BOND)=870.931 E(ANGL)=443.443 | | E(DIHE)=1490.414 E(IMPR)=113.439 E(VDW )=1787.415 E(ELEC)=-20473.400 | | E(HARM)=0.000 E(CDIH)=1.476 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 50 steps ----------------------- | E(kin)+E(total)=6.464 E(kin)=11.475 temperature=0.861 | | Etotal =13.877 grad(E)=0.252 E(BOND)=14.295 E(ANGL)=9.718 | | E(DIHE)=1.655 E(IMPR)=3.104 E(VDW )=14.493 E(ELEC)=18.143 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=6.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14311.884 E(kin)=1346.200 temperature=101.012 | | Etotal =-15658.084 grad(E)=15.672 E(BOND)=877.742 E(ANGL)=450.357 | | E(DIHE)=1490.470 E(IMPR)=116.130 E(VDW )=1777.245 E(ELEC)=-20424.829 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=53.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.901 E(kin)=22.788 temperature=1.710 | | Etotal =89.280 grad(E)=0.403 E(BOND)=19.730 E(ANGL)=18.424 | | E(DIHE)=3.835 E(IMPR)=4.586 E(VDW )=33.097 E(ELEC)=94.110 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=4.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.00333 0.01043 -0.01229 ang. mom. [amu A/ps] : 14401.47860 -4934.57762 5692.22564 kin. ener. [Kcal/mol] : 0.07242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-14707.846 E(kin)=1009.544 temperature=75.751 | | Etotal =-15717.390 grad(E)=15.550 E(BOND)=876.353 E(ANGL)=443.255 | | E(DIHE)=1489.661 E(IMPR)=117.231 E(VDW )=1796.255 E(ELEC)=-20494.888 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=53.804 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15053.594 E(kin)=1027.246 temperature=77.080 | | Etotal =-16080.840 grad(E)=13.453 E(BOND)=802.651 E(ANGL)=391.104 | | E(DIHE)=1490.233 E(IMPR)=102.060 E(VDW )=1818.998 E(ELEC)=-20735.957 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=49.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14927.614 E(kin)=1041.668 temperature=78.162 | | Etotal =-15969.282 grad(E)=14.025 E(BOND)=812.943 E(ANGL)=401.414 | | E(DIHE)=1488.986 E(IMPR)=105.657 E(VDW )=1782.532 E(ELEC)=-20615.150 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=52.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.360 E(kin)=24.745 temperature=1.857 | | Etotal =88.227 grad(E)=0.403 E(BOND)=16.949 E(ANGL)=9.739 | | E(DIHE)=1.938 E(IMPR)=6.159 E(VDW )=23.995 E(ELEC)=71.995 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=3.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15117.411 E(kin)=993.409 temperature=74.541 | | Etotal =-16110.820 grad(E)=13.538 E(BOND)=821.413 E(ANGL)=373.259 | | E(DIHE)=1485.246 E(IMPR)=103.125 E(VDW )=1880.899 E(ELEC)=-20832.855 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=56.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15096.492 E(kin)=1006.635 temperature=75.533 | | Etotal =-16103.128 grad(E)=13.493 E(BOND)=804.480 E(ANGL)=382.375 | | E(DIHE)=1486.587 E(IMPR)=105.100 E(VDW )=1856.341 E(ELEC)=-20790.431 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=50.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.367 E(kin)=10.280 temperature=0.771 | | Etotal =15.655 grad(E)=0.155 E(BOND)=12.287 E(ANGL)=6.709 | | E(DIHE)=2.917 E(IMPR)=4.812 E(VDW )=21.174 E(ELEC)=26.816 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15012.053 E(kin)=1024.152 temperature=76.847 | | Etotal =-16036.205 grad(E)=13.759 E(BOND)=808.711 E(ANGL)=391.894 | | E(DIHE)=1487.786 E(IMPR)=105.378 E(VDW )=1819.437 E(ELEC)=-20702.791 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=51.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.741 E(kin)=25.803 temperature=1.936 | | Etotal =92.159 grad(E)=0.405 E(BOND)=15.395 E(ANGL)=12.671 | | E(DIHE)=2.751 E(IMPR)=5.534 E(VDW )=43.290 E(ELEC)=103.112 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=3.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15115.517 E(kin)=999.026 temperature=74.962 | | Etotal =-16114.543 grad(E)=13.406 E(BOND)=801.070 E(ANGL)=394.841 | | E(DIHE)=1484.336 E(IMPR)=107.035 E(VDW )=1860.233 E(ELEC)=-20817.522 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=54.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15123.861 E(kin)=999.469 temperature=74.995 | | Etotal =-16123.331 grad(E)=13.405 E(BOND)=799.670 E(ANGL)=381.432 | | E(DIHE)=1485.122 E(IMPR)=104.699 E(VDW )=1863.910 E(ELEC)=-20810.853 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=51.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.968 E(kin)=10.486 temperature=0.787 | | Etotal =11.413 grad(E)=0.143 E(BOND)=12.146 E(ANGL)=7.078 | | E(DIHE)=2.254 E(IMPR)=3.573 E(VDW )=12.213 E(ELEC)=11.193 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=3.203 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15049.323 E(kin)=1015.924 temperature=76.230 | | Etotal =-16065.247 grad(E)=13.641 E(BOND)=805.698 E(ANGL)=388.407 | | E(DIHE)=1486.898 E(IMPR)=105.152 E(VDW )=1834.261 E(ELEC)=-20738.812 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=51.726 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.839 E(kin)=24.817 temperature=1.862 | | Etotal =85.979 grad(E)=0.379 E(BOND)=15.012 E(ANGL)=12.168 | | E(DIHE)=2.884 E(IMPR)=4.977 E(VDW )=41.696 E(ELEC)=98.614 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15123.779 E(kin)=993.213 temperature=74.526 | | Etotal =-16116.992 grad(E)=13.568 E(BOND)=814.223 E(ANGL)=392.050 | | E(DIHE)=1481.389 E(IMPR)=101.445 E(VDW )=1830.349 E(ELEC)=-20793.525 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=54.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15108.176 E(kin)=1000.745 temperature=75.091 | | Etotal =-16108.921 grad(E)=13.457 E(BOND)=800.795 E(ANGL)=388.999 | | E(DIHE)=1483.546 E(IMPR)=103.917 E(VDW )=1806.844 E(ELEC)=-20745.609 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=51.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.902 E(kin)=9.805 temperature=0.736 | | Etotal =13.783 grad(E)=0.169 E(BOND)=11.359 E(ANGL)=7.467 | | E(DIHE)=0.872 E(IMPR)=3.714 E(VDW )=27.102 E(ELEC)=29.872 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15064.036 E(kin)=1012.129 temperature=75.945 | | Etotal =-16076.165 grad(E)=13.595 E(BOND)=804.472 E(ANGL)=388.555 | | E(DIHE)=1486.060 E(IMPR)=104.843 E(VDW )=1827.407 E(ELEC)=-20740.511 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=51.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.074 E(kin)=23.004 temperature=1.726 | | Etotal =77.133 grad(E)=0.349 E(BOND)=14.345 E(ANGL)=11.183 | | E(DIHE)=2.922 E(IMPR)=4.724 E(VDW )=40.355 E(ELEC)=86.749 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=3.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : 0.01014 -0.01205 -0.00075 ang. mom. [amu A/ps] : -13931.28081 -50885.93318 -1288.71080 kin. ener. [Kcal/mol] : 0.06640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-15444.896 E(kin)=672.096 temperature=50.431 | | Etotal =-16116.992 grad(E)=13.568 E(BOND)=814.223 E(ANGL)=392.050 | | E(DIHE)=1481.389 E(IMPR)=101.445 E(VDW )=1830.349 E(ELEC)=-20793.525 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=54.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15790.392 E(kin)=689.423 temperature=51.731 | | Etotal =-16479.815 grad(E)=10.911 E(BOND)=738.202 E(ANGL)=331.085 | | E(DIHE)=1483.954 E(IMPR)=93.840 E(VDW )=1857.207 E(ELEC)=-21038.281 | | E(HARM)=0.000 E(CDIH)=0.557 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15657.527 E(kin)=708.523 temperature=53.164 | | Etotal =-16366.050 grad(E)=11.624 E(BOND)=741.692 E(ANGL)=342.782 | | E(DIHE)=1484.092 E(IMPR)=94.742 E(VDW )=1787.166 E(ELEC)=-20869.048 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=51.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.301 E(kin)=21.983 temperature=1.650 | | Etotal =89.914 grad(E)=0.549 E(BOND)=17.344 E(ANGL)=14.869 | | E(DIHE)=1.501 E(IMPR)=2.899 E(VDW )=34.107 E(ELEC)=87.145 | | E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15850.365 E(kin)=671.847 temperature=50.412 | | Etotal =-16522.212 grad(E)=10.713 E(BOND)=749.064 E(ANGL)=309.419 | | E(DIHE)=1480.939 E(IMPR)=97.321 E(VDW )=1968.216 E(ELEC)=-21181.209 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=52.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15826.951 E(kin)=673.145 temperature=50.510 | | Etotal =-16500.097 grad(E)=10.968 E(BOND)=731.215 E(ANGL)=320.979 | | E(DIHE)=1483.687 E(IMPR)=95.929 E(VDW )=1924.108 E(ELEC)=-21108.505 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=51.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.245 E(kin)=7.606 temperature=0.571 | | Etotal =14.670 grad(E)=0.210 E(BOND)=12.027 E(ANGL)=6.762 | | E(DIHE)=1.365 E(IMPR)=2.377 E(VDW )=35.056 E(ELEC)=46.085 | | E(HARM)=0.000 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=2.840 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15742.239 E(kin)=690.834 temperature=51.837 | | Etotal =-16433.074 grad(E)=11.296 E(BOND)=736.454 E(ANGL)=331.880 | | E(DIHE)=1483.889 E(IMPR)=95.335 E(VDW )=1855.637 E(ELEC)=-20988.776 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=51.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.298 E(kin)=24.155 temperature=1.812 | | Etotal =92.962 grad(E)=0.529 E(BOND)=15.817 E(ANGL)=15.883 | | E(DIHE)=1.449 E(IMPR)=2.717 E(VDW )=76.710 E(ELEC)=138.543 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=2.505 | | 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 561021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15847.868 E(kin)=662.998 temperature=49.748 | | Etotal =-16510.866 grad(E)=10.907 E(BOND)=737.475 E(ANGL)=317.290 | | E(DIHE)=1488.373 E(IMPR)=94.549 E(VDW )=1912.918 E(ELEC)=-21112.715 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15852.968 E(kin)=666.079 temperature=49.979 | | Etotal =-16519.047 grad(E)=10.856 E(BOND)=727.800 E(ANGL)=320.204 | | E(DIHE)=1483.134 E(IMPR)=93.432 E(VDW )=1951.029 E(ELEC)=-21145.812 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=49.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.381 E(kin)=5.108 temperature=0.383 | | Etotal =5.919 grad(E)=0.077 E(BOND)=10.028 E(ANGL)=5.704 | | E(DIHE)=1.925 E(IMPR)=1.928 E(VDW )=20.459 E(ELEC)=24.309 | | E(HARM)=0.000 E(CDIH)=0.279 E(NCS )=0.000 E(NOE )=2.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15779.149 E(kin)=682.583 temperature=51.218 | | Etotal =-16461.731 grad(E)=11.149 E(BOND)=733.569 E(ANGL)=327.988 | | E(DIHE)=1483.638 E(IMPR)=94.701 E(VDW )=1887.434 E(ELEC)=-21041.122 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=50.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.236 E(kin)=23.105 temperature=1.734 | | Etotal =86.113 grad(E)=0.481 E(BOND)=14.729 E(ANGL)=14.468 | | E(DIHE)=1.661 E(IMPR)=2.639 E(VDW )=78.004 E(ELEC)=135.916 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=2.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15833.551 E(kin)=660.203 temperature=49.538 | | Etotal =-16493.755 grad(E)=11.013 E(BOND)=743.812 E(ANGL)=318.861 | | E(DIHE)=1487.163 E(IMPR)=98.265 E(VDW )=1910.156 E(ELEC)=-21102.312 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=49.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15840.751 E(kin)=664.555 temperature=49.865 | | Etotal =-16505.307 grad(E)=10.895 E(BOND)=726.659 E(ANGL)=318.602 | | E(DIHE)=1486.898 E(IMPR)=93.672 E(VDW )=1915.937 E(ELEC)=-21099.355 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=51.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.794 E(kin)=3.617 temperature=0.271 | | Etotal =5.269 grad(E)=0.100 E(BOND)=9.898 E(ANGL)=4.892 | | E(DIHE)=1.409 E(IMPR)=3.472 E(VDW )=4.551 E(ELEC)=10.361 | | E(HARM)=0.000 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=1.525 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15794.549 E(kin)=678.076 temperature=50.879 | | Etotal =-16472.625 grad(E)=11.086 E(BOND)=731.842 E(ANGL)=325.642 | | E(DIHE)=1484.453 E(IMPR)=94.444 E(VDW )=1894.560 E(ELEC)=-21055.680 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=50.977 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.811 E(kin)=21.555 temperature=1.617 | | Etotal =76.972 grad(E)=0.434 E(BOND)=14.005 E(ANGL)=13.397 | | E(DIHE)=2.135 E(IMPR)=2.904 E(VDW )=68.709 E(ELEC)=120.488 | | E(HARM)=0.000 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=2.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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 4471 SELRPN: 532 atoms have been selected out of 4471 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 4471 SELRPN: 532 atoms have been selected out of 4471 SELRPN: 532 atoms have been selected out of 4471 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 SELRPN: 4471 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 SELRPN: 2 atoms have been selected out of 4471 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 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 SELRPN: 6 atoms have been selected out of 4471 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 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 SELRPN: 1 atoms have been selected out of 4471 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 62 atoms have been selected out of 4471 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 SELRPN: 67 atoms have been selected out of 4471 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4471 atoms have been selected out of 4471 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= 13413 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 velocity [A/ps] : -0.01357 0.00358 -0.00387 ang. mom. [amu A/ps] : -16945.14671 -14014.33454 44620.70815 kin. ener. [Kcal/mol] : 0.05665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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)=-16167.178 E(kin)=326.576 temperature=24.505 | | Etotal =-16493.755 grad(E)=11.013 E(BOND)=743.812 E(ANGL)=318.861 | | E(DIHE)=1487.163 E(IMPR)=98.265 E(VDW )=1910.156 E(ELEC)=-21102.312 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=49.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16521.625 E(kin)=346.873 temperature=26.028 | | Etotal =-16868.498 grad(E)=7.680 E(BOND)=658.676 E(ANGL)=256.056 | | E(DIHE)=1485.426 E(IMPR)=81.599 E(VDW )=1953.424 E(ELEC)=-21355.838 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=51.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16391.380 E(kin)=376.601 temperature=28.258 | | Etotal =-16767.981 grad(E)=8.380 E(BOND)=663.226 E(ANGL)=269.127 | | E(DIHE)=1484.668 E(IMPR)=83.522 E(VDW )=1908.132 E(ELEC)=-21229.072 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=51.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.365 E(kin)=24.876 temperature=1.867 | | Etotal =90.527 grad(E)=0.696 E(BOND)=16.993 E(ANGL)=13.614 | | E(DIHE)=1.979 E(IMPR)=4.121 E(VDW )=20.094 E(ELEC)=77.763 | | E(HARM)=0.000 E(CDIH)=0.322 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16573.080 E(kin)=335.307 temperature=25.160 | | Etotal =-16908.387 grad(E)=7.255 E(BOND)=670.246 E(ANGL)=248.417 | | E(DIHE)=1481.771 E(IMPR)=81.665 E(VDW )=2060.048 E(ELEC)=-21503.068 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=50.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16552.832 E(kin)=339.113 temperature=25.445 | | Etotal =-16891.945 grad(E)=7.533 E(BOND)=654.542 E(ANGL)=256.600 | | E(DIHE)=1481.989 E(IMPR)=79.550 E(VDW )=2021.071 E(ELEC)=-21436.750 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=50.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.781 E(kin)=7.967 temperature=0.598 | | Etotal =15.798 grad(E)=0.280 E(BOND)=10.256 E(ANGL)=5.341 | | E(DIHE)=2.066 E(IMPR)=2.064 E(VDW )=31.829 E(ELEC)=44.050 | | E(HARM)=0.000 E(CDIH)=0.273 E(NCS )=0.000 E(NOE )=0.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16472.106 E(kin)=357.857 temperature=26.852 | | Etotal =-16829.963 grad(E)=7.957 E(BOND)=658.884 E(ANGL)=262.863 | | E(DIHE)=1483.328 E(IMPR)=81.536 E(VDW )=1964.602 E(ELEC)=-21332.911 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=50.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.345 E(kin)=26.315 temperature=1.975 | | Etotal =89.800 grad(E)=0.679 E(BOND)=14.691 E(ANGL)=12.090 | | E(DIHE)=2.426 E(IMPR)=3.817 E(VDW )=62.428 E(ELEC)=121.558 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=1.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16571.812 E(kin)=340.474 temperature=25.548 | | Etotal =-16912.286 grad(E)=7.255 E(BOND)=658.354 E(ANGL)=260.464 | | E(DIHE)=1477.640 E(IMPR)=78.781 E(VDW )=1985.878 E(ELEC)=-21424.599 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=50.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16574.376 E(kin)=333.220 temperature=25.003 | | Etotal =-16907.596 grad(E)=7.422 E(BOND)=653.536 E(ANGL)=256.959 | | E(DIHE)=1479.274 E(IMPR)=80.771 E(VDW )=2024.896 E(ELEC)=-21453.026 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=49.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.302 E(kin)=5.819 temperature=0.437 | | Etotal =5.714 grad(E)=0.173 E(BOND)=10.012 E(ANGL)=3.932 | | E(DIHE)=1.455 E(IMPR)=1.191 E(VDW )=26.205 E(ELEC)=28.991 | | E(HARM)=0.000 E(CDIH)=0.269 E(NCS )=0.000 E(NOE )=1.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16506.196 E(kin)=349.645 temperature=26.236 | | Etotal =-16855.841 grad(E)=7.778 E(BOND)=657.102 E(ANGL)=260.895 | | E(DIHE)=1481.977 E(IMPR)=81.281 E(VDW )=1984.700 E(ELEC)=-21372.949 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=50.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.630 E(kin)=24.654 temperature=1.850 | | Etotal =82.014 grad(E)=0.617 E(BOND)=13.552 E(ANGL)=10.504 | | E(DIHE)=2.878 E(IMPR)=3.212 E(VDW )=60.290 E(ELEC)=115.487 | | E(HARM)=0.000 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16564.313 E(kin)=328.414 temperature=24.643 | | Etotal =-16892.727 grad(E)=7.649 E(BOND)=665.010 E(ANGL)=260.570 | | E(DIHE)=1478.325 E(IMPR)=80.196 E(VDW )=1927.749 E(ELEC)=-21355.972 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=50.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16568.320 E(kin)=332.141 temperature=24.922 | | Etotal =-16900.460 grad(E)=7.458 E(BOND)=648.914 E(ANGL)=260.040 | | E(DIHE)=1478.686 E(IMPR)=78.744 E(VDW )=1933.482 E(ELEC)=-21351.269 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=50.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.083 E(kin)=3.376 temperature=0.253 | | Etotal =3.773 grad(E)=0.093 E(BOND)=9.876 E(ANGL)=3.603 | | E(DIHE)=0.701 E(IMPR)=1.415 E(VDW )=22.738 E(ELEC)=26.822 | | E(HARM)=0.000 E(CDIH)=0.204 E(NCS )=0.000 E(NOE )=0.993 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16521.727 E(kin)=345.269 temperature=25.907 | | Etotal =-16866.996 grad(E)=7.698 E(BOND)=655.055 E(ANGL)=260.681 | | E(DIHE)=1481.154 E(IMPR)=80.647 E(VDW )=1971.895 E(ELEC)=-21367.529 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=50.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.697 E(kin)=22.719 temperature=1.705 | | Etotal =73.631 grad(E)=0.554 E(BOND)=13.217 E(ANGL)=9.281 | | E(DIHE)=2.892 E(IMPR)=3.073 E(VDW )=57.856 E(ELEC)=101.345 | | E(HARM)=0.000 E(CDIH)=0.279 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.90349 4.25714 -26.60309 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= 13413 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16892.727 grad(E)=7.649 E(BOND)=665.010 E(ANGL)=260.570 | | E(DIHE)=1478.325 E(IMPR)=80.196 E(VDW )=1927.749 E(ELEC)=-21355.972 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=50.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16900.220 grad(E)=7.340 E(BOND)=661.351 E(ANGL)=257.154 | | E(DIHE)=1478.333 E(IMPR)=79.723 E(VDW )=1927.567 E(ELEC)=-21355.725 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=50.103 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16953.670 grad(E)=4.809 E(BOND)=633.436 E(ANGL)=233.929 | | E(DIHE)=1478.431 E(IMPR)=76.746 E(VDW )=1926.053 E(ELEC)=-21353.509 | | E(HARM)=0.000 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=50.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16986.853 grad(E)=3.897 E(BOND)=607.346 E(ANGL)=225.050 | | E(DIHE)=1478.713 E(IMPR)=76.812 E(VDW )=1924.056 E(ELEC)=-21349.922 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=50.002 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.722 grad(E)=5.130 E(BOND)=586.761 E(ANGL)=221.786 | | E(DIHE)=1478.871 E(IMPR)=80.907 E(VDW )=1922.011 E(ELEC)=-21348.153 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=50.041 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17007.440 grad(E)=4.281 E(BOND)=589.098 E(ANGL)=222.112 | | E(DIHE)=1478.840 E(IMPR)=77.537 E(VDW )=1922.313 E(ELEC)=-21348.431 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=50.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17030.498 grad(E)=2.081 E(BOND)=577.875 E(ANGL)=218.009 | | E(DIHE)=1478.745 E(IMPR)=71.657 E(VDW )=1919.732 E(ELEC)=-21347.624 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=50.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17030.832 grad(E)=2.291 E(BOND)=577.603 E(ANGL)=217.923 | | E(DIHE)=1478.739 E(IMPR)=71.893 E(VDW )=1919.411 E(ELEC)=-21347.515 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=50.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.798 grad(E)=1.771 E(BOND)=574.321 E(ANGL)=216.073 | | E(DIHE)=1478.528 E(IMPR)=70.799 E(VDW )=1917.790 E(ELEC)=-21348.306 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=50.053 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17040.957 grad(E)=2.405 E(BOND)=573.350 E(ANGL)=215.587 | | E(DIHE)=1478.435 E(IMPR)=72.444 E(VDW )=1916.992 E(ELEC)=-21348.711 | | E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=50.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17054.104 grad(E)=2.012 E(BOND)=569.955 E(ANGL)=213.171 | | E(DIHE)=1477.945 E(IMPR)=71.431 E(VDW )=1914.276 E(ELEC)=-21351.681 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=49.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17055.391 grad(E)=2.679 E(BOND)=570.004 E(ANGL)=212.872 | | E(DIHE)=1477.751 E(IMPR)=72.951 E(VDW )=1913.218 E(ELEC)=-21352.941 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=49.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17064.239 grad(E)=3.437 E(BOND)=570.513 E(ANGL)=211.546 | | E(DIHE)=1477.526 E(IMPR)=75.214 E(VDW )=1909.789 E(ELEC)=-21359.601 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=49.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-17065.793 grad(E)=2.366 E(BOND)=569.530 E(ANGL)=211.424 | | E(DIHE)=1477.575 E(IMPR)=72.021 E(VDW )=1910.657 E(ELEC)=-21357.755 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=49.810 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.382 grad(E)=1.919 E(BOND)=569.721 E(ANGL)=210.401 | | E(DIHE)=1477.271 E(IMPR)=71.120 E(VDW )=1908.596 E(ELEC)=-21364.214 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=49.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-17077.460 grad(E)=2.556 E(BOND)=570.896 E(ANGL)=210.534 | | E(DIHE)=1477.152 E(IMPR)=72.438 E(VDW )=1907.809 E(ELEC)=-21367.019 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=49.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17090.978 grad(E)=2.629 E(BOND)=572.811 E(ANGL)=210.445 | | E(DIHE)=1477.186 E(IMPR)=72.252 E(VDW )=1905.779 E(ELEC)=-21379.840 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=49.460 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17091.328 grad(E)=3.089 E(BOND)=573.657 E(ANGL)=210.776 | | E(DIHE)=1477.200 E(IMPR)=73.467 E(VDW )=1905.491 E(ELEC)=-21382.253 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=49.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.053 grad(E)=3.149 E(BOND)=578.057 E(ANGL)=213.248 | | E(DIHE)=1477.010 E(IMPR)=74.223 E(VDW )=1904.276 E(ELEC)=-21398.794 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=49.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17102.634 grad(E)=2.503 E(BOND)=576.712 E(ANGL)=212.452 | | E(DIHE)=1477.035 E(IMPR)=72.521 E(VDW )=1904.403 E(ELEC)=-21395.748 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=49.214 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.466 grad(E)=1.509 E(BOND)=578.305 E(ANGL)=211.852 | | E(DIHE)=1476.862 E(IMPR)=70.654 E(VDW )=1904.014 E(ELEC)=-21404.010 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=49.089 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.630 grad(E)=1.881 E(BOND)=580.317 E(ANGL)=212.015 | | E(DIHE)=1476.794 E(IMPR)=71.449 E(VDW )=1903.975 E(ELEC)=-21407.981 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=49.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-17120.287 grad(E)=1.387 E(BOND)=581.602 E(ANGL)=209.364 | | E(DIHE)=1476.639 E(IMPR)=70.716 E(VDW )=1904.171 E(ELEC)=-21412.609 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=48.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17120.321 grad(E)=1.487 E(BOND)=581.859 E(ANGL)=209.256 | | E(DIHE)=1476.630 E(IMPR)=70.863 E(VDW )=1904.200 E(ELEC)=-21412.964 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=48.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17125.816 grad(E)=1.425 E(BOND)=580.429 E(ANGL)=208.114 | | E(DIHE)=1476.591 E(IMPR)=70.249 E(VDW )=1904.531 E(ELEC)=-21415.542 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=48.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17126.425 grad(E)=1.966 E(BOND)=580.255 E(ANGL)=207.887 | | E(DIHE)=1476.581 E(IMPR)=71.032 E(VDW )=1904.741 E(ELEC)=-21416.730 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=48.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.667 grad(E)=2.110 E(BOND)=578.319 E(ANGL)=207.748 | | E(DIHE)=1476.526 E(IMPR)=70.887 E(VDW )=1905.574 E(ELEC)=-21421.495 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=48.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17132.670 grad(E)=2.158 E(BOND)=578.302 E(ANGL)=207.763 | | E(DIHE)=1476.525 E(IMPR)=70.973 E(VDW )=1905.597 E(ELEC)=-21421.605 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=48.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.407 grad(E)=1.614 E(BOND)=576.575 E(ANGL)=208.338 | | E(DIHE)=1476.753 E(IMPR)=69.884 E(VDW )=1906.793 E(ELEC)=-21427.524 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=48.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.450 grad(E)=1.742 E(BOND)=576.549 E(ANGL)=208.461 | | E(DIHE)=1476.774 E(IMPR)=70.107 E(VDW )=1906.916 E(ELEC)=-21428.031 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=48.927 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17144.194 grad(E)=1.413 E(BOND)=575.313 E(ANGL)=207.670 | | E(DIHE)=1477.013 E(IMPR)=70.118 E(VDW )=1907.992 E(ELEC)=-21432.116 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=48.961 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17144.220 grad(E)=1.519 E(BOND)=575.312 E(ANGL)=207.659 | | E(DIHE)=1477.033 E(IMPR)=70.308 E(VDW )=1908.088 E(ELEC)=-21432.440 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=48.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.549 grad(E)=1.540 E(BOND)=574.313 E(ANGL)=206.958 | | E(DIHE)=1476.918 E(IMPR)=70.514 E(VDW )=1909.085 E(ELEC)=-21435.226 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=49.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.572 grad(E)=1.418 E(BOND)=574.338 E(ANGL)=206.980 | | E(DIHE)=1476.926 E(IMPR)=70.314 E(VDW )=1909.004 E(ELEC)=-21435.015 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=49.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.776 grad(E)=1.086 E(BOND)=573.358 E(ANGL)=206.134 | | E(DIHE)=1476.825 E(IMPR)=69.799 E(VDW )=1909.920 E(ELEC)=-21437.773 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=49.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.795 grad(E)=1.589 E(BOND)=573.215 E(ANGL)=205.879 | | E(DIHE)=1476.763 E(IMPR)=70.525 E(VDW )=1910.727 E(ELEC)=-21439.941 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=49.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.692 grad(E)=1.402 E(BOND)=574.609 E(ANGL)=204.985 | | E(DIHE)=1476.666 E(IMPR)=70.381 E(VDW )=1912.980 E(ELEC)=-21448.583 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=49.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17158.792 grad(E)=1.592 E(BOND)=575.033 E(ANGL)=204.981 | | E(DIHE)=1476.656 E(IMPR)=70.738 E(VDW )=1913.346 E(ELEC)=-21449.852 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=49.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-17160.623 grad(E)=3.104 E(BOND)=579.084 E(ANGL)=204.384 | | E(DIHE)=1476.760 E(IMPR)=74.084 E(VDW )=1916.635 E(ELEC)=-21462.188 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=49.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17162.329 grad(E)=1.714 E(BOND)=576.992 E(ANGL)=204.336 | | E(DIHE)=1476.709 E(IMPR)=71.080 E(VDW )=1915.221 E(ELEC)=-21457.148 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=49.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.593 grad(E)=1.055 E(BOND)=578.933 E(ANGL)=204.172 | | E(DIHE)=1476.847 E(IMPR)=69.651 E(VDW )=1917.334 E(ELEC)=-21464.140 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=49.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17166.779 grad(E)=1.252 E(BOND)=579.680 E(ANGL)=204.291 | | E(DIHE)=1476.887 E(IMPR)=69.737 E(VDW )=1917.911 E(ELEC)=-21465.935 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=49.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17170.253 grad(E)=0.920 E(BOND)=579.363 E(ANGL)=203.671 | | E(DIHE)=1476.701 E(IMPR)=69.300 E(VDW )=1919.556 E(ELEC)=-21469.488 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=49.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.216 grad(E)=1.330 E(BOND)=579.886 E(ANGL)=203.602 | | E(DIHE)=1476.554 E(IMPR)=69.580 E(VDW )=1921.073 E(ELEC)=-21472.569 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=49.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-17171.980 grad(E)=2.619 E(BOND)=580.835 E(ANGL)=203.937 | | E(DIHE)=1476.436 E(IMPR)=72.050 E(VDW )=1924.635 E(ELEC)=-21480.553 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=49.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0002 ----------------------- | Etotal =-17173.644 grad(E)=1.300 E(BOND)=580.091 E(ANGL)=203.590 | | E(DIHE)=1476.482 E(IMPR)=69.499 E(VDW )=1922.976 E(ELEC)=-21476.947 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=49.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17176.611 grad(E)=0.912 E(BOND)=580.184 E(ANGL)=203.979 | | E(DIHE)=1476.664 E(IMPR)=68.972 E(VDW )=1924.924 E(ELEC)=-21481.969 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=49.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17176.862 grad(E)=1.161 E(BOND)=580.517 E(ANGL)=204.323 | | E(DIHE)=1476.742 E(IMPR)=69.132 E(VDW )=1925.708 E(ELEC)=-21483.910 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=49.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17179.283 grad(E)=1.528 E(BOND)=579.900 E(ANGL)=204.779 | | E(DIHE)=1476.779 E(IMPR)=69.503 E(VDW )=1928.173 E(ELEC)=-21488.814 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=49.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17179.291 grad(E)=1.447 E(BOND)=579.909 E(ANGL)=204.739 | | E(DIHE)=1476.776 E(IMPR)=69.394 E(VDW )=1928.041 E(ELEC)=-21488.558 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=49.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17182.248 grad(E)=0.974 E(BOND)=578.760 E(ANGL)=204.891 | | E(DIHE)=1476.775 E(IMPR)=68.800 E(VDW )=1930.679 E(ELEC)=-21492.301 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=49.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17182.395 grad(E)=1.179 E(BOND)=578.621 E(ANGL)=205.048 | | E(DIHE)=1476.778 E(IMPR)=68.980 E(VDW )=1931.436 E(ELEC)=-21493.339 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=49.311 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17184.929 grad(E)=0.826 E(BOND)=577.241 E(ANGL)=204.491 | | E(DIHE)=1476.848 E(IMPR)=68.669 E(VDW )=1933.995 E(ELEC)=-21496.149 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=49.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17185.071 grad(E)=1.014 E(BOND)=576.970 E(ANGL)=204.432 | | E(DIHE)=1476.878 E(IMPR)=68.909 E(VDW )=1934.782 E(ELEC)=-21496.990 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=49.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17187.340 grad(E)=0.832 E(BOND)=576.512 E(ANGL)=204.248 | | E(DIHE)=1476.755 E(IMPR)=68.614 E(VDW )=1937.421 E(ELEC)=-21500.872 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=49.063 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17187.390 grad(E)=0.958 E(BOND)=576.543 E(ANGL)=204.283 | | E(DIHE)=1476.737 E(IMPR)=68.710 E(VDW )=1937.881 E(ELEC)=-21501.534 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=49.054 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17188.919 grad(E)=1.426 E(BOND)=577.298 E(ANGL)=204.647 | | E(DIHE)=1476.748 E(IMPR)=69.335 E(VDW )=1940.752 E(ELEC)=-21507.595 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=48.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17189.031 grad(E)=1.113 E(BOND)=577.059 E(ANGL)=204.517 | | E(DIHE)=1476.743 E(IMPR)=68.928 E(VDW )=1940.148 E(ELEC)=-21506.338 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=48.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17190.911 grad(E)=0.924 E(BOND)=577.896 E(ANGL)=204.833 | | E(DIHE)=1476.735 E(IMPR)=68.843 E(VDW )=1942.486 E(ELEC)=-21511.525 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=48.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17190.952 grad(E)=1.065 E(BOND)=578.105 E(ANGL)=204.933 | | E(DIHE)=1476.735 E(IMPR)=68.985 E(VDW )=1942.892 E(ELEC)=-21512.407 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=48.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.936 grad(E)=0.977 E(BOND)=578.749 E(ANGL)=204.309 | | E(DIHE)=1476.704 E(IMPR)=69.187 E(VDW )=1945.473 E(ELEC)=-21517.185 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=49.002 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.969 grad(E)=1.110 E(BOND)=578.893 E(ANGL)=204.255 | | E(DIHE)=1476.701 E(IMPR)=69.375 E(VDW )=1945.860 E(ELEC)=-21517.887 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=49.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17194.807 grad(E)=1.070 E(BOND)=579.444 E(ANGL)=203.524 | | E(DIHE)=1476.606 E(IMPR)=69.355 E(VDW )=1948.908 E(ELEC)=-21522.649 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=49.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17194.822 grad(E)=0.980 E(BOND)=579.361 E(ANGL)=203.557 | | E(DIHE)=1476.612 E(IMPR)=69.266 E(VDW )=1948.656 E(ELEC)=-21522.263 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=49.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.437 grad(E)=0.795 E(BOND)=579.660 E(ANGL)=203.204 | | E(DIHE)=1476.596 E(IMPR)=69.062 E(VDW )=1950.867 E(ELEC)=-21525.959 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=49.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.459 grad(E)=0.892 E(BOND)=579.744 E(ANGL)=203.183 | | E(DIHE)=1476.595 E(IMPR)=69.149 E(VDW )=1951.167 E(ELEC)=-21526.451 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17198.207 grad(E)=0.670 E(BOND)=580.204 E(ANGL)=203.054 | | E(DIHE)=1476.690 E(IMPR)=69.025 E(VDW )=1953.345 E(ELEC)=-21530.749 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=49.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17198.366 grad(E)=0.869 E(BOND)=580.556 E(ANGL)=203.113 | | E(DIHE)=1476.734 E(IMPR)=69.217 E(VDW )=1954.246 E(ELEC)=-21532.488 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=49.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0004 ----------------------- | Etotal =-17200.103 grad(E)=1.008 E(BOND)=580.818 E(ANGL)=203.110 | | E(DIHE)=1476.563 E(IMPR)=69.502 E(VDW )=1957.243 E(ELEC)=-21537.592 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=49.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17200.106 grad(E)=0.968 E(BOND)=580.788 E(ANGL)=203.098 | | E(DIHE)=1476.569 E(IMPR)=69.455 E(VDW )=1957.123 E(ELEC)=-21537.392 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=49.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17200.956 grad(E)=1.475 E(BOND)=580.342 E(ANGL)=203.138 | | E(DIHE)=1476.413 E(IMPR)=70.002 E(VDW )=1960.117 E(ELEC)=-21541.183 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=49.375 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17201.257 grad(E)=0.921 E(BOND)=580.395 E(ANGL)=203.066 | | E(DIHE)=1476.464 E(IMPR)=69.407 E(VDW )=1959.091 E(ELEC)=-21539.902 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=49.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.690 grad(E)=0.631 E(BOND)=579.422 E(ANGL)=202.832 | | E(DIHE)=1476.526 E(IMPR)=69.071 E(VDW )=1960.932 E(ELEC)=-21541.626 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=49.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17202.924 grad(E)=0.845 E(BOND)=579.017 E(ANGL)=202.804 | | E(DIHE)=1476.567 E(IMPR)=69.169 E(VDW )=1962.058 E(ELEC)=-21542.656 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=49.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17204.154 grad(E)=1.011 E(BOND)=578.626 E(ANGL)=202.365 | | E(DIHE)=1476.641 E(IMPR)=69.484 E(VDW )=1964.687 E(ELEC)=-21545.962 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=49.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17204.173 grad(E)=0.896 E(BOND)=578.637 E(ANGL)=202.393 | | E(DIHE)=1476.632 E(IMPR)=69.356 E(VDW )=1964.395 E(ELEC)=-21545.601 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=49.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17205.455 grad(E)=0.760 E(BOND)=579.139 E(ANGL)=202.190 | | E(DIHE)=1476.538 E(IMPR)=69.289 E(VDW )=1966.778 E(ELEC)=-21549.352 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=49.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17205.456 grad(E)=0.780 E(BOND)=579.162 E(ANGL)=202.190 | | E(DIHE)=1476.536 E(IMPR)=69.306 E(VDW )=1966.845 E(ELEC)=-21549.455 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=49.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17206.663 grad(E)=0.618 E(BOND)=579.608 E(ANGL)=202.267 | | E(DIHE)=1476.431 E(IMPR)=68.944 E(VDW )=1968.682 E(ELEC)=-21552.581 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=49.164 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17206.735 grad(E)=0.774 E(BOND)=579.823 E(ANGL)=202.345 | | E(DIHE)=1476.402 E(IMPR)=68.989 E(VDW )=1969.266 E(ELEC)=-21553.559 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=49.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17207.946 grad(E)=0.945 E(BOND)=580.146 E(ANGL)=202.099 | | E(DIHE)=1476.329 E(IMPR)=69.014 E(VDW )=1971.703 E(ELEC)=-21557.247 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=49.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.947 grad(E)=0.913 E(BOND)=580.125 E(ANGL)=202.100 | | E(DIHE)=1476.331 E(IMPR)=68.990 E(VDW )=1971.620 E(ELEC)=-21557.123 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=49.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17208.915 grad(E)=0.957 E(BOND)=580.412 E(ANGL)=201.900 | | E(DIHE)=1476.398 E(IMPR)=69.061 E(VDW )=1974.087 E(ELEC)=-21560.760 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=49.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17208.956 grad(E)=0.781 E(BOND)=580.330 E(ANGL)=201.910 | | E(DIHE)=1476.386 E(IMPR)=68.912 E(VDW )=1973.669 E(ELEC)=-21560.151 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=49.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.061 grad(E)=0.523 E(BOND)=580.657 E(ANGL)=201.772 | | E(DIHE)=1476.491 E(IMPR)=68.758 E(VDW )=1975.231 E(ELEC)=-21562.942 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=49.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.433 grad(E)=0.692 E(BOND)=581.246 E(ANGL)=201.807 | | E(DIHE)=1476.603 E(IMPR)=68.868 E(VDW )=1976.830 E(ELEC)=-21565.747 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=49.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-17211.658 grad(E)=0.765 E(BOND)=582.147 E(ANGL)=201.874 | | E(DIHE)=1476.667 E(IMPR)=68.843 E(VDW )=1979.281 E(ELEC)=-21570.459 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=49.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17211.661 grad(E)=0.809 E(BOND)=582.220 E(ANGL)=201.891 | | E(DIHE)=1476.672 E(IMPR)=68.873 E(VDW )=1979.428 E(ELEC)=-21570.736 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=49.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17212.453 grad(E)=1.043 E(BOND)=582.873 E(ANGL)=201.504 | | E(DIHE)=1476.648 E(IMPR)=69.224 E(VDW )=1982.126 E(ELEC)=-21574.790 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=49.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17212.568 grad(E)=0.740 E(BOND)=582.635 E(ANGL)=201.571 | | E(DIHE)=1476.652 E(IMPR)=68.924 E(VDW )=1981.411 E(ELEC)=-21573.729 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=49.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17213.536 grad(E)=0.597 E(BOND)=582.286 E(ANGL)=201.001 | | E(DIHE)=1476.694 E(IMPR)=69.029 E(VDW )=1983.094 E(ELEC)=-21575.544 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=49.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17213.617 grad(E)=0.775 E(BOND)=582.226 E(ANGL)=200.831 | | E(DIHE)=1476.711 E(IMPR)=69.221 E(VDW )=1983.747 E(ELEC)=-21576.238 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=49.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17214.613 grad(E)=0.881 E(BOND)=581.640 E(ANGL)=200.784 | | E(DIHE)=1476.816 E(IMPR)=69.072 E(VDW )=1986.080 E(ELEC)=-21578.856 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=49.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17214.616 grad(E)=0.837 E(BOND)=581.657 E(ANGL)=200.780 | | E(DIHE)=1476.811 E(IMPR)=69.048 E(VDW )=1985.966 E(ELEC)=-21578.730 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=49.046 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17215.637 grad(E)=0.729 E(BOND)=581.422 E(ANGL)=201.119 | | E(DIHE)=1476.845 E(IMPR)=68.862 E(VDW )=1988.214 E(ELEC)=-21581.950 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=49.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17215.638 grad(E)=0.746 E(BOND)=581.421 E(ANGL)=201.130 | | E(DIHE)=1476.846 E(IMPR)=68.872 E(VDW )=1988.267 E(ELEC)=-21582.024 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=49.024 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17216.682 grad(E)=0.500 E(BOND)=581.367 E(ANGL)=201.469 | | E(DIHE)=1476.822 E(IMPR)=68.790 E(VDW )=1990.186 E(ELEC)=-21585.148 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=49.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17216.774 grad(E)=0.633 E(BOND)=581.439 E(ANGL)=201.669 | | E(DIHE)=1476.815 E(IMPR)=68.905 E(VDW )=1990.960 E(ELEC)=-21586.389 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=49.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17217.784 grad(E)=0.530 E(BOND)=581.044 E(ANGL)=201.604 | | E(DIHE)=1476.925 E(IMPR)=68.902 E(VDW )=1992.932 E(ELEC)=-21588.952 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=48.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17217.845 grad(E)=0.666 E(BOND)=581.011 E(ANGL)=201.639 | | E(DIHE)=1476.962 E(IMPR)=68.993 E(VDW )=1993.555 E(ELEC)=-21589.749 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=48.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-17218.324 grad(E)=1.187 E(BOND)=580.964 E(ANGL)=201.317 | | E(DIHE)=1477.102 E(IMPR)=69.464 E(VDW )=1996.214 E(ELEC)=-21593.120 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=48.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17218.535 grad(E)=0.727 E(BOND)=580.917 E(ANGL)=201.383 | | E(DIHE)=1477.050 E(IMPR)=69.040 E(VDW )=1995.261 E(ELEC)=-21591.923 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=48.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.351 grad(E)=0.567 E(BOND)=581.182 E(ANGL)=201.045 | | E(DIHE)=1477.182 E(IMPR)=68.973 E(VDW )=1997.037 E(ELEC)=-21594.528 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=48.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17219.379 grad(E)=0.673 E(BOND)=581.280 E(ANGL)=200.997 | | E(DIHE)=1477.212 E(IMPR)=69.036 E(VDW )=1997.435 E(ELEC)=-21595.107 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=48.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.176 grad(E)=0.645 E(BOND)=581.936 E(ANGL)=201.046 | | E(DIHE)=1477.317 E(IMPR)=69.017 E(VDW )=1999.440 E(ELEC)=-21598.675 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=48.893 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17220.183 grad(E)=0.712 E(BOND)=582.025 E(ANGL)=201.063 | | E(DIHE)=1477.328 E(IMPR)=69.061 E(VDW )=1999.660 E(ELEC)=-21599.064 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=48.891 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.957 grad(E)=0.691 E(BOND)=582.830 E(ANGL)=201.412 | | E(DIHE)=1477.388 E(IMPR)=69.077 E(VDW )=2001.985 E(ELEC)=-21603.333 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=48.876 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17220.958 grad(E)=0.666 E(BOND)=582.794 E(ANGL)=201.394 | | E(DIHE)=1477.386 E(IMPR)=69.059 E(VDW )=2001.899 E(ELEC)=-21603.177 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=48.876 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.828 grad(E)=0.510 E(BOND)=583.091 E(ANGL)=201.589 | | E(DIHE)=1477.350 E(IMPR)=68.874 E(VDW )=2003.919 E(ELEC)=-21606.302 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=48.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17221.905 grad(E)=0.661 E(BOND)=583.274 E(ANGL)=201.711 | | E(DIHE)=1477.338 E(IMPR)=68.944 E(VDW )=2004.728 E(ELEC)=-21607.541 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=48.848 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17222.909 grad(E)=0.582 E(BOND)=583.218 E(ANGL)=201.344 | | E(DIHE)=1477.399 E(IMPR)=68.758 E(VDW )=2007.552 E(ELEC)=-21610.803 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=48.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.915 grad(E)=0.627 E(BOND)=583.238 E(ANGL)=201.330 | | E(DIHE)=1477.404 E(IMPR)=68.773 E(VDW )=2007.785 E(ELEC)=-21611.067 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=48.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17223.542 grad(E)=0.960 E(BOND)=583.298 E(ANGL)=201.201 | | E(DIHE)=1477.400 E(IMPR)=69.137 E(VDW )=2010.396 E(ELEC)=-21614.542 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=48.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17223.608 grad(E)=0.719 E(BOND)=583.238 E(ANGL)=201.204 | | E(DIHE)=1477.400 E(IMPR)=68.919 E(VDW )=2009.776 E(ELEC)=-21613.725 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=48.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17224.329 grad(E)=0.628 E(BOND)=583.229 E(ANGL)=201.350 | | E(DIHE)=1477.446 E(IMPR)=68.851 E(VDW )=2011.807 E(ELEC)=-21616.540 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=48.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17224.331 grad(E)=0.654 E(BOND)=583.236 E(ANGL)=201.360 | | E(DIHE)=1477.449 E(IMPR)=68.866 E(VDW )=2011.897 E(ELEC)=-21616.662 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=48.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.096 grad(E)=0.497 E(BOND)=583.088 E(ANGL)=201.493 | | E(DIHE)=1477.457 E(IMPR)=68.776 E(VDW )=2013.776 E(ELEC)=-21619.159 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=48.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17225.162 grad(E)=0.642 E(BOND)=583.085 E(ANGL)=201.582 | | E(DIHE)=1477.463 E(IMPR)=68.870 E(VDW )=2014.516 E(ELEC)=-21620.133 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=48.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17226.002 grad(E)=0.618 E(BOND)=582.629 E(ANGL)=201.344 | | E(DIHE)=1477.511 E(IMPR)=68.972 E(VDW )=2017.008 E(ELEC)=-21622.881 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=48.579 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17226.004 grad(E)=0.649 E(BOND)=582.617 E(ANGL)=201.340 | | E(DIHE)=1477.513 E(IMPR)=68.996 E(VDW )=2017.136 E(ELEC)=-21623.020 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=48.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17226.545 grad(E)=0.894 E(BOND)=582.144 E(ANGL)=200.991 | | E(DIHE)=1477.509 E(IMPR)=69.448 E(VDW )=2019.611 E(ELEC)=-21625.644 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=48.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17226.624 grad(E)=0.637 E(BOND)=582.228 E(ANGL)=201.056 | | E(DIHE)=1477.509 E(IMPR)=69.182 E(VDW )=2018.956 E(ELEC)=-21624.956 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=48.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.346 grad(E)=0.464 E(BOND)=582.086 E(ANGL)=200.921 | | E(DIHE)=1477.503 E(IMPR)=69.214 E(VDW )=2020.656 E(ELEC)=-21627.144 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=48.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17227.379 grad(E)=0.561 E(BOND)=582.100 E(ANGL)=200.915 | | E(DIHE)=1477.503 E(IMPR)=69.289 E(VDW )=2021.107 E(ELEC)=-21627.718 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=48.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17227.915 grad(E)=0.755 E(BOND)=582.464 E(ANGL)=201.035 | | E(DIHE)=1477.501 E(IMPR)=69.379 E(VDW )=2022.764 E(ELEC)=-21630.540 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=48.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.919 grad(E)=0.692 E(BOND)=582.425 E(ANGL)=201.019 | | E(DIHE)=1477.501 E(IMPR)=69.340 E(VDW )=2022.628 E(ELEC)=-21630.309 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=48.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.596 grad(E)=0.449 E(BOND)=583.080 E(ANGL)=201.102 | | E(DIHE)=1477.542 E(IMPR)=69.095 E(VDW )=2024.121 E(ELEC)=-21633.078 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=48.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17228.643 grad(E)=0.552 E(BOND)=583.357 E(ANGL)=201.163 | | E(DIHE)=1477.557 E(IMPR)=69.099 E(VDW )=2024.635 E(ELEC)=-21634.022 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=48.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.347 grad(E)=0.384 E(BOND)=583.716 E(ANGL)=200.856 | | E(DIHE)=1477.640 E(IMPR)=68.960 E(VDW )=2025.783 E(ELEC)=-21635.874 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=48.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.608 grad(E)=0.530 E(BOND)=584.309 E(ANGL)=200.657 | | E(DIHE)=1477.732 E(IMPR)=68.935 E(VDW )=2027.043 E(ELEC)=-21637.876 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=48.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0005 ----------------------- | Etotal =-17230.110 grad(E)=0.985 E(BOND)=584.797 E(ANGL)=200.172 | | E(DIHE)=1477.782 E(IMPR)=69.269 E(VDW )=2029.167 E(ELEC)=-21640.989 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=48.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17230.228 grad(E)=0.667 E(BOND)=584.583 E(ANGL)=200.281 | | E(DIHE)=1477.765 E(IMPR)=69.011 E(VDW )=2028.517 E(ELEC)=-21640.046 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=48.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17230.754 grad(E)=0.637 E(BOND)=584.915 E(ANGL)=200.093 | | E(DIHE)=1477.742 E(IMPR)=69.132 E(VDW )=2029.943 E(ELEC)=-21642.316 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=48.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17230.767 grad(E)=0.547 E(BOND)=584.854 E(ANGL)=200.106 | | E(DIHE)=1477.745 E(IMPR)=69.066 E(VDW )=2029.754 E(ELEC)=-21642.017 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=48.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.281 grad(E)=0.416 E(BOND)=584.906 E(ANGL)=200.233 | | E(DIHE)=1477.685 E(IMPR)=69.085 E(VDW )=2030.518 E(ELEC)=-21643.439 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=48.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.392 grad(E)=0.598 E(BOND)=585.009 E(ANGL)=200.373 | | E(DIHE)=1477.643 E(IMPR)=69.240 E(VDW )=2031.081 E(ELEC)=-21644.475 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=48.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17231.876 grad(E)=0.712 E(BOND)=584.940 E(ANGL)=200.596 | | E(DIHE)=1477.625 E(IMPR)=69.406 E(VDW )=2032.378 E(ELEC)=-21646.521 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=48.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17231.902 grad(E)=0.570 E(BOND)=584.929 E(ANGL)=200.541 | | E(DIHE)=1477.628 E(IMPR)=69.302 E(VDW )=2032.137 E(ELEC)=-21646.145 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=48.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17232.492 grad(E)=0.416 E(BOND)=584.540 E(ANGL)=200.544 | | E(DIHE)=1477.661 E(IMPR)=69.155 E(VDW )=2033.047 E(ELEC)=-21647.106 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=48.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17232.539 grad(E)=0.529 E(BOND)=584.440 E(ANGL)=200.574 | | E(DIHE)=1477.675 E(IMPR)=69.190 E(VDW )=2033.391 E(ELEC)=-21647.462 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=48.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17233.166 grad(E)=0.438 E(BOND)=583.941 E(ANGL)=200.644 | | E(DIHE)=1477.664 E(IMPR)=68.926 E(VDW )=2034.367 E(ELEC)=-21648.326 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=48.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17233.179 grad(E)=0.504 E(BOND)=583.882 E(ANGL)=200.673 | | E(DIHE)=1477.663 E(IMPR)=68.925 E(VDW )=2034.534 E(ELEC)=-21648.471 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=48.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17233.766 grad(E)=0.577 E(BOND)=583.790 E(ANGL)=201.064 | | E(DIHE)=1477.662 E(IMPR)=68.663 E(VDW )=2035.569 E(ELEC)=-21650.101 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=48.713 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17233.766 grad(E)=0.581 E(BOND)=583.790 E(ANGL)=201.068 | | E(DIHE)=1477.662 E(IMPR)=68.663 E(VDW )=2035.577 E(ELEC)=-21650.114 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=48.713 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17234.147 grad(E)=0.778 E(BOND)=584.141 E(ANGL)=201.286 | | E(DIHE)=1477.621 E(IMPR)=68.759 E(VDW )=2036.608 E(ELEC)=-21652.161 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=48.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17234.201 grad(E)=0.558 E(BOND)=584.023 E(ANGL)=201.212 | | E(DIHE)=1477.631 E(IMPR)=68.631 E(VDW )=2036.337 E(ELEC)=-21651.630 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=48.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17234.723 grad(E)=0.397 E(BOND)=584.239 E(ANGL)=201.101 | | E(DIHE)=1477.561 E(IMPR)=68.623 E(VDW )=2036.999 E(ELEC)=-21652.878 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=48.751 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17234.771 grad(E)=0.510 E(BOND)=584.372 E(ANGL)=201.082 | | E(DIHE)=1477.533 E(IMPR)=68.706 E(VDW )=2037.272 E(ELEC)=-21653.384 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=48.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17235.242 grad(E)=0.560 E(BOND)=584.530 E(ANGL)=200.740 | | E(DIHE)=1477.447 E(IMPR)=68.757 E(VDW )=2038.083 E(ELEC)=-21654.499 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=48.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17235.242 grad(E)=0.559 E(BOND)=584.530 E(ANGL)=200.740 | | E(DIHE)=1477.447 E(IMPR)=68.757 E(VDW )=2038.083 E(ELEC)=-21654.498 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=48.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.740 grad(E)=0.479 E(BOND)=584.740 E(ANGL)=200.532 | | E(DIHE)=1477.415 E(IMPR)=68.684 E(VDW )=2038.876 E(ELEC)=-21655.715 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=48.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17235.741 grad(E)=0.506 E(BOND)=584.759 E(ANGL)=200.523 | | E(DIHE)=1477.413 E(IMPR)=68.697 E(VDW )=2038.924 E(ELEC)=-21655.788 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=48.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17236.232 grad(E)=0.418 E(BOND)=585.149 E(ANGL)=200.598 | | E(DIHE)=1477.467 E(IMPR)=68.549 E(VDW )=2039.553 E(ELEC)=-21657.279 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=48.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17236.254 grad(E)=0.508 E(BOND)=585.278 E(ANGL)=200.635 | | E(DIHE)=1477.482 E(IMPR)=68.567 E(VDW )=2039.719 E(ELEC)=-21657.667 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=48.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17236.688 grad(E)=0.644 E(BOND)=585.812 E(ANGL)=200.747 | | E(DIHE)=1477.619 E(IMPR)=68.531 E(VDW )=2040.484 E(ELEC)=-21659.631 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=48.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17236.698 grad(E)=0.556 E(BOND)=585.727 E(ANGL)=200.722 | | E(DIHE)=1477.600 E(IMPR)=68.495 E(VDW )=2040.382 E(ELEC)=-21659.372 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=48.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.108 grad(E)=0.543 E(BOND)=585.789 E(ANGL)=200.726 | | E(DIHE)=1477.700 E(IMPR)=68.449 E(VDW )=2041.013 E(ELEC)=-21660.545 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=48.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17237.111 grad(E)=0.502 E(BOND)=585.779 E(ANGL)=200.721 | | E(DIHE)=1477.693 E(IMPR)=68.432 E(VDW )=2040.967 E(ELEC)=-21660.461 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=48.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.558 grad(E)=0.349 E(BOND)=585.508 E(ANGL)=200.532 | | E(DIHE)=1477.702 E(IMPR)=68.448 E(VDW )=2041.387 E(ELEC)=-21660.880 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=48.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17237.629 grad(E)=0.459 E(BOND)=585.407 E(ANGL)=200.455 | | E(DIHE)=1477.708 E(IMPR)=68.547 E(VDW )=2041.637 E(ELEC)=-21661.124 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=48.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.124 grad(E)=0.448 E(BOND)=585.109 E(ANGL)=200.209 | | E(DIHE)=1477.691 E(IMPR)=68.717 E(VDW )=2042.164 E(ELEC)=-21661.707 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=48.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17238.133 grad(E)=0.509 E(BOND)=585.082 E(ANGL)=200.184 | | E(DIHE)=1477.688 E(IMPR)=68.775 E(VDW )=2042.245 E(ELEC)=-21661.794 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=48.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.520 grad(E)=0.622 E(BOND)=585.061 E(ANGL)=200.310 | | E(DIHE)=1477.696 E(IMPR)=68.910 E(VDW )=2042.838 E(ELEC)=-21663.002 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=48.805 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17238.542 grad(E)=0.497 E(BOND)=585.044 E(ANGL)=200.274 | | E(DIHE)=1477.694 E(IMPR)=68.827 E(VDW )=2042.724 E(ELEC)=-21662.775 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=48.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.929 grad(E)=0.489 E(BOND)=585.044 E(ANGL)=200.674 | | E(DIHE)=1477.727 E(IMPR)=68.648 E(VDW )=2043.164 E(ELEC)=-21663.871 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=48.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17238.929 grad(E)=0.489 E(BOND)=585.044 E(ANGL)=200.673 | | E(DIHE)=1477.727 E(IMPR)=68.648 E(VDW )=2043.164 E(ELEC)=-21663.870 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=48.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17239.348 grad(E)=0.451 E(BOND)=584.905 E(ANGL)=200.889 | | E(DIHE)=1477.847 E(IMPR)=68.368 E(VDW )=2043.570 E(ELEC)=-21664.624 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=48.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.354 grad(E)=0.507 E(BOND)=584.899 E(ANGL)=200.927 | | E(DIHE)=1477.864 E(IMPR)=68.359 E(VDW )=2043.627 E(ELEC)=-21664.728 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=48.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17239.698 grad(E)=0.597 E(BOND)=584.688 E(ANGL)=200.925 | | E(DIHE)=1477.899 E(IMPR)=68.295 E(VDW )=2044.056 E(ELEC)=-21665.247 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=48.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.711 grad(E)=0.496 E(BOND)=584.709 E(ANGL)=200.918 | | E(DIHE)=1477.893 E(IMPR)=68.260 E(VDW )=2043.986 E(ELEC)=-21665.164 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=48.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.149 grad(E)=0.337 E(BOND)=584.700 E(ANGL)=200.693 | | E(DIHE)=1477.898 E(IMPR)=68.224 E(VDW )=2044.294 E(ELEC)=-21665.634 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=48.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17240.188 grad(E)=0.424 E(BOND)=584.740 E(ANGL)=200.628 | | E(DIHE)=1477.901 E(IMPR)=68.270 E(VDW )=2044.419 E(ELEC)=-21665.819 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17240.630 grad(E)=0.340 E(BOND)=585.300 E(ANGL)=200.548 | | E(DIHE)=1477.899 E(IMPR)=68.305 E(VDW )=2044.732 E(ELEC)=-21667.115 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=48.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17240.672 grad(E)=0.442 E(BOND)=585.579 E(ANGL)=200.546 | | E(DIHE)=1477.900 E(IMPR)=68.375 E(VDW )=2044.865 E(ELEC)=-21667.652 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=48.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-17240.976 grad(E)=0.735 E(BOND)=586.240 E(ANGL)=200.537 | | E(DIHE)=1477.937 E(IMPR)=68.739 E(VDW )=2045.269 E(ELEC)=-21669.421 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=48.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17241.025 grad(E)=0.524 E(BOND)=586.034 E(ANGL)=200.523 | | E(DIHE)=1477.927 E(IMPR)=68.557 E(VDW )=2045.157 E(ELEC)=-21668.942 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=48.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.381 grad(E)=0.435 E(BOND)=586.249 E(ANGL)=200.543 | | E(DIHE)=1477.965 E(IMPR)=68.615 E(VDW )=2045.399 E(ELEC)=-21669.867 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=48.887 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.381 grad(E)=0.439 E(BOND)=586.251 E(ANGL)=200.544 | | E(DIHE)=1477.965 E(IMPR)=68.618 E(VDW )=2045.402 E(ELEC)=-21669.876 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=48.887 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.724 grad(E)=0.340 E(BOND)=585.976 E(ANGL)=200.534 | | E(DIHE)=1478.020 E(IMPR)=68.417 E(VDW )=2045.502 E(ELEC)=-21669.880 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=48.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17241.769 grad(E)=0.461 E(BOND)=585.865 E(ANGL)=200.552 | | E(DIHE)=1478.050 E(IMPR)=68.384 E(VDW )=2045.556 E(ELEC)=-21669.880 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=48.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17242.091 grad(E)=0.550 E(BOND)=585.610 E(ANGL)=200.401 | | E(DIHE)=1477.990 E(IMPR)=68.411 E(VDW )=2045.688 E(ELEC)=-21669.886 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=48.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.101 grad(E)=0.467 E(BOND)=585.635 E(ANGL)=200.416 | | E(DIHE)=1477.998 E(IMPR)=68.372 E(VDW )=2045.668 E(ELEC)=-21669.886 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=48.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.459 grad(E)=0.383 E(BOND)=585.599 E(ANGL)=200.250 | | E(DIHE)=1477.973 E(IMPR)=68.531 E(VDW )=2045.730 E(ELEC)=-21670.233 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17242.461 grad(E)=0.413 E(BOND)=585.602 E(ANGL)=200.240 | | E(DIHE)=1477.971 E(IMPR)=68.561 E(VDW )=2045.736 E(ELEC)=-21670.263 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17242.813 grad(E)=0.348 E(BOND)=585.459 E(ANGL)=200.293 | | E(DIHE)=1478.063 E(IMPR)=68.598 E(VDW )=2045.669 E(ELEC)=-21670.609 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=48.887 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17242.837 grad(E)=0.439 E(BOND)=585.439 E(ANGL)=200.329 | | E(DIHE)=1478.095 E(IMPR)=68.654 E(VDW )=2045.649 E(ELEC)=-21670.725 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=48.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17242.996 grad(E)=0.744 E(BOND)=585.120 E(ANGL)=200.366 | | E(DIHE)=1478.228 E(IMPR)=68.740 E(VDW )=2045.445 E(ELEC)=-21670.672 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=48.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17243.075 grad(E)=0.451 E(BOND)=585.214 E(ANGL)=200.338 | | E(DIHE)=1478.179 E(IMPR)=68.611 E(VDW )=2045.517 E(ELEC)=-21670.693 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=48.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17243.401 grad(E)=0.300 E(BOND)=584.916 E(ANGL)=200.273 | | E(DIHE)=1478.248 E(IMPR)=68.448 E(VDW )=2045.327 E(ELEC)=-21670.394 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=48.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17243.452 grad(E)=0.389 E(BOND)=584.782 E(ANGL)=200.263 | | E(DIHE)=1478.290 E(IMPR)=68.414 E(VDW )=2045.219 E(ELEC)=-21670.219 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=48.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17243.808 grad(E)=0.327 E(BOND)=584.752 E(ANGL)=200.308 | | E(DIHE)=1478.288 E(IMPR)=68.418 E(VDW )=2044.885 E(ELEC)=-21670.240 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=48.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17243.848 grad(E)=0.434 E(BOND)=584.780 E(ANGL)=200.355 | | E(DIHE)=1478.288 E(IMPR)=68.471 E(VDW )=2044.733 E(ELEC)=-21670.248 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=48.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17244.058 grad(E)=0.662 E(BOND)=585.152 E(ANGL)=200.654 | | E(DIHE)=1478.232 E(IMPR)=68.656 E(VDW )=2044.226 E(ELEC)=-21670.738 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=48.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17244.117 grad(E)=0.434 E(BOND)=585.011 E(ANGL)=200.545 | | E(DIHE)=1478.249 E(IMPR)=68.511 E(VDW )=2044.386 E(ELEC)=-21670.583 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=48.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.447 grad(E)=0.332 E(BOND)=585.310 E(ANGL)=200.689 | | E(DIHE)=1478.266 E(IMPR)=68.522 E(VDW )=2044.020 E(ELEC)=-21671.014 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=48.915 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.466 grad(E)=0.407 E(BOND)=585.427 E(ANGL)=200.747 | | E(DIHE)=1478.271 E(IMPR)=68.562 E(VDW )=2043.911 E(ELEC)=-21671.145 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=48.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17244.739 grad(E)=0.499 E(BOND)=585.625 E(ANGL)=200.575 | | E(DIHE)=1478.358 E(IMPR)=68.791 E(VDW )=2043.427 E(ELEC)=-21671.250 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=48.883 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17244.741 grad(E)=0.452 E(BOND)=585.601 E(ANGL)=200.587 | | E(DIHE)=1478.350 E(IMPR)=68.752 E(VDW )=2043.471 E(ELEC)=-21671.240 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=48.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17245.024 grad(E)=0.421 E(BOND)=585.672 E(ANGL)=200.462 | | E(DIHE)=1478.417 E(IMPR)=68.833 E(VDW )=2043.003 E(ELEC)=-21671.111 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17245.024 grad(E)=0.431 E(BOND)=585.675 E(ANGL)=200.459 | | E(DIHE)=1478.418 E(IMPR)=68.839 E(VDW )=2042.991 E(ELEC)=-21671.107 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=48.852 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.095 NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.095 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.903 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.253 E(NOE)= 3.201 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.012 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.282 E(NOE)= 3.982 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.618 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.268 E(NOE)= 3.589 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.585 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.245 E(NOE)= 2.996 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.095 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 5 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 5 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 26 ILE HA set-j-atoms 26 ILE HB R= 2.978 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.903 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.253 E(NOE)= 3.201 ========== spectrum 1 restraint 15 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HB1 R= 3.715 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.448 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.118 E(NOE)= 0.691 ========== spectrum 1 restraint 29 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB2 R= 2.920 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.986 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.156 E(NOE)= 1.216 ========== spectrum 1 restraint 54 ========== set-i-atoms 17 ARG HB2 set-j-atoms 18 CYS HN R= 3.638 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.118 E(NOE)= 0.691 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.196 E(NOE)= 1.925 ========== spectrum 1 restraint 69 ========== set-i-atoms 4 ALA HA set-j-atoms 5 GLU HN R= 2.690 NOE= 0.00 (- 0.00/+ 2.52) Delta= -0.170 E(NOE)= 1.446 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.263 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.966 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.012 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.282 E(NOE)= 3.982 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.618 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.268 E(NOE)= 3.589 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.585 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.245 E(NOE)= 2.996 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.784 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.268 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.198 E(NOE)= 1.961 ========== spectrum 1 restraint 284 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB1 R= 3.421 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.121 E(NOE)= 0.737 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.817 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 334 ========== set-i-atoms 47 LEU HN set-j-atoms 47 LEU HB1 R= 3.410 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.140 E(NOE)= 0.987 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.146 E(NOE)= 1.063 ========== spectrum 1 restraint 403 ========== set-i-atoms 55 GLU HA set-j-atoms 56 GLU HN R= 3.495 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.834 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.164 E(NOE)= 1.352 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.095 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.758 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.138 E(NOE)= 0.946 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.826 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.156 E(NOE)= 1.217 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 26 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(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 $RMS_NOE set to 0.351010E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.550 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.550249 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.768 250.000 ( 21 CB | 21 SG ) 1.741 1.808 -0.067 1.115 250.000 ( 24 N | 24 CA ) 1.406 1.458 -0.052 0.666 250.000 ( 31 CA | 31 C ) 1.467 1.525 -0.058 0.831 250.000 ( 53 N | 53 CA ) 1.383 1.458 -0.075 1.399 250.000 ( 53 C | 54 N ) 1.277 1.329 -0.052 0.688 250.000 ( 68 ZN1 | 34 NE2 ) 1.948 2.000 -0.052 0.676 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201336E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 N | 18 CA | 18 C ) 105.548 111.140 -5.592 2.381 250.000 ( 18 HB1 | 18 CB | 18 HB2 ) 104.219 109.407 -5.188 0.410 50.000 ( 21 CA | 21 CB | 21 HB2 ) 119.718 109.283 10.435 1.658 50.000 ( 21 HB2 | 21 CB | 21 SG ) 100.899 107.919 -7.019 0.750 50.000 ( 24 HN | 24 N | 24 CA ) 114.113 119.237 -5.124 0.400 50.000 ( 30 HN | 30 N | 30 CA ) 114.235 119.237 -5.002 0.381 50.000 ( 32 HN | 32 N | 32 CA ) 124.595 119.237 5.359 0.437 50.000 ( 31 C | 32 N | 32 HN ) 113.127 119.249 -6.122 0.571 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.580 125.838 7.742 0.913 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.785 125.838 -9.054 1.248 50.000 ( 35 CA | 35 CB | 35 HB1 ) 100.904 109.283 -8.380 1.069 50.000 ( 38 CA | 38 CB | 38 HB1 ) 101.604 109.283 -7.679 0.898 50.000 ( 40 CA | 40 CB | 40 HB2 ) 114.963 109.283 5.680 0.491 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.140 108.120 -8.979 1.228 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 132.671 126.436 6.235 0.592 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 103.311 109.407 -6.096 0.566 50.000 ( 43 HH21| 43 NH2 | 43 HH22) 114.328 120.002 -5.674 0.490 50.000 ( 47 CA | 47 CB | 47 HB2 ) 101.722 109.283 -7.561 0.871 50.000 ( 52 N | 52 CA | 52 CB ) 115.627 110.476 5.150 2.020 250.000 ( 52 HA | 52 CA | 52 C ) 103.551 108.991 -5.440 0.451 50.000 ( 53 N | 53 CA | 53 C ) 105.173 111.140 -5.966 2.711 250.000 ( 54 HN | 54 N | 54 CA ) 125.056 119.237 5.819 0.516 50.000 ( 55 N | 55 CA | 55 C ) 105.498 111.140 -5.642 2.424 250.000 ( 56 N | 56 CA | 56 C ) 105.671 111.140 -5.468 2.277 250.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 116.460 111.000 5.460 2.270 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.741 111.000 -10.259 8.015 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 105.927 111.800 -5.873 2.626 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.235 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.23524 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.079 180.000 5.921 1.068 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.314 180.000 7.686 1.799 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.055 180.000 -5.945 1.076 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -173.585 179.990 -6.425 1.258 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 169.525 180.000 10.475 3.343 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.009 180.000 -5.991 1.093 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.847 180.000 5.153 0.809 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 173.802 180.000 6.198 1.170 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 171.892 180.000 8.108 2.003 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -173.388 180.000 -6.612 1.332 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.097 -0.024 10.074 9.274 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 173.245 180.000 6.755 1.390 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.430 180.000 5.570 0.945 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.828 180.000 6.172 1.160 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -171.954 180.000 -8.046 1.972 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 168.703 180.000 11.297 3.887 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 172.192 180.000 7.808 1.857 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.924 180.000 5.076 0.785 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 174.061 180.000 5.939 3.223 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.640 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.63989 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($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 4471 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4471 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 73970 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1969.254 grad(E)=2.404 E(BOND)=36.702 E(ANGL)=156.202 | | E(DIHE)=295.684 E(IMPR)=68.839 E(VDW )=-172.585 E(ELEC)=-2403.796 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=48.852 | | 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 | ------------------------------------------------------------------------------- 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 4471 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_13.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= 4471 current= 0 HEAP: maximum use= 2333436 current use= 822672 X-PLOR: total CPU time= 756.1500 s X-PLOR: entry time at 23:05:29 23-Mar-05 X-PLOR: exit time at 23:18:05 23-Mar-05