XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 23-Mar-05 23:04:53 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6128.99 COOR>REMARK E-NOE_restraints: 17.1242 COOR>REMARK E-CDIH_restraints: 0.639617 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.078179E-02 COOR>REMARK RMS-CDIH_restraints: 0.477737 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 9 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:01:43 created by user: COOR>ATOM 1 HA ASP 1 1.797 0.869 -1.823 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.580 0.011 -0.982 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:20:30 $ X-PLOR>!$RCSfile: waterrefine6.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.698000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.304000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.300000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.830000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.567000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -63.342000 X-PLOR>evaluate ($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= 1108(MAXA= 36000) NBOND= 1101(MAXB= 36000) NTHETA= 1931(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1756(MAXA= 36000) NBOND= 1533(MAXB= 36000) NTHETA= 2147(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1234(MAXA= 36000) NBOND= 1185(MAXB= 36000) NTHETA= 1973(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1882(MAXA= 36000) NBOND= 1617(MAXB= 36000) NTHETA= 2189(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1243(MAXA= 36000) NBOND= 1191(MAXB= 36000) NTHETA= 1976(MAXT= 36000) NGRP= 137(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1891(MAXA= 36000) NBOND= 1623(MAXB= 36000) NTHETA= 2192(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1243(MAXA= 36000) NBOND= 1191(MAXB= 36000) NTHETA= 1976(MAXT= 36000) NGRP= 137(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1891(MAXA= 36000) NBOND= 1623(MAXB= 36000) NTHETA= 2192(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1348(MAXA= 36000) NBOND= 1261(MAXB= 36000) NTHETA= 2011(MAXT= 36000) NGRP= 172(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1996(MAXA= 36000) NBOND= 1693(MAXB= 36000) NTHETA= 2227(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1537(MAXA= 36000) NBOND= 1387(MAXB= 36000) NTHETA= 2074(MAXT= 36000) NGRP= 235(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2185(MAXA= 36000) NBOND= 1819(MAXB= 36000) NTHETA= 2290(MAXT= 36000) NGRP= 451(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1753(MAXA= 36000) NBOND= 1531(MAXB= 36000) NTHETA= 2146(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2401(MAXA= 36000) NBOND= 1963(MAXB= 36000) NTHETA= 2362(MAXT= 36000) NGRP= 523(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1831(MAXA= 36000) NBOND= 1583(MAXB= 36000) NTHETA= 2172(MAXT= 36000) NGRP= 333(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2479(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 2388(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1852(MAXA= 36000) NBOND= 1597(MAXB= 36000) NTHETA= 2179(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 2395(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2005(MAXA= 36000) NBOND= 1699(MAXB= 36000) NTHETA= 2230(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2131(MAXB= 36000) NTHETA= 2446(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 1739(MAXB= 36000) NTHETA= 2250(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2171(MAXB= 36000) NTHETA= 2466(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2080(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 2255(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2728(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 2471(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2236(MAXA= 36000) NBOND= 1853(MAXB= 36000) NTHETA= 2307(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2884(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 2523(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2353(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 2346(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 2562(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2353(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 2346(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 2562(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2371(MAXA= 36000) NBOND= 1943(MAXB= 36000) NTHETA= 2352(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3019(MAXA= 36000) NBOND= 2375(MAXB= 36000) NTHETA= 2568(MAXT= 36000) NGRP= 729(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2581(MAXA= 36000) NBOND= 2083(MAXB= 36000) NTHETA= 2422(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3229(MAXA= 36000) NBOND= 2515(MAXB= 36000) NTHETA= 2638(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2752(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 2479(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3400(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 2695(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2962(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 2549(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3610(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 2765(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2968(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 2551(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 2767(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3145(MAXA= 36000) NBOND= 2459(MAXB= 36000) NTHETA= 2610(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3793(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 2826(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3361(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 2682(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4009(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 2898(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 2756(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 2774(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 2990(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 2774(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 2990(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 2789(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4330(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3005(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 2811(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 2811(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 2811(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 2811(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 2811(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 2861(MAXB= 36000) NTHETA= 2811(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 2812(MAXT= 36000) NGRP= 973(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 2812(MAXT= 36000) NGRP= 973(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 2812(MAXT= 36000) NGRP= 973(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 2812(MAXT= 36000) NGRP= 973(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4399(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3028(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3757(MAXA= 36000) NBOND= 2867(MAXB= 36000) NTHETA= 2814(MAXT= 36000) NGRP= 975(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4405(MAXA= 36000) NBOND= 3299(MAXB= 36000) NTHETA= 3030(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3796(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 2827(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3796(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 2827(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3796(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 2827(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 2875(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 3091(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 2918(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4717(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3134(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4756(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4756(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4756(MAXA= 36000) NBOND= 3533(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 2983(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4912(MAXA= 36000) NBOND= 3637(MAXB= 36000) NTHETA= 3199(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(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= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(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 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4309 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3267 atoms have been selected out of 4309 SELRPN: 3267 atoms have been selected out of 4309 SELRPN: 3267 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4309 SELRPN: 1042 atoms have been selected out of 4309 SELRPN: 1042 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9801 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 379595 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7577.844 grad(E)=17.808 E(BOND)=276.190 E(ANGL)=198.776 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1125.404 E(ELEC)=-9738.279 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7665.500 grad(E)=16.694 E(BOND)=281.210 E(ANGL)=206.078 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1116.723 E(ELEC)=-9829.575 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7781.219 grad(E)=16.402 E(BOND)=360.461 E(ANGL)=317.817 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1091.255 E(ELEC)=-10110.818 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7937.897 grad(E)=15.560 E(BOND)=476.194 E(ANGL)=247.405 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1072.814 E(ELEC)=-10294.375 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8005.163 grad(E)=15.862 E(BOND)=691.978 E(ANGL)=205.763 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1052.829 E(ELEC)=-10515.798 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8239.919 grad(E)=15.556 E(BOND)=732.565 E(ANGL)=208.499 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1058.883 E(ELEC)=-10799.931 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8391.940 grad(E)=17.139 E(BOND)=1050.276 E(ANGL)=232.805 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1084.650 E(ELEC)=-11319.736 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8742.794 grad(E)=19.492 E(BOND)=922.842 E(ANGL)=303.073 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1150.037 E(ELEC)=-11678.811 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8747.155 grad(E)=18.715 E(BOND)=920.825 E(ANGL)=275.293 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1140.711 E(ELEC)=-11644.050 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379624 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9111.045 grad(E)=17.565 E(BOND)=894.234 E(ANGL)=275.366 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1190.879 E(ELEC)=-12031.589 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9113.351 grad(E)=17.222 E(BOND)=886.813 E(ANGL)=259.004 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1185.428 E(ELEC)=-12004.661 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9284.953 grad(E)=16.024 E(BOND)=627.321 E(ANGL)=239.717 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1177.288 E(ELEC)=-11889.345 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9288.164 grad(E)=15.674 E(BOND)=648.888 E(ANGL)=228.104 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1177.985 E(ELEC)=-11903.206 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9367.183 grad(E)=15.192 E(BOND)=555.065 E(ANGL)=210.000 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1175.913 E(ELEC)=-11868.225 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9379.523 grad(E)=15.436 E(BOND)=516.738 E(ANGL)=216.355 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1175.167 E(ELEC)=-11847.847 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9434.369 grad(E)=15.625 E(BOND)=452.677 E(ANGL)=280.233 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1164.172 E(ELEC)=-11891.515 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9435.521 grad(E)=15.440 E(BOND)=459.183 E(ANGL)=265.896 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1165.383 E(ELEC)=-11886.048 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9523.580 grad(E)=15.292 E(BOND)=419.183 E(ANGL)=256.172 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1159.944 E(ELEC)=-11918.945 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-9588.947 grad(E)=15.951 E(BOND)=425.187 E(ANGL)=247.413 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1157.358 E(ELEC)=-11978.970 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9786.543 grad(E)=15.939 E(BOND)=532.524 E(ANGL)=230.703 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1128.853 E(ELEC)=-12238.688 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9803.600 grad(E)=16.595 E(BOND)=606.429 E(ANGL)=250.111 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1122.725 E(ELEC)=-12342.930 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9811.274 grad(E)=17.670 E(BOND)=986.172 E(ANGL)=288.596 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1085.485 E(ELEC)=-12731.591 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9914.170 grad(E)=15.277 E(BOND)=755.543 E(ANGL)=212.933 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1099.881 E(ELEC)=-12542.592 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9956.828 grad(E)=15.106 E(BOND)=695.303 E(ANGL)=209.978 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1097.355 E(ELEC)=-12519.529 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9991.641 grad(E)=15.487 E(BOND)=612.140 E(ANGL)=216.988 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1093.278 E(ELEC)=-12474.112 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10036.816 grad(E)=15.982 E(BOND)=568.960 E(ANGL)=261.960 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1102.134 E(ELEC)=-12529.935 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10047.544 grad(E)=15.354 E(BOND)=576.144 E(ANGL)=230.823 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1098.854 E(ELEC)=-12513.429 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10090.389 grad(E)=15.526 E(BOND)=573.814 E(ANGL)=248.827 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1111.108 E(ELEC)=-12584.203 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379789 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10093.851 grad(E)=15.765 E(BOND)=580.301 E(ANGL)=260.578 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1117.081 E(ELEC)=-12611.876 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10149.931 grad(E)=15.058 E(BOND)=547.770 E(ANGL)=223.283 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1125.619 E(ELEC)=-12606.669 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-10154.399 grad(E)=15.152 E(BOND)=539.965 E(ANGL)=221.208 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1129.126 E(ELEC)=-12604.763 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10191.340 grad(E)=15.050 E(BOND)=535.153 E(ANGL)=215.322 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1133.987 E(ELEC)=-12635.866 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10240.405 grad(E)=15.843 E(BOND)=547.600 E(ANGL)=239.808 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1153.772 E(ELEC)=-12741.650 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10330.177 grad(E)=15.554 E(BOND)=637.169 E(ANGL)=241.026 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1168.599 E(ELEC)=-12937.035 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10330.192 grad(E)=15.538 E(BOND)=635.393 E(ANGL)=240.435 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1168.325 E(ELEC)=-12934.411 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10417.975 grad(E)=15.321 E(BOND)=591.343 E(ANGL)=221.861 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1179.109 E(ELEC)=-12970.352 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10430.033 grad(E)=15.812 E(BOND)=580.718 E(ANGL)=231.525 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1185.755 E(ELEC)=-12988.096 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380181 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10502.359 grad(E)=15.691 E(BOND)=612.308 E(ANGL)=241.575 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1222.230 E(ELEC)=-13138.537 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-10514.621 grad(E)=15.167 E(BOND)=589.614 E(ANGL)=223.592 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1211.566 E(ELEC)=-13099.457 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10550.813 grad(E)=15.056 E(BOND)=571.757 E(ANGL)=228.038 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1221.609 E(ELEC)=-13132.282 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4309 X-PLOR> vector do (refx=x) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4309 SELRPN: 0 atoms have been selected out of 4309 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12927 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 380191 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 =-10550.813 grad(E)=15.056 E(BOND)=571.757 E(ANGL)=228.038 | | E(DIHE)=490.922 E(IMPR)=51.379 E(VDW )=1221.609 E(ELEC)=-13132.282 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=17.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10552.129 grad(E)=14.665 E(BOND)=559.425 E(ANGL)=226.818 | | E(DIHE)=490.911 E(IMPR)=64.879 E(VDW )=1220.272 E(ELEC)=-13132.148 | | E(HARM)=0.001 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=17.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10670.096 grad(E)=11.742 E(BOND)=462.269 E(ANGL)=216.719 | | E(DIHE)=490.811 E(IMPR)=65.239 E(VDW )=1208.476 E(ELEC)=-13130.942 | | E(HARM)=0.056 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=16.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10870.598 grad(E)=6.436 E(BOND)=320.567 E(ANGL)=192.786 | | E(DIHE)=490.446 E(IMPR)=67.993 E(VDW )=1166.969 E(ELEC)=-13126.252 | | E(HARM)=1.107 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=15.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10961.619 grad(E)=4.445 E(BOND)=293.053 E(ANGL)=187.125 | | E(DIHE)=490.196 E(IMPR)=64.137 E(VDW )=1126.050 E(ELEC)=-13138.051 | | E(HARM)=1.670 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=13.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10990.992 grad(E)=6.217 E(BOND)=313.360 E(ANGL)=187.246 | | E(DIHE)=489.972 E(IMPR)=61.469 E(VDW )=1090.770 E(ELEC)=-13149.371 | | E(HARM)=2.690 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=12.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11144.621 grad(E)=4.411 E(BOND)=297.911 E(ANGL)=178.616 | | E(DIHE)=488.448 E(IMPR)=67.828 E(VDW )=1001.454 E(ELEC)=-13195.747 | | E(HARM)=7.004 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=9.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-11166.837 grad(E)=6.294 E(BOND)=325.913 E(ANGL)=186.128 | | E(DIHE)=487.665 E(IMPR)=71.766 E(VDW )=963.303 E(ELEC)=-13221.099 | | E(HARM)=10.765 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=7.851 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-11256.802 grad(E)=8.192 E(BOND)=360.773 E(ANGL)=213.379 | | E(DIHE)=483.636 E(IMPR)=83.252 E(VDW )=867.241 E(ELEC)=-13301.346 | | E(HARM)=29.596 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-11282.070 grad(E)=5.438 E(BOND)=312.490 E(ANGL)=196.032 | | E(DIHE)=484.891 E(IMPR)=78.679 E(VDW )=892.535 E(ELEC)=-13275.937 | | E(HARM)=22.313 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=5.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11354.066 grad(E)=5.201 E(BOND)=308.196 E(ANGL)=199.334 | | E(DIHE)=482.558 E(IMPR)=82.945 E(VDW )=862.872 E(ELEC)=-13328.055 | | E(HARM)=31.873 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=5.089 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11354.192 grad(E)=5.039 E(BOND)=306.099 E(ANGL)=198.702 | | E(DIHE)=482.650 E(IMPR)=82.740 E(VDW )=863.931 E(ELEC)=-13325.969 | | E(HARM)=31.432 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=5.103 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11416.640 grad(E)=4.774 E(BOND)=308.330 E(ANGL)=194.986 | | E(DIHE)=480.459 E(IMPR)=87.297 E(VDW )=844.002 E(ELEC)=-13377.975 | | E(HARM)=40.701 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-11417.834 grad(E)=4.154 E(BOND)=300.602 E(ANGL)=194.586 | | E(DIHE)=480.724 E(IMPR)=86.681 E(VDW )=846.204 E(ELEC)=-13371.722 | | E(HARM)=39.477 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=4.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-11469.636 grad(E)=3.107 E(BOND)=305.929 E(ANGL)=194.764 | | E(DIHE)=478.702 E(IMPR)=89.038 E(VDW )=831.643 E(ELEC)=-13423.720 | | E(HARM)=48.685 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-11471.658 grad(E)=3.718 E(BOND)=315.286 E(ANGL)=196.341 | | E(DIHE)=478.213 E(IMPR)=89.715 E(VDW )=828.526 E(ELEC)=-13436.192 | | E(HARM)=51.147 E(CDIH)=0.405 E(NCS )=0.000 E(NOE )=4.900 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11530.502 grad(E)=2.868 E(BOND)=309.093 E(ANGL)=193.511 | | E(DIHE)=475.605 E(IMPR)=94.253 E(VDW )=817.296 E(ELEC)=-13488.011 | | E(HARM)=62.426 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11539.751 grad(E)=3.978 E(BOND)=322.766 E(ANGL)=196.941 | | E(DIHE)=474.066 E(IMPR)=97.242 E(VDW )=811.955 E(ELEC)=-13518.167 | | E(HARM)=69.945 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=5.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0007 ----------------------- | Etotal =-11593.586 grad(E)=4.734 E(BOND)=325.671 E(ANGL)=201.850 | | E(DIHE)=469.942 E(IMPR)=100.948 E(VDW )=800.046 E(ELEC)=-13588.923 | | E(HARM)=90.890 E(CDIH)=0.239 E(NCS )=0.000 E(NOE )=5.751 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-11596.025 grad(E)=3.857 E(BOND)=316.380 E(ANGL)=199.117 | | E(DIHE)=470.645 E(IMPR)=100.177 E(VDW )=801.679 E(ELEC)=-13576.796 | | E(HARM)=86.930 E(CDIH)=0.224 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11650.374 grad(E)=3.039 E(BOND)=301.537 E(ANGL)=194.975 | | E(DIHE)=468.614 E(IMPR)=100.000 E(VDW )=799.074 E(ELEC)=-13620.066 | | E(HARM)=98.831 E(CDIH)=0.285 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11650.393 grad(E)=3.098 E(BOND)=301.987 E(ANGL)=195.099 | | E(DIHE)=468.578 E(IMPR)=100.009 E(VDW )=799.053 E(ELEC)=-13620.888 | | E(HARM)=99.085 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=6.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11691.854 grad(E)=2.753 E(BOND)=295.741 E(ANGL)=190.124 | | E(DIHE)=467.136 E(IMPR)=99.014 E(VDW )=801.536 E(ELEC)=-13661.104 | | E(HARM)=108.125 E(CDIH)=0.238 E(NCS )=0.000 E(NOE )=7.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11693.346 grad(E)=3.315 E(BOND)=300.389 E(ANGL)=190.347 | | E(DIHE)=466.843 E(IMPR)=98.871 E(VDW )=802.295 E(ELEC)=-13670.309 | | E(HARM)=110.405 E(CDIH)=0.230 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11737.296 grad(E)=3.284 E(BOND)=299.293 E(ANGL)=174.937 | | E(DIHE)=465.573 E(IMPR)=98.225 E(VDW )=807.443 E(ELEC)=-13714.255 | | E(HARM)=123.043 E(CDIH)=0.312 E(NCS )=0.000 E(NOE )=8.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11737.314 grad(E)=3.352 E(BOND)=299.901 E(ANGL)=174.809 | | E(DIHE)=465.551 E(IMPR)=98.222 E(VDW )=807.574 E(ELEC)=-13715.176 | | E(HARM)=123.335 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=8.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11783.772 grad(E)=3.060 E(BOND)=299.421 E(ANGL)=166.209 | | E(DIHE)=465.354 E(IMPR)=95.349 E(VDW )=816.993 E(ELEC)=-13770.731 | | E(HARM)=134.990 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=8.045 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11783.923 grad(E)=3.238 E(BOND)=301.270 E(ANGL)=166.241 | | E(DIHE)=465.349 E(IMPR)=95.211 E(VDW )=817.649 E(ELEC)=-13774.101 | | E(HARM)=135.781 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=8.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11814.309 grad(E)=3.940 E(BOND)=323.762 E(ANGL)=169.392 | | E(DIHE)=465.243 E(IMPR)=92.488 E(VDW )=829.017 E(ELEC)=-13851.961 | | E(HARM)=149.592 E(CDIH)=0.448 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11817.246 grad(E)=2.959 E(BOND)=310.976 E(ANGL)=167.017 | | E(DIHE)=465.262 E(IMPR)=93.014 E(VDW )=826.190 E(ELEC)=-13834.113 | | E(HARM)=146.183 E(CDIH)=0.471 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11851.929 grad(E)=2.393 E(BOND)=313.632 E(ANGL)=164.610 | | E(DIHE)=464.839 E(IMPR)=92.700 E(VDW )=831.320 E(ELEC)=-13884.157 | | E(HARM)=157.379 E(CDIH)=0.213 E(NCS )=0.000 E(NOE )=7.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-11854.605 grad(E)=3.046 E(BOND)=322.162 E(ANGL)=165.456 | | E(DIHE)=464.696 E(IMPR)=92.674 E(VDW )=833.435 E(ELEC)=-13902.522 | | E(HARM)=161.802 E(CDIH)=0.169 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11892.092 grad(E)=3.111 E(BOND)=330.485 E(ANGL)=168.206 | | E(DIHE)=464.074 E(IMPR)=92.546 E(VDW )=840.856 E(ELEC)=-13974.169 | | E(HARM)=178.478 E(CDIH)=0.165 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11892.093 grad(E)=3.126 E(BOND)=330.666 E(ANGL)=168.251 | | E(DIHE)=464.072 E(IMPR)=92.547 E(VDW )=840.897 E(ELEC)=-13974.524 | | E(HARM)=178.567 E(CDIH)=0.165 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11929.392 grad(E)=3.051 E(BOND)=329.288 E(ANGL)=178.513 | | E(DIHE)=462.916 E(IMPR)=93.259 E(VDW )=849.242 E(ELEC)=-14046.067 | | E(HARM)=196.240 E(CDIH)=0.109 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11929.393 grad(E)=3.034 E(BOND)=329.146 E(ANGL)=178.419 | | E(DIHE)=462.922 E(IMPR)=93.253 E(VDW )=849.191 E(ELEC)=-14045.677 | | E(HARM)=196.137 E(CDIH)=0.109 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11965.836 grad(E)=2.831 E(BOND)=314.651 E(ANGL)=182.032 | | E(DIHE)=461.662 E(IMPR)=93.410 E(VDW )=858.745 E(ELEC)=-14098.440 | | E(HARM)=214.677 E(CDIH)=0.126 E(NCS )=0.000 E(NOE )=7.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11965.908 grad(E)=2.961 E(BOND)=315.199 E(ANGL)=182.463 | | E(DIHE)=461.604 E(IMPR)=93.438 E(VDW )=859.237 E(ELEC)=-14100.907 | | E(HARM)=215.604 E(CDIH)=0.129 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12001.096 grad(E)=2.907 E(BOND)=308.921 E(ANGL)=185.032 | | E(DIHE)=459.955 E(IMPR)=94.996 E(VDW )=869.198 E(ELEC)=-14164.363 | | E(HARM)=237.111 E(CDIH)=0.352 E(NCS )=0.000 E(NOE )=7.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12001.102 grad(E)=2.944 E(BOND)=309.172 E(ANGL)=185.141 | | E(DIHE)=459.934 E(IMPR)=95.021 E(VDW )=869.339 E(ELEC)=-14165.184 | | E(HARM)=237.407 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12927 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12238.509 grad(E)=2.981 E(BOND)=309.172 E(ANGL)=185.141 | | E(DIHE)=459.934 E(IMPR)=95.021 E(VDW )=869.339 E(ELEC)=-14165.184 | | E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12247.072 grad(E)=2.205 E(BOND)=304.178 E(ANGL)=184.162 | | E(DIHE)=459.790 E(IMPR)=94.820 E(VDW )=869.007 E(ELEC)=-14166.972 | | E(HARM)=0.006 E(CDIH)=0.297 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12255.901 grad(E)=2.061 E(BOND)=302.946 E(ANGL)=182.808 | | E(DIHE)=459.439 E(IMPR)=94.333 E(VDW )=868.216 E(ELEC)=-14171.405 | | E(HARM)=0.071 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12268.843 grad(E)=1.513 E(BOND)=303.071 E(ANGL)=177.393 | | E(DIHE)=459.138 E(IMPR)=94.421 E(VDW )=867.881 E(ELEC)=-14178.413 | | E(HARM)=0.156 E(CDIH)=0.175 E(NCS )=0.000 E(NOE )=7.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12274.635 grad(E)=2.223 E(BOND)=311.406 E(ANGL)=172.432 | | E(DIHE)=458.780 E(IMPR)=94.595 E(VDW )=867.569 E(ELEC)=-14187.200 | | E(HARM)=0.373 E(CDIH)=0.190 E(NCS )=0.000 E(NOE )=7.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12295.369 grad(E)=2.183 E(BOND)=317.253 E(ANGL)=165.568 | | E(DIHE)=458.315 E(IMPR)=93.829 E(VDW )=868.477 E(ELEC)=-14207.534 | | E(HARM)=1.133 E(CDIH)=0.261 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12295.606 grad(E)=2.427 E(BOND)=319.473 E(ANGL)=165.309 | | E(DIHE)=458.268 E(IMPR)=93.768 E(VDW )=868.624 E(ELEC)=-14209.957 | | E(HARM)=1.263 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12319.443 grad(E)=2.141 E(BOND)=319.215 E(ANGL)=165.241 | | E(DIHE)=457.465 E(IMPR)=93.945 E(VDW )=870.509 E(ELEC)=-14236.703 | | E(HARM)=2.909 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=7.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12319.884 grad(E)=2.445 E(BOND)=321.412 E(ANGL)=165.992 | | E(DIHE)=457.351 E(IMPR)=94.031 E(VDW )=870.877 E(ELEC)=-14240.879 | | E(HARM)=3.249 E(CDIH)=0.286 E(NCS )=0.000 E(NOE )=7.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12344.610 grad(E)=2.261 E(BOND)=316.032 E(ANGL)=172.308 | | E(DIHE)=456.517 E(IMPR)=94.448 E(VDW )=874.546 E(ELEC)=-14273.376 | | E(HARM)=6.499 E(CDIH)=0.235 E(NCS )=0.000 E(NOE )=8.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12344.622 grad(E)=2.310 E(BOND)=316.296 E(ANGL)=172.550 | | E(DIHE)=456.499 E(IMPR)=94.465 E(VDW )=874.639 E(ELEC)=-14274.087 | | E(HARM)=6.587 E(CDIH)=0.236 E(NCS )=0.000 E(NOE )=8.192 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12365.931 grad(E)=2.598 E(BOND)=313.442 E(ANGL)=178.712 | | E(DIHE)=455.423 E(IMPR)=95.506 E(VDW )=878.655 E(ELEC)=-14307.229 | | E(HARM)=10.875 E(CDIH)=0.264 E(NCS )=0.000 E(NOE )=8.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12365.957 grad(E)=2.508 E(BOND)=312.945 E(ANGL)=178.398 | | E(DIHE)=455.459 E(IMPR)=95.463 E(VDW )=878.503 E(ELEC)=-14306.097 | | E(HARM)=10.706 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=8.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12391.097 grad(E)=2.259 E(BOND)=311.683 E(ANGL)=182.741 | | E(DIHE)=454.517 E(IMPR)=96.103 E(VDW )=883.905 E(ELEC)=-14344.507 | | E(HARM)=15.985 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=8.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12391.934 grad(E)=2.695 E(BOND)=314.802 E(ANGL)=184.603 | | E(DIHE)=454.323 E(IMPR)=96.278 E(VDW )=885.190 E(ELEC)=-14352.949 | | E(HARM)=17.336 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12422.101 grad(E)=2.444 E(BOND)=315.435 E(ANGL)=190.860 | | E(DIHE)=453.451 E(IMPR)=96.218 E(VDW )=892.659 E(ELEC)=-14404.591 | | E(HARM)=25.771 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12422.893 grad(E)=2.863 E(BOND)=319.033 E(ANGL)=193.062 | | E(DIHE)=453.308 E(IMPR)=96.262 E(VDW )=894.207 E(ELEC)=-14414.496 | | E(HARM)=27.637 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=7.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12456.067 grad(E)=2.698 E(BOND)=321.224 E(ANGL)=198.751 | | E(DIHE)=452.654 E(IMPR)=96.499 E(VDW )=903.651 E(ELEC)=-14476.645 | | E(HARM)=40.540 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12456.234 grad(E)=2.895 E(BOND)=323.111 E(ANGL)=199.613 | | E(DIHE)=452.612 E(IMPR)=96.544 E(VDW )=904.430 E(ELEC)=-14481.416 | | E(HARM)=41.656 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=6.931 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12489.491 grad(E)=2.715 E(BOND)=327.494 E(ANGL)=201.785 | | E(DIHE)=451.662 E(IMPR)=96.726 E(VDW )=917.262 E(ELEC)=-14550.298 | | E(HARM)=58.758 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=6.691 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12489.493 grad(E)=2.692 E(BOND)=327.231 E(ANGL)=201.720 | | E(DIHE)=451.670 E(IMPR)=96.721 E(VDW )=917.142 E(ELEC)=-14549.687 | | E(HARM)=58.591 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=6.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12519.397 grad(E)=2.768 E(BOND)=334.594 E(ANGL)=195.767 | | E(DIHE)=451.060 E(IMPR)=95.937 E(VDW )=928.498 E(ELEC)=-14607.166 | | E(HARM)=74.630 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=6.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12519.458 grad(E)=2.894 E(BOND)=335.972 E(ANGL)=195.706 | | E(DIHE)=451.032 E(IMPR)=95.911 E(VDW )=929.058 E(ELEC)=-14609.891 | | E(HARM)=75.451 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=6.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12553.878 grad(E)=2.505 E(BOND)=336.460 E(ANGL)=188.291 | | E(DIHE)=450.391 E(IMPR)=94.174 E(VDW )=939.938 E(ELEC)=-14664.499 | | E(HARM)=93.889 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=7.121 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12554.662 grad(E)=2.898 E(BOND)=340.300 E(ANGL)=188.015 | | E(DIHE)=450.284 E(IMPR)=93.919 E(VDW )=941.971 E(ELEC)=-14674.179 | | E(HARM)=97.430 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12586.567 grad(E)=3.186 E(BOND)=336.155 E(ANGL)=182.865 | | E(DIHE)=449.206 E(IMPR)=91.725 E(VDW )=955.503 E(ELEC)=-14731.437 | | E(HARM)=121.380 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12586.850 grad(E)=2.902 E(BOND)=334.293 E(ANGL)=182.748 | | E(DIHE)=449.290 E(IMPR)=91.880 E(VDW )=954.276 E(ELEC)=-14726.474 | | E(HARM)=119.170 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=7.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12615.507 grad(E)=2.626 E(BOND)=326.712 E(ANGL)=178.879 | | E(DIHE)=448.414 E(IMPR)=89.516 E(VDW )=967.425 E(ELEC)=-14777.055 | | E(HARM)=141.930 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=7.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-12615.846 grad(E)=2.354 E(BOND)=325.111 E(ANGL)=178.739 | | E(DIHE)=448.487 E(IMPR)=89.702 E(VDW )=966.070 E(ELEC)=-14772.075 | | E(HARM)=139.569 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12637.340 grad(E)=2.157 E(BOND)=322.632 E(ANGL)=173.727 | | E(DIHE)=448.003 E(IMPR)=88.016 E(VDW )=973.337 E(ELEC)=-14804.201 | | E(HARM)=152.635 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=8.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12637.741 grad(E)=2.462 E(BOND)=324.472 E(ANGL)=173.425 | | E(DIHE)=447.935 E(IMPR)=87.790 E(VDW )=974.529 E(ELEC)=-14809.231 | | E(HARM)=154.771 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12659.721 grad(E)=2.435 E(BOND)=326.540 E(ANGL)=168.166 | | E(DIHE)=447.126 E(IMPR)=85.907 E(VDW )=982.913 E(ELEC)=-14849.569 | | E(HARM)=169.876 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=8.865 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12659.721 grad(E)=2.438 E(BOND)=326.567 E(ANGL)=168.165 | | E(DIHE)=447.125 E(IMPR)=85.904 E(VDW )=982.927 E(ELEC)=-14849.631 | | E(HARM)=169.900 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=8.866 | | 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= 0.0006 ----------------------- | Etotal =-12681.882 grad(E)=1.916 E(BOND)=327.912 E(ANGL)=166.789 | | E(DIHE)=445.938 E(IMPR)=84.793 E(VDW )=990.840 E(ELEC)=-14893.220 | | E(HARM)=184.617 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=9.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12681.902 grad(E)=1.972 E(BOND)=328.417 E(ANGL)=166.892 | | E(DIHE)=445.902 E(IMPR)=84.770 E(VDW )=991.105 E(ELEC)=-14894.582 | | E(HARM)=185.100 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=9.729 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12696.167 grad(E)=2.128 E(BOND)=331.475 E(ANGL)=168.234 | | E(DIHE)=445.185 E(IMPR)=84.909 E(VDW )=996.099 E(ELEC)=-14926.248 | | E(HARM)=193.787 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=9.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12696.168 grad(E)=2.115 E(BOND)=331.383 E(ANGL)=168.212 | | E(DIHE)=445.189 E(IMPR)=84.908 E(VDW )=996.065 E(ELEC)=-14926.046 | | E(HARM)=193.730 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=9.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12714.469 grad(E)=1.790 E(BOND)=331.840 E(ANGL)=169.278 | | E(DIHE)=443.964 E(IMPR)=85.570 E(VDW )=999.310 E(ELEC)=-14955.671 | | E(HARM)=201.471 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=9.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-12716.034 grad(E)=2.331 E(BOND)=336.041 E(ANGL)=170.767 | | E(DIHE)=443.497 E(IMPR)=85.879 E(VDW )=1000.735 E(ELEC)=-14967.266 | | E(HARM)=204.678 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=9.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12736.347 grad(E)=2.043 E(BOND)=337.370 E(ANGL)=176.326 | | E(DIHE)=441.913 E(IMPR)=87.158 E(VDW )=1003.250 E(ELEC)=-15006.366 | | E(HARM)=215.328 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=8.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32805 7.55607 -32.45662 velocity [A/ps] : -0.01478 0.00357 -0.00211 ang. mom. [amu A/ps] : 50827.08001-115868.39822 -71635.57657 kin. ener. [Kcal/mol] : 0.06065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32805 7.55607 -32.45662 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)=-11696.711 E(kin)=1254.965 temperature=97.707 | | Etotal =-12951.676 grad(E)=2.142 E(BOND)=337.370 E(ANGL)=176.326 | | E(DIHE)=441.913 E(IMPR)=87.158 E(VDW )=1003.250 E(ELEC)=-15006.366 | | E(HARM)=0.000 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=8.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10505.132 E(kin)=1122.692 temperature=87.408 | | Etotal =-11627.824 grad(E)=16.036 E(BOND)=747.296 E(ANGL)=393.157 | | E(DIHE)=438.208 E(IMPR)=101.776 E(VDW )=971.519 E(ELEC)=-14718.810 | | E(HARM)=426.656 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=11.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10958.040 E(kin)=1092.320 temperature=85.044 | | Etotal =-12050.360 grad(E)=12.842 E(BOND)=572.566 E(ANGL)=333.389 | | E(DIHE)=439.705 E(IMPR)=94.486 E(VDW )=1027.370 E(ELEC)=-14861.023 | | E(HARM)=331.589 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=10.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=380.526 E(kin)=133.313 temperature=10.379 | | Etotal =315.422 grad(E)=2.352 E(BOND)=78.126 E(ANGL)=58.020 | | E(DIHE)=1.096 E(IMPR)=3.197 E(VDW )=34.838 E(ELEC)=106.797 | | E(HARM)=153.823 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=0.714 | | 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 382246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10678.403 E(kin)=1297.129 temperature=100.989 | | Etotal =-11975.533 grad(E)=14.866 E(BOND)=544.263 E(ANGL)=409.144 | | E(DIHE)=436.753 E(IMPR)=102.921 E(VDW )=1077.235 E(ELEC)=-14965.209 | | E(HARM)=405.388 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=12.878 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10574.773 E(kin)=1319.441 temperature=102.727 | | Etotal =-11894.213 grad(E)=13.972 E(BOND)=595.662 E(ANGL)=378.800 | | E(DIHE)=435.958 E(IMPR)=100.702 E(VDW )=1011.668 E(ELEC)=-14863.449 | | E(HARM)=432.363 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=13.031 | | 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)=58.639 E(kin)=99.056 temperature=7.712 | | Etotal =112.538 grad(E)=1.722 E(BOND)=69.945 E(ANGL)=47.555 | | E(DIHE)=1.099 E(IMPR)=1.727 E(VDW )=31.569 E(ELEC)=86.208 | | E(HARM)=23.753 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=0.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10766.407 E(kin)=1205.880 temperature=93.885 | | Etotal =-11972.287 grad(E)=13.407 E(BOND)=584.114 E(ANGL)=356.094 | | E(DIHE)=437.832 E(IMPR)=97.594 E(VDW )=1019.519 E(ELEC)=-14862.236 | | E(HARM)=381.976 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=11.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=332.931 E(kin)=163.365 temperature=12.719 | | Etotal =249.346 grad(E)=2.137 E(BOND)=75.042 E(ANGL)=57.701 | | E(DIHE)=2.171 E(IMPR)=4.032 E(VDW )=34.158 E(ELEC)=97.058 | | E(HARM)=121.044 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=1.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10683.341 E(kin)=1342.962 temperature=104.558 | | Etotal =-12026.303 grad(E)=12.666 E(BOND)=558.642 E(ANGL)=328.041 | | E(DIHE)=446.327 E(IMPR)=95.617 E(VDW )=984.534 E(ELEC)=-14856.311 | | E(HARM)=403.307 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=12.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10685.934 E(kin)=1286.699 temperature=100.177 | | Etotal =-11972.633 grad(E)=13.594 E(BOND)=582.347 E(ANGL)=373.377 | | E(DIHE)=441.613 E(IMPR)=100.095 E(VDW )=1040.607 E(ELEC)=-14924.128 | | E(HARM)=400.456 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=12.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.699 E(kin)=81.260 temperature=6.327 | | Etotal =77.789 grad(E)=1.397 E(BOND)=60.013 E(ANGL)=34.916 | | E(DIHE)=2.404 E(IMPR)=2.388 E(VDW )=28.348 E(ELEC)=37.570 | | E(HARM)=5.175 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=0.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10739.582 E(kin)=1232.820 temperature=95.983 | | Etotal =-11972.402 grad(E)=13.469 E(BOND)=583.525 E(ANGL)=361.855 | | E(DIHE)=439.092 E(IMPR)=98.428 E(VDW )=1026.548 E(ELEC)=-14882.867 | | E(HARM)=388.136 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=11.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.585 E(kin)=146.440 temperature=11.401 | | Etotal =208.485 grad(E)=1.925 E(BOND)=70.395 E(ANGL)=51.888 | | E(DIHE)=2.872 E(IMPR)=3.759 E(VDW )=33.831 E(ELEC)=87.189 | | E(HARM)=99.260 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=1.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10751.009 E(kin)=1250.961 temperature=97.395 | | Etotal =-12001.971 grad(E)=13.896 E(BOND)=605.827 E(ANGL)=361.224 | | E(DIHE)=446.074 E(IMPR)=96.629 E(VDW )=1025.668 E(ELEC)=-14944.586 | | E(HARM)=395.137 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=11.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10718.784 E(kin)=1295.295 temperature=100.847 | | Etotal =-12014.079 grad(E)=13.526 E(BOND)=570.812 E(ANGL)=365.029 | | E(DIHE)=445.725 E(IMPR)=97.626 E(VDW )=1010.248 E(ELEC)=-14919.690 | | E(HARM)=404.107 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=11.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.449 E(kin)=58.031 temperature=4.518 | | Etotal =55.787 grad(E)=0.861 E(BOND)=44.616 E(ANGL)=22.328 | | E(DIHE)=1.669 E(IMPR)=1.352 E(VDW )=24.977 E(ELEC)=33.892 | | E(HARM)=3.466 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=0.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10734.383 E(kin)=1248.439 temperature=97.199 | | Etotal =-11982.821 grad(E)=13.483 E(BOND)=580.347 E(ANGL)=362.649 | | E(DIHE)=440.750 E(IMPR)=98.227 E(VDW )=1022.473 E(ELEC)=-14892.073 | | E(HARM)=392.129 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=11.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.093 E(kin)=132.881 temperature=10.346 | | Etotal =183.584 grad(E)=1.722 E(BOND)=65.150 E(ANGL)=46.323 | | E(DIHE)=3.890 E(IMPR)=3.343 E(VDW )=32.622 E(ELEC)=79.012 | | E(HARM)=86.257 E(CDIH)=0.457 E(NCS )=0.000 E(NOE )=1.132 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32718 7.55449 -32.45737 velocity [A/ps] : 0.01739 0.00060 -0.00414 ang. mom. [amu A/ps] : -5734.78674 93607.79081 59680.99642 kin. ener. [Kcal/mol] : 0.08235 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32718 7.55449 -32.45737 velocity [A/ps] : -0.01536 0.04983 0.00230 ang. mom. [amu A/ps] : 176980.84498-255424.32193 9809.62000 kin. ener. [Kcal/mol] : 0.70139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32718 7.55449 -32.45737 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)=-9823.116 E(kin)=2573.992 temperature=200.401 | | Etotal =-12397.108 grad(E)=13.647 E(BOND)=605.827 E(ANGL)=361.224 | | E(DIHE)=446.074 E(IMPR)=96.629 E(VDW )=1025.668 E(ELEC)=-14944.586 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=11.610 | | 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 381782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8109.549 E(kin)=2391.294 temperature=186.177 | | Etotal =-10500.843 grad(E)=23.142 E(BOND)=1121.095 E(ANGL)=656.095 | | E(DIHE)=438.648 E(IMPR)=102.353 E(VDW )=936.704 E(ELEC)=-14574.218 | | E(HARM)=797.803 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=17.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8791.990 E(kin)=2289.032 temperature=178.215 | | Etotal =-11081.022 grad(E)=20.568 E(BOND)=930.447 E(ANGL)=577.668 | | E(DIHE)=442.152 E(IMPR)=97.303 E(VDW )=1030.813 E(ELEC)=-14790.912 | | E(HARM)=615.014 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=15.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=557.477 E(kin)=166.137 temperature=12.935 | | Etotal =473.795 grad(E)=1.974 E(BOND)=96.180 E(ANGL)=76.861 | | E(DIHE)=2.651 E(IMPR)=2.701 E(VDW )=64.869 E(ELEC)=144.312 | | E(HARM)=275.268 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8195.570 E(kin)=2574.310 temperature=200.426 | | Etotal =-10769.881 grad(E)=23.038 E(BOND)=958.258 E(ANGL)=683.820 | | E(DIHE)=428.380 E(IMPR)=111.843 E(VDW )=1128.807 E(ELEC)=-14839.958 | | E(HARM)=738.136 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=19.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8120.523 E(kin)=2589.090 temperature=201.576 | | Etotal =-10709.613 grad(E)=22.088 E(BOND)=1008.820 E(ANGL)=644.057 | | E(DIHE)=431.897 E(IMPR)=106.410 E(VDW )=1040.482 E(ELEC)=-14715.206 | | E(HARM)=757.340 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=15.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.668 E(kin)=104.179 temperature=8.111 | | Etotal =110.221 grad(E)=1.376 E(BOND)=67.663 E(ANGL)=60.006 | | E(DIHE)=2.336 E(IMPR)=3.937 E(VDW )=54.856 E(ELEC)=103.066 | | E(HARM)=18.028 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8456.257 E(kin)=2439.061 temperature=189.896 | | Etotal =-10895.318 grad(E)=21.328 E(BOND)=969.633 E(ANGL)=610.863 | | E(DIHE)=437.025 E(IMPR)=101.857 E(VDW )=1035.648 E(ELEC)=-14753.059 | | E(HARM)=686.177 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=15.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=518.371 E(kin)=204.294 temperature=15.906 | | Etotal =390.898 grad(E)=1.863 E(BOND)=91.924 E(ANGL)=76.525 | | E(DIHE)=5.704 E(IMPR)=5.669 E(VDW )=60.266 E(ELEC)=130.985 | | E(HARM)=207.637 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.624 | | 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 382211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8199.537 E(kin)=2595.638 temperature=202.086 | | Etotal =-10795.175 grad(E)=21.440 E(BOND)=997.138 E(ANGL)=575.964 | | E(DIHE)=430.163 E(IMPR)=99.076 E(VDW )=1000.605 E(ELEC)=-14645.582 | | E(HARM)=729.344 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=16.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8212.791 E(kin)=2569.439 temperature=200.046 | | Etotal =-10782.230 grad(E)=21.825 E(BOND)=990.703 E(ANGL)=632.178 | | E(DIHE)=428.976 E(IMPR)=103.696 E(VDW )=1052.232 E(ELEC)=-14714.473 | | E(HARM)=706.098 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=17.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.536 E(kin)=80.540 temperature=6.271 | | Etotal =78.645 grad(E)=1.019 E(BOND)=56.597 E(ANGL)=43.544 | | E(DIHE)=0.964 E(IMPR)=2.213 E(VDW )=40.715 E(ELEC)=53.010 | | E(HARM)=18.408 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=2.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8375.101 E(kin)=2482.520 temperature=193.279 | | Etotal =-10857.622 grad(E)=21.494 E(BOND)=976.656 E(ANGL)=617.968 | | E(DIHE)=434.342 E(IMPR)=102.470 E(VDW )=1041.176 E(ELEC)=-14740.197 | | E(HARM)=692.817 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=15.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=438.602 E(kin)=183.749 temperature=14.306 | | Etotal =326.759 grad(E)=1.648 E(BOND)=82.461 E(ANGL)=68.096 | | E(DIHE)=6.033 E(IMPR)=4.879 E(VDW )=55.091 E(ELEC)=112.719 | | E(HARM)=170.127 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8245.766 E(kin)=2592.191 temperature=201.818 | | Etotal =-10837.957 grad(E)=21.303 E(BOND)=966.272 E(ANGL)=594.176 | | E(DIHE)=439.334 E(IMPR)=100.040 E(VDW )=1063.396 E(ELEC)=-14694.650 | | E(HARM)=676.391 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=15.661 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8213.804 E(kin)=2577.067 temperature=200.640 | | Etotal =-10790.871 grad(E)=21.822 E(BOND)=991.322 E(ANGL)=623.527 | | E(DIHE)=437.762 E(IMPR)=99.252 E(VDW )=1022.446 E(ELEC)=-14690.451 | | E(HARM)=709.355 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=14.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.011 E(kin)=52.314 temperature=4.073 | | Etotal =53.943 grad(E)=0.590 E(BOND)=43.187 E(ANGL)=29.318 | | E(DIHE)=3.031 E(IMPR)=2.770 E(VDW )=28.436 E(ELEC)=33.254 | | E(HARM)=27.286 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=1.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8334.777 E(kin)=2506.157 temperature=195.120 | | Etotal =-10840.934 grad(E)=21.576 E(BOND)=980.323 E(ANGL)=619.358 | | E(DIHE)=435.197 E(IMPR)=101.665 E(VDW )=1036.494 E(ELEC)=-14727.761 | | E(HARM)=696.952 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=15.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=386.314 E(kin)=166.382 temperature=12.954 | | Etotal =285.730 grad(E)=1.464 E(BOND)=74.876 E(ANGL)=60.815 | | E(DIHE)=5.638 E(IMPR)=4.660 E(VDW )=50.440 E(ELEC)=101.340 | | E(HARM)=148.137 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32760 7.55774 -32.45541 velocity [A/ps] : 0.02858 -0.03041 0.04866 ang. mom. [amu A/ps] : 59250.17810 215649.06112 224121.94506 kin. ener. [Kcal/mol] : 1.05819 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32760 7.55774 -32.45541 velocity [A/ps] : 0.00603 -0.01228 0.00244 ang. mom. [amu A/ps] :-198593.83163 -67201.04637-216209.31959 kin. ener. [Kcal/mol] : 0.04974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32760 7.55774 -32.45541 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)=-7563.363 E(kin)=3950.985 temperature=307.608 | | Etotal =-11514.348 grad(E)=20.885 E(BOND)=966.272 E(ANGL)=594.176 | | E(DIHE)=439.334 E(IMPR)=100.040 E(VDW )=1063.396 E(ELEC)=-14694.650 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=15.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 382338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5543.014 E(kin)=3727.270 temperature=290.191 | | Etotal =-9270.284 grad(E)=28.651 E(BOND)=1534.363 E(ANGL)=924.970 | | E(DIHE)=438.220 E(IMPR)=119.485 E(VDW )=903.105 E(ELEC)=-14315.337 | | E(HARM)=1103.395 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=19.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6376.191 E(kin)=3521.040 temperature=274.134 | | Etotal =-9897.231 grad(E)=26.709 E(BOND)=1331.904 E(ANGL)=848.569 | | E(DIHE)=441.052 E(IMPR)=107.294 E(VDW )=1032.271 E(ELEC)=-14550.231 | | E(HARM)=871.246 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=18.919 | | 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)=677.043 E(kin)=187.848 temperature=14.625 | | Etotal =590.055 grad(E)=1.748 E(BOND)=110.110 E(ANGL)=89.674 | | E(DIHE)=1.986 E(IMPR)=8.690 E(VDW )=91.324 E(ELEC)=147.224 | | E(HARM)=384.888 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=1.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5554.146 E(kin)=3784.954 temperature=294.682 | | Etotal =-9339.101 grad(E)=29.428 E(BOND)=1466.678 E(ANGL)=1008.063 | | E(DIHE)=434.735 E(IMPR)=111.361 E(VDW )=1164.121 E(ELEC)=-14539.613 | | E(HARM)=991.034 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=23.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5532.118 E(kin)=3858.487 temperature=300.407 | | Etotal =-9390.605 grad(E)=28.299 E(BOND)=1452.777 E(ANGL)=944.318 | | E(DIHE)=435.672 E(IMPR)=118.491 E(VDW )=1042.117 E(ELEC)=-14420.282 | | E(HARM)=1011.840 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=22.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.625 E(kin)=89.516 temperature=6.969 | | Etotal =89.580 grad(E)=1.016 E(BOND)=54.956 E(ANGL)=62.042 | | E(DIHE)=1.707 E(IMPR)=5.737 E(VDW )=72.694 E(ELEC)=69.894 | | E(HARM)=30.173 E(CDIH)=1.307 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5954.154 E(kin)=3689.764 temperature=287.271 | | Etotal =-9643.918 grad(E)=27.504 E(BOND)=1392.341 E(ANGL)=896.443 | | E(DIHE)=438.362 E(IMPR)=112.893 E(VDW )=1037.194 E(ELEC)=-14485.257 | | E(HARM)=941.543 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=20.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=638.329 E(kin)=223.870 temperature=17.430 | | Etotal =492.201 grad(E)=1.636 E(BOND)=105.947 E(ANGL)=90.760 | | E(DIHE)=3.266 E(IMPR)=9.250 E(VDW )=82.683 E(ELEC)=132.294 | | E(HARM)=281.898 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5613.555 E(kin)=3897.226 temperature=303.423 | | Etotal =-9510.781 grad(E)=27.856 E(BOND)=1373.157 E(ANGL)=894.858 | | E(DIHE)=438.798 E(IMPR)=109.665 E(VDW )=989.163 E(ELEC)=-14339.861 | | E(HARM)=1001.701 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=20.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5561.134 E(kin)=3864.283 temperature=300.858 | | Etotal =-9425.417 grad(E)=28.211 E(BOND)=1443.019 E(ANGL)=911.307 | | E(DIHE)=436.574 E(IMPR)=110.220 E(VDW )=1058.150 E(ELEC)=-14410.017 | | E(HARM)=1003.895 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.355 E(kin)=78.168 temperature=6.086 | | Etotal =83.056 grad(E)=0.888 E(BOND)=54.804 E(ANGL)=53.923 | | E(DIHE)=0.979 E(IMPR)=2.967 E(VDW )=64.135 E(ELEC)=57.954 | | E(HARM)=8.406 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5823.148 E(kin)=3747.937 temperature=291.800 | | Etotal =-9571.085 grad(E)=27.740 E(BOND)=1409.233 E(ANGL)=901.398 | | E(DIHE)=437.766 E(IMPR)=112.002 E(VDW )=1044.179 E(ELEC)=-14460.177 | | E(HARM)=962.327 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=20.157 | | 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 150 steps ----------------------- | E(kin)+E(total)=553.338 E(kin)=205.467 temperature=15.997 | | Etotal =417.633 grad(E)=1.469 E(BOND)=95.158 E(ANGL)=80.684 | | E(DIHE)=2.853 E(IMPR)=7.846 E(VDW )=77.630 E(ELEC)=118.513 | | E(HARM)=232.088 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5621.124 E(kin)=3962.890 temperature=308.535 | | Etotal =-9584.013 grad(E)=26.961 E(BOND)=1363.994 E(ANGL)=900.219 | | E(DIHE)=447.186 E(IMPR)=116.478 E(VDW )=1088.676 E(ELEC)=-14461.349 | | E(HARM)=937.484 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=22.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5620.365 E(kin)=3856.247 temperature=300.232 | | Etotal =-9476.612 grad(E)=28.047 E(BOND)=1438.201 E(ANGL)=921.926 | | E(DIHE)=446.116 E(IMPR)=110.230 E(VDW )=1055.402 E(ELEC)=-14458.326 | | E(HARM)=986.935 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=20.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.152 E(kin)=61.628 temperature=4.798 | | Etotal =61.322 grad(E)=0.717 E(BOND)=45.450 E(ANGL)=42.088 | | E(DIHE)=2.691 E(IMPR)=3.013 E(VDW )=41.381 E(ELEC)=57.870 | | E(HARM)=22.102 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5772.452 E(kin)=3775.014 temperature=293.908 | | Etotal =-9547.466 grad(E)=27.817 E(BOND)=1416.475 E(ANGL)=906.530 | | E(DIHE)=439.853 E(IMPR)=111.559 E(VDW )=1046.985 E(ELEC)=-14459.714 | | E(HARM)=968.479 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=20.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=487.209 E(kin)=186.579 temperature=14.526 | | Etotal =365.276 grad(E)=1.329 E(BOND)=86.401 E(ANGL)=73.514 | | E(DIHE)=4.581 E(IMPR)=7.002 E(VDW )=70.509 E(ELEC)=106.639 | | E(HARM)=201.580 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.33376 7.55718 -32.45475 velocity [A/ps] : -0.02080 0.03114 0.06149 ang. mom. [amu A/ps] : 57758.28426-251253.76829 -43911.65038 kin. ener. [Kcal/mol] : 1.33455 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.33376 7.55718 -32.45475 velocity [A/ps] : -0.02586 0.01220 0.03533 ang. mom. [amu A/ps] :-103339.76179-151281.56699-198813.13054 kin. ener. [Kcal/mol] : 0.53190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.33376 7.55718 -32.45475 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)=-5345.428 E(kin)=5176.069 temperature=402.989 | | Etotal =-10521.497 grad(E)=26.470 E(BOND)=1363.994 E(ANGL)=900.219 | | E(DIHE)=447.186 E(IMPR)=116.478 E(VDW )=1088.676 E(ELEC)=-14461.349 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=22.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 382613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2843.248 E(kin)=5003.007 temperature=389.515 | | Etotal =-7846.254 grad(E)=33.371 E(BOND)=1938.875 E(ANGL)=1205.911 | | E(DIHE)=450.236 E(IMPR)=118.371 E(VDW )=927.334 E(ELEC)=-13963.639 | | E(HARM)=1446.894 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=24.651 | | 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)=-3926.978 E(kin)=4726.299 temperature=367.971 | | Etotal =-8653.277 grad(E)=31.301 E(BOND)=1715.194 E(ANGL)=1120.418 | | E(DIHE)=449.517 E(IMPR)=118.610 E(VDW )=1021.664 E(ELEC)=-14208.526 | | E(HARM)=1102.756 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=24.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=851.551 E(kin)=211.997 temperature=16.505 | | Etotal =768.732 grad(E)=1.666 E(BOND)=129.449 E(ANGL)=82.659 | | E(DIHE)=1.439 E(IMPR)=3.055 E(VDW )=89.359 E(ELEC)=201.854 | | E(HARM)=494.557 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 383214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2779.378 E(kin)=5143.120 temperature=400.423 | | Etotal =-7922.497 grad(E)=33.842 E(BOND)=1899.449 E(ANGL)=1321.750 | | E(DIHE)=438.976 E(IMPR)=120.401 E(VDW )=1056.001 E(ELEC)=-14103.452 | | E(HARM)=1315.299 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=27.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2796.142 E(kin)=5131.963 temperature=399.555 | | Etotal =-7928.104 grad(E)=33.118 E(BOND)=1868.919 E(ANGL)=1226.423 | | E(DIHE)=442.963 E(IMPR)=125.659 E(VDW )=1016.579 E(ELEC)=-13963.091 | | E(HARM)=1328.094 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=23.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.291 E(kin)=89.338 temperature=6.956 | | Etotal =87.680 grad(E)=0.798 E(BOND)=78.531 E(ANGL)=60.030 | | E(DIHE)=4.498 E(IMPR)=4.126 E(VDW )=34.677 E(ELEC)=52.983 | | E(HARM)=38.348 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=2.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3361.560 E(kin)=4929.131 temperature=383.763 | | Etotal =-8290.691 grad(E)=32.210 E(BOND)=1792.057 E(ANGL)=1173.421 | | E(DIHE)=446.240 E(IMPR)=122.134 E(VDW )=1019.122 E(ELEC)=-14085.809 | | E(HARM)=1215.425 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=826.096 E(kin)=260.006 temperature=20.243 | | Etotal =656.344 grad(E)=1.591 E(BOND)=131.795 E(ANGL)=89.595 | | E(DIHE)=4.679 E(IMPR)=5.060 E(VDW )=67.825 E(ELEC)=191.926 | | E(HARM)=368.406 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 383093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2942.072 E(kin)=5110.644 temperature=397.895 | | Etotal =-8052.716 grad(E)=32.854 E(BOND)=1842.492 E(ANGL)=1230.456 | | E(DIHE)=439.767 E(IMPR)=120.558 E(VDW )=974.637 E(ELEC)=-14020.116 | | E(HARM)=1337.594 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=16.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2877.883 E(kin)=5163.065 temperature=401.976 | | Etotal =-8040.948 grad(E)=32.910 E(BOND)=1848.569 E(ANGL)=1206.055 | | E(DIHE)=433.726 E(IMPR)=121.015 E(VDW )=1047.113 E(ELEC)=-14005.964 | | E(HARM)=1281.490 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=23.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.067 E(kin)=84.585 temperature=6.585 | | Etotal =87.998 grad(E)=0.871 E(BOND)=65.015 E(ANGL)=54.092 | | E(DIHE)=2.518 E(IMPR)=7.649 E(VDW )=42.981 E(ELEC)=46.944 | | E(HARM)=23.496 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3200.334 E(kin)=5007.109 temperature=389.834 | | Etotal =-8207.443 grad(E)=32.443 E(BOND)=1810.894 E(ANGL)=1184.299 | | E(DIHE)=442.068 E(IMPR)=121.761 E(VDW )=1028.452 E(ELEC)=-14059.194 | | E(HARM)=1237.447 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=23.727 | | 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 150 steps ----------------------- | E(kin)+E(total)=712.395 E(kin)=244.161 temperature=19.009 | | Etotal =551.029 grad(E)=1.432 E(BOND)=117.041 E(ANGL)=81.016 | | E(DIHE)=7.177 E(IMPR)=6.070 E(VDW )=62.103 E(ELEC)=163.427 | | E(HARM)=302.714 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2993.336 E(kin)=5327.426 temperature=414.773 | | Etotal =-8320.761 grad(E)=31.640 E(BOND)=1741.168 E(ANGL)=1140.768 | | E(DIHE)=448.399 E(IMPR)=119.630 E(VDW )=1057.232 E(ELEC)=-14092.618 | | E(HARM)=1239.314 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=21.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2927.957 E(kin)=5150.903 temperature=401.029 | | Etotal =-8078.860 grad(E)=32.810 E(BOND)=1844.488 E(ANGL)=1201.262 | | E(DIHE)=444.970 E(IMPR)=119.509 E(VDW )=1027.805 E(ELEC)=-14050.916 | | E(HARM)=1309.752 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=21.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.506 E(kin)=74.874 temperature=5.829 | | Etotal =82.935 grad(E)=0.688 E(BOND)=61.707 E(ANGL)=46.629 | | E(DIHE)=2.577 E(IMPR)=1.788 E(VDW )=16.560 E(ELEC)=48.030 | | E(HARM)=32.346 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3132.240 E(kin)=5043.057 temperature=392.633 | | Etotal =-8175.297 grad(E)=32.535 E(BOND)=1819.292 E(ANGL)=1188.540 | | E(DIHE)=442.794 E(IMPR)=121.198 E(VDW )=1028.290 E(ELEC)=-14057.125 | | E(HARM)=1255.523 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=23.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=628.208 E(kin)=223.583 temperature=17.407 | | Etotal =482.229 grad(E)=1.296 E(BOND)=106.946 E(ANGL)=74.298 | | E(DIHE)=6.470 E(IMPR)=5.421 E(VDW )=54.417 E(ELEC)=143.600 | | E(HARM)=264.516 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32389 7.54991 -32.45551 velocity [A/ps] : -0.07378 -0.09552 0.02014 ang. mom. [amu A/ps] : 210402.17371-242367.06495-258765.09644 kin. ener. [Kcal/mol] : 3.85518 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32389 7.54991 -32.45551 velocity [A/ps] : 0.01361 0.01993 -0.01212 ang. mom. [amu A/ps] : 94395.34696 -56981.89947 -43758.63355 kin. ener. [Kcal/mol] : 0.18776 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32389 7.54991 -32.45551 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)=-3217.655 E(kin)=6342.420 temperature=493.796 | | Etotal =-9560.075 grad(E)=31.169 E(BOND)=1741.168 E(ANGL)=1140.768 | | E(DIHE)=448.399 E(IMPR)=119.630 E(VDW )=1057.232 E(ELEC)=-14092.618 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=21.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 382500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-213.140 E(kin)=6310.777 temperature=491.333 | | Etotal =-6523.917 grad(E)=37.678 E(BOND)=2290.772 E(ANGL)=1483.330 | | E(DIHE)=443.370 E(IMPR)=139.732 E(VDW )=858.578 E(ELEC)=-13533.221 | | E(HARM)=1765.077 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=21.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1530.797 E(kin)=5930.474 temperature=461.724 | | Etotal =-7461.271 grad(E)=35.348 E(BOND)=2094.248 E(ANGL)=1355.656 | | E(DIHE)=446.053 E(IMPR)=128.149 E(VDW )=1000.319 E(ELEC)=-13823.190 | | E(HARM)=1309.864 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1015.584 E(kin)=236.972 temperature=18.450 | | Etotal =920.428 grad(E)=1.650 E(BOND)=146.554 E(ANGL)=113.352 | | E(DIHE)=2.934 E(IMPR)=7.039 E(VDW )=95.828 E(ELEC)=194.869 | | E(HARM)=602.982 E(CDIH)=1.659 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 383566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-225.747 E(kin)=6384.555 temperature=497.077 | | Etotal =-6610.303 grad(E)=38.180 E(BOND)=2352.960 E(ANGL)=1560.927 | | E(DIHE)=436.722 E(IMPR)=132.777 E(VDW )=1045.487 E(ELEC)=-13729.356 | | E(HARM)=1560.599 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=28.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-147.558 E(kin)=6426.890 temperature=500.373 | | Etotal =-6574.448 grad(E)=37.481 E(BOND)=2304.458 E(ANGL)=1500.125 | | E(DIHE)=439.989 E(IMPR)=139.435 E(VDW )=929.751 E(ELEC)=-13532.381 | | E(HARM)=1613.900 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=26.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.000 E(kin)=85.196 temperature=6.633 | | Etotal =94.274 grad(E)=0.686 E(BOND)=87.595 E(ANGL)=54.367 | | E(DIHE)=2.669 E(IMPR)=6.880 E(VDW )=51.031 E(ELEC)=87.794 | | E(HARM)=59.550 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-839.178 E(kin)=6178.682 temperature=481.048 | | Etotal =-7017.860 grad(E)=36.415 E(BOND)=2199.353 E(ANGL)=1427.891 | | E(DIHE)=443.021 E(IMPR)=133.792 E(VDW )=965.035 E(ELEC)=-13677.785 | | E(HARM)=1461.882 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=25.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=997.418 E(kin)=305.474 temperature=23.783 | | Etotal =790.349 grad(E)=1.653 E(BOND)=160.071 E(ANGL)=114.543 | | E(DIHE)=4.130 E(IMPR)=8.960 E(VDW )=84.490 E(ELEC)=209.722 | | E(HARM)=454.616 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 383137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-284.328 E(kin)=6433.836 temperature=500.913 | | Etotal =-6718.164 grad(E)=37.278 E(BOND)=2251.238 E(ANGL)=1445.249 | | E(DIHE)=443.325 E(IMPR)=121.921 E(VDW )=1016.000 E(ELEC)=-13576.721 | | E(HARM)=1554.386 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=22.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-287.018 E(kin)=6431.366 temperature=500.721 | | Etotal =-6718.384 grad(E)=37.220 E(BOND)=2279.241 E(ANGL)=1460.297 | | E(DIHE)=439.798 E(IMPR)=128.958 E(VDW )=1026.871 E(ELEC)=-13653.602 | | E(HARM)=1569.512 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=27.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.321 E(kin)=69.841 temperature=5.438 | | Etotal =66.171 grad(E)=0.553 E(BOND)=53.317 E(ANGL)=38.433 | | E(DIHE)=3.238 E(IMPR)=4.455 E(VDW )=13.604 E(ELEC)=36.537 | | E(HARM)=19.111 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=3.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-655.124 E(kin)=6262.910 temperature=487.606 | | Etotal =-6918.034 grad(E)=36.683 E(BOND)=2225.982 E(ANGL)=1438.693 | | E(DIHE)=441.947 E(IMPR)=132.181 E(VDW )=985.647 E(ELEC)=-13669.724 | | E(HARM)=1497.759 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=26.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=855.062 E(kin)=279.328 temperature=21.747 | | Etotal =661.682 grad(E)=1.438 E(BOND)=139.455 E(ANGL)=97.327 | | E(DIHE)=4.145 E(IMPR)=8.083 E(VDW )=75.302 E(ELEC)=172.908 | | E(HARM)=374.807 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=3.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 382758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-282.314 E(kin)=6493.547 temperature=505.562 | | Etotal =-6775.861 grad(E)=36.481 E(BOND)=2202.196 E(ANGL)=1450.910 | | E(DIHE)=456.428 E(IMPR)=136.543 E(VDW )=979.952 E(ELEC)=-13577.079 | | E(HARM)=1550.699 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=20.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-319.845 E(kin)=6422.560 temperature=500.035 | | Etotal =-6742.405 grad(E)=37.120 E(BOND)=2252.678 E(ANGL)=1474.520 | | E(DIHE)=445.720 E(IMPR)=130.461 E(VDW )=997.512 E(ELEC)=-13642.312 | | E(HARM)=1568.161 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=26.431 | | 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)=28.842 E(kin)=63.414 temperature=4.937 | | Etotal =68.162 grad(E)=0.573 E(BOND)=71.389 E(ANGL)=40.804 | | E(DIHE)=6.322 E(IMPR)=3.250 E(VDW )=11.219 E(ELEC)=51.056 | | E(HARM)=29.416 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=4.113 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-571.305 E(kin)=6302.822 temperature=490.713 | | Etotal =-6874.127 grad(E)=36.792 E(BOND)=2232.656 E(ANGL)=1447.649 | | E(DIHE)=442.890 E(IMPR)=131.751 E(VDW )=988.613 E(ELEC)=-13662.871 | | E(HARM)=1515.359 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=26.154 | | 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 200 steps ----------------------- | E(kin)+E(total)=754.741 E(kin)=253.579 temperature=19.743 | | Etotal =579.062 grad(E)=1.292 E(BOND)=126.465 E(ANGL)=88.098 | | E(DIHE)=5.054 E(IMPR)=7.224 E(VDW )=65.656 E(ELEC)=152.366 | | E(HARM)=326.352 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=3.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.06713 0.05988 -0.00958 ang. mom. [amu A/ps] :-177495.06965 119994.49785 105682.41371 kin. ener. [Kcal/mol] : 2.10690 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4309 SELRPN: 0 atoms have been selected out of 4309 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.01207 0.02358 -0.08067 ang. mom. [amu A/ps] : 207927.82843 57826.52491 31707.72411 kin. ener. [Kcal/mol] : 1.85631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 383383 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)=-991.972 E(kin)=6421.732 temperature=499.971 | | Etotal =-7413.704 grad(E)=36.057 E(BOND)=2202.196 E(ANGL)=1450.910 | | E(DIHE)=1369.284 E(IMPR)=136.543 E(VDW )=979.952 E(ELEC)=-13577.079 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=20.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 383416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-924.878 E(kin)=6503.984 temperature=506.375 | | Etotal =-7428.862 grad(E)=36.291 E(BOND)=2095.732 E(ANGL)=1561.245 | | E(DIHE)=1126.753 E(IMPR)=143.357 E(VDW )=829.622 E(ELEC)=-13219.309 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=30.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-954.308 E(kin)=6415.961 temperature=499.522 | | Etotal =-7370.269 grad(E)=36.293 E(BOND)=2161.920 E(ANGL)=1549.350 | | E(DIHE)=1231.594 E(IMPR)=133.549 E(VDW )=969.107 E(ELEC)=-13453.901 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=33.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.095 E(kin)=57.257 temperature=4.458 | | Etotal =70.235 grad(E)=0.322 E(BOND)=49.344 E(ANGL)=41.492 | | E(DIHE)=64.397 E(IMPR)=4.481 E(VDW )=62.862 E(ELEC)=128.004 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=7.038 | | 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 384109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1088.634 E(kin)=6396.067 temperature=497.973 | | Etotal =-7484.701 grad(E)=36.684 E(BOND)=2086.922 E(ANGL)=1639.756 | | E(DIHE)=1105.239 E(IMPR)=143.369 E(VDW )=752.534 E(ELEC)=-13253.357 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=38.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1072.143 E(kin)=6441.251 temperature=501.491 | | Etotal =-7513.394 grad(E)=36.179 E(BOND)=2131.754 E(ANGL)=1589.771 | | E(DIHE)=1114.288 E(IMPR)=150.043 E(VDW )=751.383 E(ELEC)=-13289.104 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=33.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.584 E(kin)=56.619 temperature=4.408 | | Etotal =66.070 grad(E)=0.318 E(BOND)=54.194 E(ANGL)=36.986 | | E(DIHE)=6.056 E(IMPR)=4.630 E(VDW )=27.437 E(ELEC)=38.990 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1013.226 E(kin)=6428.606 temperature=500.506 | | Etotal =-7441.832 grad(E)=36.236 E(BOND)=2146.837 E(ANGL)=1569.560 | | E(DIHE)=1172.941 E(IMPR)=141.796 E(VDW )=860.245 E(ELEC)=-13371.502 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=33.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=81.156 E(kin)=58.326 temperature=4.541 | | Etotal =98.845 grad(E)=0.325 E(BOND)=53.976 E(ANGL)=44.196 | | E(DIHE)=74.378 E(IMPR)=9.422 E(VDW )=119.177 E(ELEC)=125.468 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=5.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 386059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1164.668 E(kin)=6532.299 temperature=508.579 | | Etotal =-7696.967 grad(E)=36.001 E(BOND)=2086.336 E(ANGL)=1654.969 | | E(DIHE)=1026.328 E(IMPR)=135.527 E(VDW )=793.448 E(ELEC)=-13445.356 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=44.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1122.270 E(kin)=6434.272 temperature=500.947 | | Etotal =-7556.543 grad(E)=36.089 E(BOND)=2124.856 E(ANGL)=1639.905 | | E(DIHE)=1069.288 E(IMPR)=135.051 E(VDW )=748.704 E(ELEC)=-13320.537 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=40.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.503 E(kin)=46.735 temperature=3.639 | | Etotal =53.134 grad(E)=0.326 E(BOND)=57.989 E(ANGL)=38.914 | | E(DIHE)=24.392 E(IMPR)=5.053 E(VDW )=32.393 E(ELEC)=63.077 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1049.574 E(kin)=6430.495 temperature=500.653 | | Etotal =-7480.069 grad(E)=36.187 E(BOND)=2139.510 E(ANGL)=1593.009 | | E(DIHE)=1138.390 E(IMPR)=139.548 E(VDW )=823.065 E(ELEC)=-13354.514 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=36.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=84.542 E(kin)=54.801 temperature=4.267 | | Etotal =101.876 grad(E)=0.333 E(BOND)=56.307 E(ANGL)=53.913 | | E(DIHE)=79.208 E(IMPR)=8.820 E(VDW )=112.175 E(ELEC)=111.347 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1382.635 E(kin)=6410.884 temperature=499.126 | | Etotal =-7793.519 grad(E)=35.573 E(BOND)=2150.311 E(ANGL)=1581.496 | | E(DIHE)=1045.970 E(IMPR)=143.328 E(VDW )=792.120 E(ELEC)=-13554.020 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=41.507 | | 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)=-1344.478 E(kin)=6445.471 temperature=501.819 | | Etotal =-7789.949 grad(E)=35.737 E(BOND)=2102.028 E(ANGL)=1627.498 | | E(DIHE)=1040.552 E(IMPR)=137.091 E(VDW )=740.811 E(ELEC)=-13487.951 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=45.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.363 E(kin)=60.132 temperature=4.682 | | Etotal =61.360 grad(E)=0.466 E(BOND)=60.984 E(ANGL)=40.209 | | E(DIHE)=8.177 E(IMPR)=7.267 E(VDW )=25.340 E(ELEC)=40.293 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=8.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1123.300 E(kin)=6434.239 temperature=500.945 | | Etotal =-7557.539 grad(E)=36.074 E(BOND)=2130.139 E(ANGL)=1601.631 | | E(DIHE)=1113.930 E(IMPR)=138.934 E(VDW )=802.501 E(ELEC)=-13387.873 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=38.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.062 E(kin)=56.555 temperature=4.403 | | Etotal =163.494 grad(E)=0.419 E(BOND)=59.758 E(ANGL)=52.983 | | E(DIHE)=80.727 E(IMPR)=8.525 E(VDW )=104.243 E(ELEC)=114.206 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=8.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 393517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 394687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1480.002 E(kin)=6437.493 temperature=501.198 | | Etotal =-7917.495 grad(E)=35.647 E(BOND)=2157.337 E(ANGL)=1608.040 | | E(DIHE)=1039.677 E(IMPR)=149.225 E(VDW )=841.530 E(ELEC)=-13770.450 | | E(HARM)=0.000 E(CDIH)=7.654 E(NCS )=0.000 E(NOE )=49.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1424.808 E(kin)=6434.607 temperature=500.973 | | Etotal =-7859.415 grad(E)=35.580 E(BOND)=2085.224 E(ANGL)=1627.884 | | E(DIHE)=1058.418 E(IMPR)=143.180 E(VDW )=785.849 E(ELEC)=-13610.459 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=45.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.655 E(kin)=37.276 temperature=2.902 | | Etotal =50.323 grad(E)=0.223 E(BOND)=55.202 E(ANGL)=39.079 | | E(DIHE)=9.021 E(IMPR)=8.531 E(VDW )=35.234 E(ELEC)=51.362 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=1.889 | | 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)=-1183.601 E(kin)=6434.313 temperature=500.950 | | Etotal =-7617.914 grad(E)=35.975 E(BOND)=2121.156 E(ANGL)=1606.882 | | E(DIHE)=1102.828 E(IMPR)=139.783 E(VDW )=799.171 E(ELEC)=-13432.390 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=39.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=181.108 E(kin)=53.260 temperature=4.147 | | Etotal =190.975 grad(E)=0.435 E(BOND)=61.556 E(ANGL)=51.589 | | E(DIHE)=75.650 E(IMPR)=8.694 E(VDW )=94.794 E(ELEC)=137.438 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1680.170 E(kin)=6344.876 temperature=493.987 | | Etotal =-8025.046 grad(E)=35.766 E(BOND)=2129.658 E(ANGL)=1651.285 | | E(DIHE)=982.799 E(IMPR)=158.388 E(VDW )=753.664 E(ELEC)=-13753.737 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=45.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.643 E(kin)=6446.051 temperature=501.864 | | Etotal =-8029.694 grad(E)=35.349 E(BOND)=2067.371 E(ANGL)=1626.934 | | E(DIHE)=1006.311 E(IMPR)=150.904 E(VDW )=785.918 E(ELEC)=-13723.506 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=50.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.109 E(kin)=47.622 temperature=3.708 | | Etotal =57.829 grad(E)=0.254 E(BOND)=49.789 E(ANGL)=34.068 | | E(DIHE)=15.145 E(IMPR)=8.261 E(VDW )=43.863 E(ELEC)=40.912 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1250.275 E(kin)=6436.269 temperature=501.103 | | Etotal =-7686.544 grad(E)=35.871 E(BOND)=2112.192 E(ANGL)=1610.224 | | E(DIHE)=1086.742 E(IMPR)=141.636 E(VDW )=796.962 E(ELEC)=-13480.910 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=41.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=223.316 E(kin)=52.545 temperature=4.091 | | Etotal =233.454 grad(E)=0.472 E(BOND)=63.028 E(ANGL)=49.671 | | E(DIHE)=78.110 E(IMPR)=9.568 E(VDW )=88.506 E(ELEC)=166.705 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1737.278 E(kin)=6482.296 temperature=504.686 | | Etotal =-8219.574 grad(E)=35.287 E(BOND)=2056.346 E(ANGL)=1603.707 | | E(DIHE)=987.920 E(IMPR)=162.103 E(VDW )=804.601 E(ELEC)=-13885.804 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=41.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1686.992 E(kin)=6432.268 temperature=500.791 | | Etotal =-8119.260 grad(E)=35.258 E(BOND)=2055.805 E(ANGL)=1609.628 | | E(DIHE)=996.060 E(IMPR)=149.141 E(VDW )=809.539 E(ELEC)=-13791.587 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=45.690 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.615 E(kin)=49.318 temperature=3.840 | | Etotal =58.625 grad(E)=0.461 E(BOND)=43.231 E(ANGL)=33.281 | | E(DIHE)=8.247 E(IMPR)=8.532 E(VDW )=31.176 E(ELEC)=46.937 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1312.663 E(kin)=6435.697 temperature=501.058 | | Etotal =-7748.361 grad(E)=35.783 E(BOND)=2104.137 E(ANGL)=1610.139 | | E(DIHE)=1073.787 E(IMPR)=142.708 E(VDW )=798.759 E(ELEC)=-13525.292 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=42.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=257.216 E(kin)=52.115 temperature=4.057 | | Etotal =264.827 grad(E)=0.517 E(BOND)=63.729 E(ANGL)=47.676 | | E(DIHE)=79.033 E(IMPR)=9.786 E(VDW )=82.901 E(ELEC)=189.616 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 409457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1841.391 E(kin)=6468.782 temperature=503.634 | | Etotal =-8310.173 grad(E)=34.919 E(BOND)=1987.067 E(ANGL)=1572.734 | | E(DIHE)=1008.950 E(IMPR)=157.450 E(VDW )=873.355 E(ELEC)=-13977.293 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=63.320 | | 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)=-1820.861 E(kin)=6434.210 temperature=500.942 | | Etotal =-8255.071 grad(E)=35.144 E(BOND)=2041.563 E(ANGL)=1584.451 | | E(DIHE)=1008.158 E(IMPR)=153.996 E(VDW )=837.023 E(ELEC)=-13931.425 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=47.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.526 E(kin)=49.466 temperature=3.851 | | Etotal =51.960 grad(E)=0.491 E(BOND)=49.427 E(ANGL)=39.496 | | E(DIHE)=6.254 E(IMPR)=5.279 E(VDW )=22.270 E(ELEC)=41.705 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1376.188 E(kin)=6435.511 temperature=501.044 | | Etotal =-7811.699 grad(E)=35.704 E(BOND)=2096.315 E(ANGL)=1606.928 | | E(DIHE)=1065.584 E(IMPR)=144.119 E(VDW )=803.542 E(ELEC)=-13576.059 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=42.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=293.631 E(kin)=51.794 temperature=4.032 | | Etotal =299.645 grad(E)=0.556 E(BOND)=65.477 E(ANGL)=47.498 | | E(DIHE)=77.080 E(IMPR)=10.060 E(VDW )=78.966 E(ELEC)=222.975 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=8.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1949.384 E(kin)=6428.971 temperature=500.535 | | Etotal =-8378.355 grad(E)=34.654 E(BOND)=2013.195 E(ANGL)=1564.960 | | E(DIHE)=983.354 E(IMPR)=145.993 E(VDW )=793.478 E(ELEC)=-13921.775 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=37.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.686 E(kin)=6434.258 temperature=500.946 | | Etotal =-8360.944 grad(E)=35.011 E(BOND)=2029.737 E(ANGL)=1570.195 | | E(DIHE)=996.333 E(IMPR)=153.143 E(VDW )=818.471 E(ELEC)=-13973.546 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=40.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.521 E(kin)=50.192 temperature=3.908 | | Etotal =61.295 grad(E)=0.550 E(BOND)=47.808 E(ANGL)=35.857 | | E(DIHE)=12.045 E(IMPR)=8.392 E(VDW )=30.449 E(ELEC)=43.185 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=9.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1437.354 E(kin)=6435.372 temperature=501.033 | | Etotal =-7872.727 grad(E)=35.627 E(BOND)=2088.917 E(ANGL)=1602.846 | | E(DIHE)=1057.889 E(IMPR)=145.122 E(VDW )=805.201 E(ELEC)=-13620.224 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=42.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=326.744 E(kin)=51.620 temperature=4.019 | | Etotal =331.696 grad(E)=0.596 E(BOND)=67.102 E(ANGL)=47.765 | | E(DIHE)=75.967 E(IMPR)=10.287 E(VDW )=75.284 E(ELEC)=244.960 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 420210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1981.320 E(kin)=6471.745 temperature=503.865 | | Etotal =-8453.065 grad(E)=34.481 E(BOND)=2045.056 E(ANGL)=1568.846 | | E(DIHE)=991.638 E(IMPR)=140.482 E(VDW )=790.120 E(ELEC)=-14046.101 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=54.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.616 E(kin)=6426.620 temperature=500.352 | | Etotal =-8355.235 grad(E)=35.013 E(BOND)=2026.007 E(ANGL)=1571.614 | | E(DIHE)=988.366 E(IMPR)=140.986 E(VDW )=804.093 E(ELEC)=-13938.820 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=48.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.754 E(kin)=38.916 temperature=3.030 | | Etotal =50.451 grad(E)=0.366 E(BOND)=39.459 E(ANGL)=32.024 | | E(DIHE)=7.066 E(IMPR)=6.852 E(VDW )=37.951 E(ELEC)=72.089 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=4.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1486.481 E(kin)=6434.497 temperature=500.965 | | Etotal =-7920.977 grad(E)=35.565 E(BOND)=2082.626 E(ANGL)=1599.723 | | E(DIHE)=1050.937 E(IMPR)=144.708 E(VDW )=805.090 E(ELEC)=-13652.084 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=43.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=343.333 E(kin)=50.562 temperature=3.937 | | Etotal =346.739 grad(E)=0.606 E(BOND)=67.560 E(ANGL)=47.367 | | E(DIHE)=75.059 E(IMPR)=10.074 E(VDW )=72.423 E(ELEC)=252.309 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=8.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 424779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2014.966 E(kin)=6387.724 temperature=497.323 | | Etotal =-8402.690 grad(E)=34.836 E(BOND)=2071.566 E(ANGL)=1549.747 | | E(DIHE)=1015.502 E(IMPR)=146.522 E(VDW )=774.323 E(ELEC)=-14026.344 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=63.638 | | 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)=-2029.635 E(kin)=6424.513 temperature=500.188 | | Etotal =-8454.149 grad(E)=34.817 E(BOND)=2005.515 E(ANGL)=1552.987 | | E(DIHE)=986.873 E(IMPR)=150.204 E(VDW )=742.781 E(ELEC)=-13943.148 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=46.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.302 E(kin)=37.997 temperature=2.958 | | Etotal =42.747 grad(E)=0.269 E(BOND)=45.693 E(ANGL)=41.061 | | E(DIHE)=10.486 E(IMPR)=5.714 E(VDW )=23.834 E(ELEC)=41.750 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=7.747 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1535.858 E(kin)=6433.589 temperature=500.894 | | Etotal =-7969.448 grad(E)=35.497 E(BOND)=2075.616 E(ANGL)=1595.474 | | E(DIHE)=1045.113 E(IMPR)=145.208 E(VDW )=799.425 E(ELEC)=-13678.544 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=43.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=362.782 E(kin)=49.634 temperature=3.864 | | Etotal =364.634 grad(E)=0.622 E(BOND)=69.503 E(ANGL)=48.718 | | E(DIHE)=73.966 E(IMPR)=9.885 E(VDW )=71.699 E(ELEC)=255.015 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 428669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2064.588 E(kin)=6375.694 temperature=496.387 | | Etotal =-8440.282 grad(E)=34.563 E(BOND)=1996.041 E(ANGL)=1558.683 | | E(DIHE)=986.239 E(IMPR)=153.960 E(VDW )=775.725 E(ELEC)=-13974.419 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=57.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.139 E(kin)=6427.496 temperature=500.420 | | Etotal =-8504.635 grad(E)=34.745 E(BOND)=1997.810 E(ANGL)=1540.468 | | E(DIHE)=997.573 E(IMPR)=155.733 E(VDW )=808.278 E(ELEC)=-14062.935 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=52.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.447 E(kin)=39.564 temperature=3.080 | | Etotal =41.770 grad(E)=0.171 E(BOND)=37.987 E(ANGL)=25.238 | | E(DIHE)=7.789 E(IMPR)=12.749 E(VDW )=44.915 E(ELEC)=61.759 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=6.207 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1580.965 E(kin)=6433.082 temperature=500.855 | | Etotal =-8014.047 grad(E)=35.435 E(BOND)=2069.132 E(ANGL)=1590.890 | | E(DIHE)=1041.151 E(IMPR)=146.085 E(VDW )=800.163 E(ELEC)=-13710.577 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=44.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=378.308 E(kin)=48.903 temperature=3.807 | | Etotal =379.346 grad(E)=0.633 E(BOND)=70.787 E(ANGL)=49.597 | | E(DIHE)=72.060 E(IMPR)=10.563 E(VDW )=69.903 E(ELEC)=266.867 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=8.832 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 432347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2014.541 E(kin)=6396.967 temperature=498.043 | | Etotal =-8411.508 grad(E)=34.985 E(BOND)=2040.666 E(ANGL)=1587.193 | | E(DIHE)=1001.434 E(IMPR)=154.051 E(VDW )=678.751 E(ELEC)=-13933.600 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=55.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2016.082 E(kin)=6417.461 temperature=499.638 | | Etotal =-8433.543 grad(E)=34.803 E(BOND)=1999.702 E(ANGL)=1549.748 | | E(DIHE)=989.208 E(IMPR)=153.313 E(VDW )=715.310 E(ELEC)=-13890.319 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=45.866 | | 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)=34.217 E(kin)=39.160 temperature=3.049 | | Etotal =47.837 grad(E)=0.237 E(BOND)=49.202 E(ANGL)=37.032 | | E(DIHE)=12.782 E(IMPR)=4.662 E(VDW )=25.645 E(ELEC)=32.279 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1614.436 E(kin)=6431.880 temperature=500.761 | | Etotal =-8046.315 grad(E)=35.386 E(BOND)=2063.792 E(ANGL)=1587.726 | | E(DIHE)=1037.156 E(IMPR)=146.641 E(VDW )=793.636 E(ELEC)=-13724.403 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=44.315 | | 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 650 steps ----------------------- | E(kin)+E(total)=381.630 E(kin)=48.403 temperature=3.768 | | Etotal =381.451 grad(E)=0.634 E(BOND)=71.790 E(ANGL)=49.964 | | E(DIHE)=70.692 E(IMPR)=10.411 E(VDW )=71.221 E(ELEC)=260.986 | | E(HARM)=0.000 E(CDIH)=2.458 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 | ------------------------------------------------------------------------------- NBONDS: found 435636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2029.341 E(kin)=6420.675 temperature=499.889 | | Etotal =-8450.016 grad(E)=35.071 E(BOND)=2014.120 E(ANGL)=1504.227 | | E(DIHE)=995.724 E(IMPR)=158.410 E(VDW )=784.013 E(ELEC)=-13973.892 | | E(HARM)=0.000 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=57.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2018.663 E(kin)=6424.975 temperature=500.223 | | Etotal =-8443.638 grad(E)=34.898 E(BOND)=2003.630 E(ANGL)=1547.483 | | E(DIHE)=990.867 E(IMPR)=152.234 E(VDW )=757.469 E(ELEC)=-13945.039 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=44.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.723 E(kin)=39.558 temperature=3.080 | | Etotal =47.806 grad(E)=0.211 E(BOND)=41.488 E(ANGL)=35.223 | | E(DIHE)=7.184 E(IMPR)=6.314 E(VDW )=35.570 E(ELEC)=56.819 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=6.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1643.309 E(kin)=6431.387 temperature=500.723 | | Etotal =-8074.696 grad(E)=35.351 E(BOND)=2059.494 E(ANGL)=1584.851 | | E(DIHE)=1033.849 E(IMPR)=147.041 E(VDW )=791.053 E(ELEC)=-13740.163 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=44.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=382.299 E(kin)=47.859 temperature=3.726 | | Etotal =381.767 grad(E)=0.626 E(BOND)=71.754 E(ANGL)=50.141 | | E(DIHE)=69.183 E(IMPR)=10.274 E(VDW )=69.909 E(ELEC)=258.279 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=8.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2039.064 E(kin)=6419.123 temperature=499.768 | | Etotal =-8458.187 grad(E)=34.633 E(BOND)=1915.136 E(ANGL)=1601.248 | | E(DIHE)=972.836 E(IMPR)=151.262 E(VDW )=675.318 E(ELEC)=-13828.744 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=47.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2040.072 E(kin)=6422.129 temperature=500.002 | | Etotal =-8462.202 grad(E)=34.920 E(BOND)=1997.706 E(ANGL)=1550.681 | | E(DIHE)=985.512 E(IMPR)=158.210 E(VDW )=648.220 E(ELEC)=-13858.365 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=51.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.147 E(kin)=26.896 temperature=2.094 | | Etotal =31.640 grad(E)=0.200 E(BOND)=41.906 E(ANGL)=29.684 | | E(DIHE)=5.131 E(IMPR)=5.274 E(VDW )=47.027 E(ELEC)=39.384 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1669.760 E(kin)=6430.770 temperature=500.675 | | Etotal =-8100.529 grad(E)=35.322 E(BOND)=2055.375 E(ANGL)=1582.573 | | E(DIHE)=1030.627 E(IMPR)=147.785 E(VDW )=781.530 E(ELEC)=-13748.043 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=44.771 | | 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 750 steps ----------------------- | E(kin)+E(total)=382.399 E(kin)=46.811 temperature=3.645 | | Etotal =381.365 grad(E)=0.617 E(BOND)=71.834 E(ANGL)=49.778 | | E(DIHE)=67.929 E(IMPR)=10.399 E(VDW )=77.319 E(ELEC)=251.463 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=8.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2048.492 E(kin)=6417.020 temperature=499.604 | | Etotal =-8465.513 grad(E)=34.889 E(BOND)=1928.944 E(ANGL)=1579.202 | | E(DIHE)=977.884 E(IMPR)=169.072 E(VDW )=700.963 E(ELEC)=-13883.446 | | E(HARM)=0.000 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=49.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.408 E(kin)=6423.896 temperature=500.139 | | Etotal =-8481.303 grad(E)=34.885 E(BOND)=2003.827 E(ANGL)=1569.688 | | E(DIHE)=973.128 E(IMPR)=159.069 E(VDW )=701.999 E(ELEC)=-13934.262 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=40.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.801 E(kin)=33.163 temperature=2.582 | | Etotal =39.151 grad(E)=0.234 E(BOND)=34.863 E(ANGL)=22.841 | | E(DIHE)=7.774 E(IMPR)=5.857 E(VDW )=46.221 E(ELEC)=41.221 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=9.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1693.988 E(kin)=6430.340 temperature=500.641 | | Etotal =-8124.328 grad(E)=35.295 E(BOND)=2052.153 E(ANGL)=1581.768 | | E(DIHE)=1027.033 E(IMPR)=148.490 E(VDW )=776.560 E(ELEC)=-13759.681 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=44.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=382.016 E(kin)=46.107 temperature=3.590 | | Etotal =380.711 grad(E)=0.609 E(BOND)=71.199 E(ANGL)=48.635 | | E(DIHE)=67.256 E(IMPR)=10.535 E(VDW )=78.159 E(ELEC)=247.830 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=8.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 447180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1995.294 E(kin)=6374.640 temperature=496.305 | | Etotal =-8369.934 grad(E)=35.171 E(BOND)=1993.047 E(ANGL)=1609.542 | | E(DIHE)=962.972 E(IMPR)=148.281 E(VDW )=652.248 E(ELEC)=-13785.477 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=46.943 | | 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)=-2029.113 E(kin)=6415.364 temperature=499.475 | | Etotal =-8444.477 grad(E)=34.906 E(BOND)=2000.017 E(ANGL)=1564.976 | | E(DIHE)=968.258 E(IMPR)=137.671 E(VDW )=699.942 E(ELEC)=-13866.032 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=47.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.672 E(kin)=31.572 temperature=2.458 | | Etotal =37.270 grad(E)=0.288 E(BOND)=38.043 E(ANGL)=22.785 | | E(DIHE)=4.077 E(IMPR)=11.774 E(VDW )=42.469 E(ELEC)=45.975 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1713.701 E(kin)=6429.459 temperature=500.573 | | Etotal =-8143.160 grad(E)=35.272 E(BOND)=2049.087 E(ANGL)=1580.780 | | E(DIHE)=1023.576 E(IMPR)=147.854 E(VDW )=772.053 E(ELEC)=-13765.937 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=44.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=378.925 E(kin)=45.518 temperature=3.544 | | Etotal =377.056 grad(E)=0.602 E(BOND)=70.758 E(ANGL)=47.669 | | E(DIHE)=66.705 E(IMPR)=10.913 E(VDW )=78.616 E(ELEC)=241.986 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 451966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2008.144 E(kin)=6404.910 temperature=498.661 | | Etotal =-8413.054 grad(E)=35.269 E(BOND)=1995.750 E(ANGL)=1587.075 | | E(DIHE)=972.852 E(IMPR)=147.307 E(VDW )=634.348 E(ELEC)=-13800.248 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=44.199 | | 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)=-1987.919 E(kin)=6425.061 temperature=500.230 | | Etotal =-8412.980 grad(E)=34.959 E(BOND)=2001.827 E(ANGL)=1557.066 | | E(DIHE)=967.377 E(IMPR)=150.499 E(VDW )=694.724 E(ELEC)=-13836.831 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=47.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.744 E(kin)=30.982 temperature=2.412 | | Etotal =32.777 grad(E)=0.244 E(BOND)=33.325 E(ANGL)=20.509 | | E(DIHE)=5.994 E(IMPR)=4.595 E(VDW )=25.253 E(ELEC)=37.233 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1728.935 E(kin)=6429.215 temperature=500.554 | | Etotal =-8158.150 grad(E)=35.255 E(BOND)=2046.461 E(ANGL)=1579.463 | | E(DIHE)=1020.454 E(IMPR)=148.001 E(VDW )=767.757 E(ELEC)=-13769.876 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=44.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=373.574 E(kin)=44.845 temperature=3.491 | | Etotal =371.688 grad(E)=0.592 E(BOND)=70.053 E(ANGL)=46.893 | | E(DIHE)=66.106 E(IMPR)=10.678 E(VDW )=78.653 E(ELEC)=235.891 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=8.505 | | 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 455297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1849.347 E(kin)=6345.813 temperature=494.060 | | Etotal =-8195.160 grad(E)=35.717 E(BOND)=2000.534 E(ANGL)=1621.152 | | E(DIHE)=1005.389 E(IMPR)=132.903 E(VDW )=597.330 E(ELEC)=-13604.262 | | E(HARM)=0.000 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=44.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1935.313 E(kin)=6401.222 temperature=498.374 | | Etotal =-8336.534 grad(E)=35.072 E(BOND)=2005.428 E(ANGL)=1575.143 | | E(DIHE)=982.179 E(IMPR)=142.448 E(VDW )=613.748 E(ELEC)=-13703.145 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.973 E(kin)=34.707 temperature=2.702 | | Etotal =64.606 grad(E)=0.212 E(BOND)=30.741 E(ANGL)=22.256 | | E(DIHE)=9.349 E(IMPR)=5.368 E(VDW )=19.384 E(ELEC)=57.594 | | E(HARM)=0.000 E(CDIH)=2.169 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 950 steps ----------------------------- | E(kin)+E(total)=-1739.797 E(kin)=6427.741 temperature=500.439 | | Etotal =-8167.539 grad(E)=35.245 E(BOND)=2044.301 E(ANGL)=1579.235 | | E(DIHE)=1018.439 E(IMPR)=147.709 E(VDW )=759.651 E(ELEC)=-13766.364 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=44.712 | | 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 950 steps ----------------------- | E(kin)+E(total)=366.736 E(kin)=44.808 temperature=3.489 | | Etotal =364.263 grad(E)=0.580 E(BOND)=69.158 E(ANGL)=45.937 | | E(DIHE)=64.944 E(IMPR)=10.539 E(VDW )=84.043 E(ELEC)=230.462 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1920.977 E(kin)=6489.350 temperature=505.235 | | Etotal =-8410.326 grad(E)=35.048 E(BOND)=1927.093 E(ANGL)=1549.217 | | E(DIHE)=949.298 E(IMPR)=150.919 E(VDW )=561.811 E(ELEC)=-13603.890 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=48.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.539 E(kin)=6434.002 temperature=500.926 | | Etotal =-8298.541 grad(E)=35.187 E(BOND)=2011.229 E(ANGL)=1558.696 | | E(DIHE)=982.700 E(IMPR)=144.684 E(VDW )=564.623 E(ELEC)=-13610.012 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=45.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.675 E(kin)=38.644 temperature=3.009 | | Etotal =52.904 grad(E)=0.338 E(BOND)=44.458 E(ANGL)=18.945 | | E(DIHE)=15.460 E(IMPR)=4.073 E(VDW )=32.406 E(ELEC)=43.788 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1746.034 E(kin)=6428.054 temperature=500.463 | | Etotal =-8174.089 grad(E)=35.242 E(BOND)=2042.648 E(ANGL)=1578.208 | | E(DIHE)=1016.652 E(IMPR)=147.557 E(VDW )=749.900 E(ELEC)=-13758.546 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=44.729 | | 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 1000 steps ----------------------- | E(kin)+E(total)=358.536 E(kin)=44.541 temperature=3.468 | | Etotal =356.382 grad(E)=0.571 E(BOND)=68.516 E(ANGL)=45.196 | | E(DIHE)=63.870 E(IMPR)=10.333 E(VDW )=92.570 E(ELEC)=227.407 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=8.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1998.422 E(kin)=6399.941 temperature=498.274 | | Etotal =-8398.363 grad(E)=35.208 E(BOND)=1998.526 E(ANGL)=1564.146 | | E(DIHE)=967.710 E(IMPR)=137.205 E(VDW )=621.174 E(ELEC)=-13734.570 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=40.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.722 E(kin)=6429.284 temperature=500.559 | | Etotal =-8429.005 grad(E)=35.023 E(BOND)=1997.031 E(ANGL)=1542.000 | | E(DIHE)=952.252 E(IMPR)=140.851 E(VDW )=598.528 E(ELEC)=-13717.335 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=52.628 | | 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)=35.920 E(kin)=35.979 temperature=2.801 | | Etotal =43.849 grad(E)=0.235 E(BOND)=41.863 E(ANGL)=27.654 | | E(DIHE)=5.131 E(IMPR)=4.464 E(VDW )=29.632 E(ELEC)=41.386 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=12.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1758.115 E(kin)=6428.113 temperature=500.468 | | Etotal =-8186.228 grad(E)=35.232 E(BOND)=2040.476 E(ANGL)=1576.484 | | E(DIHE)=1013.586 E(IMPR)=147.238 E(VDW )=742.691 E(ELEC)=-13756.584 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=45.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=354.128 E(kin)=44.171 temperature=3.439 | | Etotal =352.135 grad(E)=0.561 E(BOND)=68.182 E(ANGL)=45.181 | | E(DIHE)=63.832 E(IMPR)=10.232 E(VDW )=96.136 E(ELEC)=222.284 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=8.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2065.964 E(kin)=6375.385 temperature=496.363 | | Etotal =-8441.350 grad(E)=35.027 E(BOND)=2015.144 E(ANGL)=1550.106 | | E(DIHE)=991.681 E(IMPR)=138.929 E(VDW )=653.533 E(ELEC)=-13846.696 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=47.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2020.546 E(kin)=6430.144 temperature=500.626 | | Etotal =-8450.690 grad(E)=34.944 E(BOND)=1997.768 E(ANGL)=1583.788 | | E(DIHE)=972.573 E(IMPR)=144.415 E(VDW )=629.242 E(ELEC)=-13830.586 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=47.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.874 E(kin)=26.782 temperature=2.085 | | Etotal =44.072 grad(E)=0.200 E(BOND)=42.605 E(ANGL)=27.156 | | E(DIHE)=9.557 E(IMPR)=8.583 E(VDW )=23.589 E(ELEC)=49.300 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1770.043 E(kin)=6428.205 temperature=500.475 | | Etotal =-8198.249 grad(E)=35.219 E(BOND)=2038.534 E(ANGL)=1576.816 | | E(DIHE)=1011.721 E(IMPR)=147.110 E(VDW )=737.535 E(ELEC)=-13759.947 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=45.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=350.357 E(kin)=43.534 temperature=3.389 | | Etotal =348.548 grad(E)=0.553 E(BOND)=67.816 E(ANGL)=44.546 | | E(DIHE)=62.980 E(IMPR)=10.179 E(VDW )=96.983 E(ELEC)=217.973 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=8.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2080.075 E(kin)=6411.600 temperature=499.182 | | Etotal =-8491.675 grad(E)=34.345 E(BOND)=1971.459 E(ANGL)=1535.702 | | E(DIHE)=965.597 E(IMPR)=127.678 E(VDW )=607.800 E(ELEC)=-13768.290 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=55.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.866 E(kin)=6423.421 temperature=500.102 | | Etotal =-8481.287 grad(E)=34.763 E(BOND)=1986.899 E(ANGL)=1568.993 | | E(DIHE)=980.966 E(IMPR)=137.568 E(VDW )=624.970 E(ELEC)=-13833.470 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=48.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.534 E(kin)=32.131 temperature=2.502 | | Etotal =34.069 grad(E)=0.236 E(BOND)=39.981 E(ANGL)=17.905 | | E(DIHE)=12.407 E(IMPR)=6.276 E(VDW )=14.168 E(ELEC)=43.319 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=5.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1782.557 E(kin)=6427.997 temperature=500.459 | | Etotal =-8210.555 grad(E)=35.199 E(BOND)=2036.289 E(ANGL)=1576.476 | | E(DIHE)=1010.384 E(IMPR)=146.695 E(VDW )=732.640 E(ELEC)=-13763.144 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=45.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=347.662 E(kin)=43.112 temperature=3.357 | | Etotal =345.811 grad(E)=0.551 E(BOND)=67.672 E(ANGL)=43.756 | | E(DIHE)=61.968 E(IMPR)=10.228 E(VDW )=97.635 E(ELEC)=213.899 | | E(HARM)=0.000 E(CDIH)=2.479 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 463231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2160.815 E(kin)=6468.472 temperature=503.610 | | Etotal =-8629.287 grad(E)=34.572 E(BOND)=2039.885 E(ANGL)=1512.190 | | E(DIHE)=948.466 E(IMPR)=145.267 E(VDW )=659.790 E(ELEC)=-13986.431 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=49.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.394 E(kin)=6434.391 temperature=500.957 | | Etotal =-8591.785 grad(E)=34.670 E(BOND)=1984.586 E(ANGL)=1565.233 | | E(DIHE)=954.212 E(IMPR)=135.913 E(VDW )=593.423 E(ELEC)=-13875.668 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=45.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.785 E(kin)=45.708 temperature=3.559 | | Etotal =65.454 grad(E)=0.177 E(BOND)=36.088 E(ANGL)=24.356 | | E(DIHE)=5.294 E(IMPR)=5.227 E(VDW )=23.280 E(ELEC)=47.653 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1798.176 E(kin)=6428.264 temperature=500.480 | | Etotal =-8226.439 grad(E)=35.177 E(BOND)=2034.135 E(ANGL)=1576.007 | | E(DIHE)=1008.044 E(IMPR)=146.246 E(VDW )=726.840 E(ELEC)=-13767.833 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=45.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=348.707 E(kin)=43.242 temperature=3.367 | | Etotal =347.253 grad(E)=0.551 E(BOND)=67.451 E(ANGL)=43.181 | | E(DIHE)=61.702 E(IMPR)=10.297 E(VDW )=99.658 E(ELEC)=210.824 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=8.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2097.597 E(kin)=6392.978 temperature=497.732 | | Etotal =-8490.575 grad(E)=34.792 E(BOND)=1999.023 E(ANGL)=1556.654 | | E(DIHE)=996.328 E(IMPR)=138.170 E(VDW )=605.433 E(ELEC)=-13824.759 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=36.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.969 E(kin)=6412.139 temperature=499.224 | | Etotal =-8565.107 grad(E)=34.733 E(BOND)=1985.213 E(ANGL)=1554.909 | | E(DIHE)=970.710 E(IMPR)=145.102 E(VDW )=638.545 E(ELEC)=-13914.162 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=49.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.727 E(kin)=30.294 temperature=2.359 | | Etotal =51.122 grad(E)=0.198 E(BOND)=31.039 E(ANGL)=26.587 | | E(DIHE)=10.419 E(IMPR)=3.604 E(VDW )=28.045 E(ELEC)=63.985 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=8.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1812.367 E(kin)=6427.619 temperature=500.429 | | Etotal =-8239.986 grad(E)=35.159 E(BOND)=2032.178 E(ANGL)=1575.164 | | E(DIHE)=1006.550 E(IMPR)=146.200 E(VDW )=723.308 E(ELEC)=-13773.686 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=45.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=348.746 E(kin)=42.916 temperature=3.341 | | Etotal =346.800 grad(E)=0.548 E(BOND)=67.068 E(ANGL)=42.841 | | E(DIHE)=60.932 E(IMPR)=10.118 E(VDW )=99.325 E(ELEC)=208.938 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1987.441 E(kin)=6451.721 temperature=502.306 | | Etotal =-8439.162 grad(E)=34.479 E(BOND)=1980.609 E(ANGL)=1580.400 | | E(DIHE)=970.412 E(IMPR)=140.553 E(VDW )=540.095 E(ELEC)=-13710.164 | | E(HARM)=0.000 E(CDIH)=13.058 E(NCS )=0.000 E(NOE )=45.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2064.633 E(kin)=6409.041 temperature=498.983 | | Etotal =-8473.674 grad(E)=34.855 E(BOND)=1988.781 E(ANGL)=1549.195 | | E(DIHE)=983.462 E(IMPR)=140.715 E(VDW )=510.452 E(ELEC)=-13693.475 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=40.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.691 E(kin)=31.566 temperature=2.458 | | Etotal =47.422 grad(E)=0.209 E(BOND)=27.879 E(ANGL)=36.445 | | E(DIHE)=8.718 E(IMPR)=6.309 E(VDW )=53.638 E(ELEC)=62.707 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1822.070 E(kin)=6426.904 temperature=500.374 | | Etotal =-8248.974 grad(E)=35.147 E(BOND)=2030.509 E(ANGL)=1574.165 | | E(DIHE)=1005.662 E(IMPR)=145.989 E(VDW )=715.121 E(ELEC)=-13770.601 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=45.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=345.434 E(kin)=42.685 temperature=3.323 | | Etotal =343.148 grad(E)=0.542 E(BOND)=66.518 E(ANGL)=42.904 | | E(DIHE)=59.938 E(IMPR)=10.053 E(VDW )=106.170 E(ELEC)=205.828 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1889.314 E(kin)=6500.611 temperature=506.112 | | Etotal =-8389.925 grad(E)=34.852 E(BOND)=2028.176 E(ANGL)=1562.464 | | E(DIHE)=979.334 E(IMPR)=131.151 E(VDW )=514.428 E(ELEC)=-13645.494 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=35.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.317 E(kin)=6412.563 temperature=499.257 | | Etotal =-8332.880 grad(E)=34.979 E(BOND)=2008.986 E(ANGL)=1561.911 | | E(DIHE)=980.178 E(IMPR)=142.604 E(VDW )=536.306 E(ELEC)=-13610.277 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=40.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.499 E(kin)=41.280 temperature=3.214 | | Etotal =45.665 grad(E)=0.213 E(BOND)=30.376 E(ANGL)=30.793 | | E(DIHE)=4.619 E(IMPR)=5.175 E(VDW )=26.191 E(ELEC)=33.541 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1825.709 E(kin)=6426.373 temperature=500.332 | | Etotal =-8252.082 grad(E)=35.141 E(BOND)=2029.712 E(ANGL)=1573.711 | | E(DIHE)=1004.718 E(IMPR)=145.864 E(VDW )=708.498 E(ELEC)=-13764.663 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=45.151 | | 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 1350 steps ----------------------- | E(kin)+E(total)=339.549 E(kin)=42.720 temperature=3.326 | | Etotal =337.220 grad(E)=0.535 E(BOND)=65.662 E(ANGL)=42.580 | | E(DIHE)=59.021 E(IMPR)=9.936 E(VDW )=109.638 E(ELEC)=204.339 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1985.311 E(kin)=6425.959 temperature=500.300 | | Etotal =-8411.270 grad(E)=34.925 E(BOND)=2034.356 E(ANGL)=1513.350 | | E(DIHE)=959.434 E(IMPR)=144.701 E(VDW )=630.175 E(ELEC)=-13759.568 | | E(HARM)=0.000 E(CDIH)=11.686 E(NCS )=0.000 E(NOE )=54.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1973.480 E(kin)=6432.651 temperature=500.821 | | Etotal =-8406.131 grad(E)=34.905 E(BOND)=2004.734 E(ANGL)=1546.809 | | E(DIHE)=971.752 E(IMPR)=141.875 E(VDW )=539.769 E(ELEC)=-13661.391 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=44.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.165 E(kin)=41.609 temperature=3.240 | | Etotal =38.450 grad(E)=0.206 E(BOND)=34.975 E(ANGL)=42.804 | | E(DIHE)=9.483 E(IMPR)=8.722 E(VDW )=59.799 E(ELEC)=71.212 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=5.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1830.986 E(kin)=6426.597 temperature=500.350 | | Etotal =-8257.583 grad(E)=35.133 E(BOND)=2028.820 E(ANGL)=1572.750 | | E(DIHE)=1003.541 E(IMPR)=145.721 E(VDW )=702.472 E(ELEC)=-13760.975 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=45.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=334.596 E(kin)=42.697 temperature=3.324 | | Etotal =332.455 grad(E)=0.528 E(BOND)=64.982 E(ANGL)=42.880 | | E(DIHE)=58.307 E(IMPR)=9.923 E(VDW )=112.691 E(ELEC)=202.019 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=8.364 | | 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 463832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2221.384 E(kin)=6411.825 temperature=499.200 | | Etotal =-8633.209 grad(E)=34.386 E(BOND)=1973.378 E(ANGL)=1561.388 | | E(DIHE)=999.085 E(IMPR)=144.006 E(VDW )=639.441 E(ELEC)=-14012.968 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=57.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2135.511 E(kin)=6450.406 temperature=502.203 | | Etotal =-8585.917 grad(E)=34.631 E(BOND)=1989.998 E(ANGL)=1530.699 | | E(DIHE)=978.675 E(IMPR)=138.564 E(VDW )=665.412 E(ELEC)=-13938.961 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=43.534 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.056 E(kin)=28.912 temperature=2.251 | | Etotal =63.079 grad(E)=0.229 E(BOND)=33.432 E(ANGL)=30.165 | | E(DIHE)=8.502 E(IMPR)=5.085 E(VDW )=24.333 E(ELEC)=68.345 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=9.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1841.487 E(kin)=6427.418 temperature=500.414 | | Etotal =-8268.905 grad(E)=35.115 E(BOND)=2027.481 E(ANGL)=1571.300 | | E(DIHE)=1002.684 E(IMPR)=145.474 E(VDW )=701.194 E(ELEC)=-13767.112 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=45.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=333.714 E(kin)=42.519 temperature=3.310 | | Etotal =332.327 grad(E)=0.529 E(BOND)=64.543 E(ANGL)=43.192 | | E(DIHE)=57.494 E(IMPR)=9.883 E(VDW )=111.030 E(ELEC)=201.544 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=8.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2148.943 E(kin)=6385.598 temperature=497.158 | | Etotal =-8534.541 grad(E)=34.390 E(BOND)=2044.241 E(ANGL)=1487.934 | | E(DIHE)=996.418 E(IMPR)=153.429 E(VDW )=656.608 E(ELEC)=-13929.677 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=47.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2229.136 E(kin)=6411.566 temperature=499.180 | | Etotal =-8640.702 grad(E)=34.566 E(BOND)=1981.875 E(ANGL)=1514.134 | | E(DIHE)=992.261 E(IMPR)=137.910 E(VDW )=624.553 E(ELEC)=-13943.937 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=48.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.178 E(kin)=42.664 temperature=3.322 | | Etotal =59.617 grad(E)=0.311 E(BOND)=39.152 E(ANGL)=34.128 | | E(DIHE)=7.568 E(IMPR)=8.340 E(VDW )=56.028 E(ELEC)=52.569 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=10.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1854.409 E(kin)=6426.890 temperature=500.373 | | Etotal =-8281.298 grad(E)=35.097 E(BOND)=2025.961 E(ANGL)=1569.395 | | E(DIHE)=1002.336 E(IMPR)=145.222 E(VDW )=698.640 E(ELEC)=-13773.006 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=45.172 | | E(COUP)=0.000 E(CARB)=0.000 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)=335.445 E(kin)=42.619 temperature=3.318 | | Etotal =333.666 grad(E)=0.532 E(BOND)=64.382 E(ANGL)=44.130 | | E(DIHE)=56.576 E(IMPR)=9.928 E(VDW )=110.501 E(ELEC)=200.912 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=8.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2104.482 E(kin)=6510.388 temperature=506.873 | | Etotal =-8614.871 grad(E)=34.034 E(BOND)=1947.911 E(ANGL)=1484.889 | | E(DIHE)=964.673 E(IMPR)=152.471 E(VDW )=563.528 E(ELEC)=-13775.855 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=42.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.438 E(kin)=6419.101 temperature=499.766 | | Etotal =-8545.540 grad(E)=34.707 E(BOND)=1991.438 E(ANGL)=1552.738 | | E(DIHE)=968.918 E(IMPR)=148.214 E(VDW )=602.261 E(ELEC)=-13860.018 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=45.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.392 E(kin)=38.612 temperature=3.006 | | Etotal =43.493 grad(E)=0.343 E(BOND)=28.543 E(ANGL)=32.091 | | E(DIHE)=11.094 E(IMPR)=5.360 E(VDW )=51.929 E(ELEC)=61.816 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=5.942 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1863.184 E(kin)=6426.639 temperature=500.353 | | Etotal =-8289.822 grad(E)=35.085 E(BOND)=2024.847 E(ANGL)=1568.857 | | E(DIHE)=1001.258 E(IMPR)=145.319 E(VDW )=695.531 E(ELEC)=-13775.813 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=45.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=333.491 E(kin)=42.518 temperature=3.310 | | Etotal =331.635 grad(E)=0.532 E(BOND)=63.834 E(ANGL)=43.892 | | E(DIHE)=56.003 E(IMPR)=9.829 E(VDW )=110.425 E(ELEC)=198.553 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2048.376 E(kin)=6469.423 temperature=503.684 | | Etotal =-8517.799 grad(E)=34.698 E(BOND)=1999.651 E(ANGL)=1517.387 | | E(DIHE)=968.754 E(IMPR)=153.746 E(VDW )=594.439 E(ELEC)=-13801.817 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=47.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2074.981 E(kin)=6416.081 temperature=499.531 | | Etotal =-8491.062 grad(E)=34.765 E(BOND)=1987.123 E(ANGL)=1554.037 | | E(DIHE)=966.301 E(IMPR)=148.036 E(VDW )=573.821 E(ELEC)=-13769.827 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=45.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.140 E(kin)=37.797 temperature=2.943 | | Etotal =44.087 grad(E)=0.399 E(BOND)=27.678 E(ANGL)=35.360 | | E(DIHE)=6.277 E(IMPR)=3.374 E(VDW )=14.035 E(ELEC)=22.228 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1869.803 E(kin)=6426.309 temperature=500.327 | | Etotal =-8296.111 grad(E)=35.075 E(BOND)=2023.668 E(ANGL)=1568.394 | | E(DIHE)=1000.166 E(IMPR)=145.404 E(VDW )=691.727 E(ELEC)=-13775.626 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=45.190 | | 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 1600 steps ----------------------- | E(kin)+E(total)=330.326 E(kin)=42.418 temperature=3.302 | | Etotal =328.378 grad(E)=0.531 E(BOND)=63.360 E(ANGL)=43.727 | | E(DIHE)=55.467 E(IMPR)=9.704 E(VDW )=110.757 E(ELEC)=195.468 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2153.531 E(kin)=6459.743 temperature=502.930 | | Etotal =-8613.274 grad(E)=34.502 E(BOND)=1960.029 E(ANGL)=1563.055 | | E(DIHE)=960.374 E(IMPR)=144.009 E(VDW )=542.168 E(ELEC)=-13826.364 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=41.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.769 E(kin)=6434.946 temperature=501.000 | | Etotal =-8545.714 grad(E)=34.674 E(BOND)=1981.361 E(ANGL)=1567.061 | | E(DIHE)=964.118 E(IMPR)=143.775 E(VDW )=608.560 E(ELEC)=-13858.646 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=44.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.882 E(kin)=30.643 temperature=2.386 | | Etotal =32.881 grad(E)=0.220 E(BOND)=26.176 E(ANGL)=31.842 | | E(DIHE)=4.086 E(IMPR)=5.259 E(VDW )=38.533 E(ELEC)=37.771 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1877.105 E(kin)=6426.570 temperature=500.348 | | Etotal =-8303.675 grad(E)=35.062 E(BOND)=2022.386 E(ANGL)=1568.354 | | E(DIHE)=999.073 E(IMPR)=145.354 E(VDW )=689.207 E(ELEC)=-13778.142 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=45.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=327.913 E(kin)=42.135 temperature=3.281 | | Etotal =326.233 grad(E)=0.529 E(BOND)=62.978 E(ANGL)=43.415 | | E(DIHE)=54.973 E(IMPR)=9.603 E(VDW )=110.198 E(ELEC)=193.121 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=8.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2080.817 E(kin)=6405.346 temperature=498.695 | | Etotal =-8486.163 grad(E)=34.655 E(BOND)=1913.569 E(ANGL)=1559.810 | | E(DIHE)=970.937 E(IMPR)=132.126 E(VDW )=459.447 E(ELEC)=-13580.439 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=54.066 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2123.473 E(kin)=6411.727 temperature=499.192 | | Etotal =-8535.201 grad(E)=34.676 E(BOND)=1969.572 E(ANGL)=1562.903 | | E(DIHE)=963.019 E(IMPR)=140.478 E(VDW )=536.842 E(ELEC)=-13756.924 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=44.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.993 E(kin)=31.655 temperature=2.465 | | Etotal =44.367 grad(E)=0.204 E(BOND)=31.367 E(ANGL)=39.063 | | E(DIHE)=7.520 E(IMPR)=11.027 E(VDW )=59.822 E(ELEC)=116.093 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=3.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1884.351 E(kin)=6426.134 temperature=500.314 | | Etotal =-8310.484 grad(E)=35.051 E(BOND)=2020.833 E(ANGL)=1568.193 | | E(DIHE)=998.013 E(IMPR)=145.211 E(VDW )=684.726 E(ELEC)=-13777.518 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=45.151 | | 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 1700 steps ----------------------- | E(kin)+E(total)=325.772 E(kin)=41.940 temperature=3.265 | | Etotal =323.861 grad(E)=0.526 E(BOND)=62.914 E(ANGL)=43.303 | | E(DIHE)=54.515 E(IMPR)=9.683 E(VDW )=112.047 E(ELEC)=191.332 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2137.109 E(kin)=6407.227 temperature=498.842 | | Etotal =-8544.336 grad(E)=34.353 E(BOND)=1949.120 E(ANGL)=1559.573 | | E(DIHE)=956.620 E(IMPR)=140.539 E(VDW )=527.427 E(ELEC)=-13720.734 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=38.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.428 E(kin)=6428.951 temperature=500.533 | | Etotal =-8562.379 grad(E)=34.635 E(BOND)=1975.610 E(ANGL)=1532.782 | | E(DIHE)=969.257 E(IMPR)=131.709 E(VDW )=491.531 E(ELEC)=-13712.459 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=45.507 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.274 E(kin)=49.180 temperature=3.829 | | Etotal =72.321 grad(E)=0.207 E(BOND)=36.496 E(ANGL)=28.193 | | E(DIHE)=6.560 E(IMPR)=5.912 E(VDW )=22.503 E(ELEC)=47.272 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=8.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1891.467 E(kin)=6426.214 temperature=500.320 | | Etotal =-8317.681 grad(E)=35.039 E(BOND)=2019.541 E(ANGL)=1567.182 | | E(DIHE)=997.191 E(IMPR)=144.825 E(VDW )=679.206 E(ELEC)=-13775.659 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=45.161 | | 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 1750 steps ----------------------- | E(kin)+E(total)=323.925 E(kin)=42.166 temperature=3.283 | | Etotal =322.179 grad(E)=0.524 E(BOND)=62.768 E(ANGL)=43.349 | | E(DIHE)=53.956 E(IMPR)=9.856 E(VDW )=115.092 E(ELEC)=189.059 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=8.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2121.919 E(kin)=6462.776 temperature=503.166 | | Etotal =-8584.694 grad(E)=34.476 E(BOND)=1925.959 E(ANGL)=1510.252 | | E(DIHE)=960.232 E(IMPR)=126.568 E(VDW )=525.422 E(ELEC)=-13691.137 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=51.992 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2106.526 E(kin)=6421.951 temperature=499.988 | | Etotal =-8528.477 grad(E)=34.679 E(BOND)=1982.715 E(ANGL)=1545.350 | | E(DIHE)=971.972 E(IMPR)=133.819 E(VDW )=559.517 E(ELEC)=-13769.913 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=44.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.226 E(kin)=46.409 temperature=3.613 | | Etotal =54.611 grad(E)=0.362 E(BOND)=33.322 E(ANGL)=27.368 | | E(DIHE)=7.410 E(IMPR)=4.660 E(VDW )=20.004 E(ELEC)=45.084 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=6.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1897.441 E(kin)=6426.096 temperature=500.311 | | Etotal =-8323.537 grad(E)=35.029 E(BOND)=2018.518 E(ANGL)=1566.575 | | E(DIHE)=996.491 E(IMPR)=144.519 E(VDW )=675.881 E(ELEC)=-13775.499 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=45.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=321.389 E(kin)=42.296 temperature=3.293 | | Etotal =319.686 grad(E)=0.524 E(BOND)=62.433 E(ANGL)=43.135 | | E(DIHE)=53.376 E(IMPR)=9.916 E(VDW )=115.223 E(ELEC)=186.569 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=8.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2037.266 E(kin)=6475.209 temperature=504.135 | | Etotal =-8512.476 grad(E)=34.786 E(BOND)=1927.354 E(ANGL)=1548.291 | | E(DIHE)=982.881 E(IMPR)=133.728 E(VDW )=507.891 E(ELEC)=-13658.999 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=44.311 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.462 E(kin)=6412.635 temperature=499.263 | | Etotal =-8526.097 grad(E)=34.575 E(BOND)=1970.134 E(ANGL)=1557.604 | | E(DIHE)=972.399 E(IMPR)=127.850 E(VDW )=562.261 E(ELEC)=-13766.387 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=46.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.739 E(kin)=39.161 temperature=3.049 | | Etotal =63.735 grad(E)=0.345 E(BOND)=34.785 E(ANGL)=37.598 | | E(DIHE)=4.059 E(IMPR)=4.290 E(VDW )=32.712 E(ELEC)=48.071 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=6.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1903.279 E(kin)=6425.732 temperature=500.282 | | Etotal =-8329.011 grad(E)=35.017 E(BOND)=2017.210 E(ANGL)=1566.333 | | E(DIHE)=995.840 E(IMPR)=144.069 E(VDW )=672.810 E(ELEC)=-13775.253 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=45.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=319.038 E(kin)=42.271 temperature=3.291 | | Etotal =317.215 grad(E)=0.525 E(BOND)=62.344 E(ANGL)=43.019 | | E(DIHE)=52.799 E(IMPR)=10.172 E(VDW )=115.264 E(ELEC)=184.206 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2129.618 E(kin)=6411.502 temperature=499.175 | | Etotal =-8541.120 grad(E)=34.637 E(BOND)=1913.541 E(ANGL)=1547.580 | | E(DIHE)=961.567 E(IMPR)=124.920 E(VDW )=485.753 E(ELEC)=-13638.692 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=58.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2112.590 E(kin)=6432.170 temperature=500.784 | | Etotal =-8544.760 grad(E)=34.566 E(BOND)=1957.936 E(ANGL)=1549.179 | | E(DIHE)=966.373 E(IMPR)=136.321 E(VDW )=493.400 E(ELEC)=-13697.522 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=45.104 | | 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)=29.281 E(kin)=43.266 temperature=3.369 | | Etotal =46.347 grad(E)=0.392 E(BOND)=32.794 E(ANGL)=39.348 | | E(DIHE)=12.808 E(IMPR)=4.805 E(VDW )=11.984 E(ELEC)=39.714 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=5.993 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1908.788 E(kin)=6425.901 temperature=500.296 | | Etotal =-8334.689 grad(E)=35.005 E(BOND)=2015.650 E(ANGL)=1565.881 | | E(DIHE)=995.064 E(IMPR)=143.865 E(VDW )=668.089 E(ELEC)=-13773.207 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=45.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=316.626 E(kin)=42.310 temperature=3.294 | | Etotal =315.003 grad(E)=0.527 E(BOND)=62.473 E(ANGL)=43.014 | | E(DIHE)=52.354 E(IMPR)=10.144 E(VDW )=117.323 E(ELEC)=182.305 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2013.883 E(kin)=6386.427 temperature=497.222 | | Etotal =-8400.310 grad(E)=35.268 E(BOND)=1958.873 E(ANGL)=1591.669 | | E(DIHE)=970.293 E(IMPR)=140.958 E(VDW )=621.937 E(ELEC)=-13721.017 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=35.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2088.478 E(kin)=6409.111 temperature=498.988 | | Etotal =-8497.590 grad(E)=34.581 E(BOND)=1964.330 E(ANGL)=1565.676 | | E(DIHE)=961.300 E(IMPR)=132.339 E(VDW )=547.649 E(ELEC)=-13722.454 | | E(HARM)=0.000 E(CDIH)=4.741 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.853 E(kin)=43.557 temperature=3.391 | | Etotal =58.788 grad(E)=0.426 E(BOND)=31.811 E(ANGL)=39.561 | | E(DIHE)=6.184 E(IMPR)=6.457 E(VDW )=31.599 E(ELEC)=26.738 | | E(HARM)=0.000 E(CDIH)=2.264 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 1950 steps ----------------------------- | E(kin)+E(total)=-1913.395 E(kin)=6425.471 temperature=500.262 | | Etotal =-8338.866 grad(E)=34.994 E(BOND)=2014.334 E(ANGL)=1565.876 | | E(DIHE)=994.199 E(IMPR)=143.569 E(VDW )=665.001 E(ELEC)=-13771.906 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=45.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=313.878 E(kin)=42.425 temperature=3.303 | | Etotal =312.144 grad(E)=0.529 E(BOND)=62.406 E(ANGL)=42.929 | | E(DIHE)=51.963 E(IMPR)=10.229 E(VDW )=117.473 E(ELEC)=180.182 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=8.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2152.136 E(kin)=6346.216 temperature=494.092 | | Etotal =-8498.352 grad(E)=35.436 E(BOND)=2001.180 E(ANGL)=1604.260 | | E(DIHE)=974.848 E(IMPR)=139.899 E(VDW )=540.078 E(ELEC)=-13817.265 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=50.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2075.393 E(kin)=6438.998 temperature=501.315 | | Etotal =-8514.391 grad(E)=34.575 E(BOND)=1972.690 E(ANGL)=1539.698 | | E(DIHE)=971.735 E(IMPR)=136.717 E(VDW )=570.074 E(ELEC)=-13754.396 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=45.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.159 E(kin)=50.871 temperature=3.961 | | Etotal =80.594 grad(E)=0.463 E(BOND)=36.136 E(ANGL)=40.835 | | E(DIHE)=6.388 E(IMPR)=5.153 E(VDW )=39.054 E(ELEC)=27.120 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=6.350 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1917.445 E(kin)=6425.809 temperature=500.288 | | Etotal =-8343.254 grad(E)=34.984 E(BOND)=2013.293 E(ANGL)=1565.222 | | E(DIHE)=993.637 E(IMPR)=143.398 E(VDW )=662.628 E(ELEC)=-13771.468 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=45.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=311.105 E(kin)=42.709 temperature=3.325 | | Etotal =309.696 grad(E)=0.531 E(BOND)=62.226 E(ANGL)=43.072 | | E(DIHE)=51.439 E(IMPR)=10.190 E(VDW )=117.101 E(ELEC)=177.988 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=7.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4309 SELRPN: 0 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00171 0.00059 0.00814 ang. mom. [amu A/ps] : -54078.22712 234662.33761 -9645.07029 kin. ener. [Kcal/mol] : 0.01788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 468333 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)=-1369.318 E(kin)=6413.685 temperature=499.345 | | Etotal =-7783.004 grad(E)=35.103 E(BOND)=1974.626 E(ANGL)=1640.304 | | E(DIHE)=1624.747 E(IMPR)=195.859 E(VDW )=540.078 E(ELEC)=-13817.265 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=50.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1519.047 E(kin)=6434.024 temperature=500.928 | | Etotal =-7953.072 grad(E)=34.988 E(BOND)=2013.936 E(ANGL)=1531.600 | | E(DIHE)=1533.252 E(IMPR)=168.796 E(VDW )=560.662 E(ELEC)=-13816.047 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=48.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.525 E(kin)=6441.053 temperature=501.475 | | Etotal =-7902.579 grad(E)=35.171 E(BOND)=1986.108 E(ANGL)=1578.596 | | E(DIHE)=1553.811 E(IMPR)=174.493 E(VDW )=587.410 E(ELEC)=-13842.185 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=55.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.055 E(kin)=47.232 temperature=3.677 | | Etotal =57.487 grad(E)=0.260 E(BOND)=38.227 E(ANGL)=30.729 | | E(DIHE)=24.660 E(IMPR)=6.933 E(VDW )=22.793 E(ELEC)=35.116 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=5.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1531.390 E(kin)=6423.526 temperature=500.111 | | Etotal =-7954.915 grad(E)=35.000 E(BOND)=1972.492 E(ANGL)=1547.265 | | E(DIHE)=1520.787 E(IMPR)=177.582 E(VDW )=523.631 E(ELEC)=-13753.147 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=49.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1509.841 E(kin)=6424.095 temperature=500.155 | | Etotal =-7933.937 grad(E)=35.104 E(BOND)=1978.864 E(ANGL)=1579.167 | | E(DIHE)=1527.857 E(IMPR)=165.325 E(VDW )=540.853 E(ELEC)=-13785.321 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=54.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.754 E(kin)=48.904 temperature=3.807 | | Etotal =57.043 grad(E)=0.507 E(BOND)=34.056 E(ANGL)=32.554 | | E(DIHE)=11.689 E(IMPR)=7.320 E(VDW )=37.632 E(ELEC)=28.101 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1485.683 E(kin)=6432.574 temperature=500.815 | | Etotal =-7918.258 grad(E)=35.137 E(BOND)=1982.486 E(ANGL)=1578.882 | | E(DIHE)=1540.834 E(IMPR)=169.909 E(VDW )=564.132 E(ELEC)=-13813.753 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=54.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=45.784 E(kin)=48.817 temperature=3.801 | | Etotal =59.373 grad(E)=0.404 E(BOND)=36.382 E(ANGL)=31.656 | | E(DIHE)=23.254 E(IMPR)=8.476 E(VDW )=38.855 E(ELEC)=42.659 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=5.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1520.727 E(kin)=6418.539 temperature=499.722 | | Etotal =-7939.266 grad(E)=34.546 E(BOND)=1983.834 E(ANGL)=1531.337 | | E(DIHE)=1499.564 E(IMPR)=156.788 E(VDW )=510.142 E(ELEC)=-13671.513 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=46.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1500.381 E(kin)=6419.521 temperature=499.799 | | Etotal =-7919.902 grad(E)=35.080 E(BOND)=1971.003 E(ANGL)=1562.268 | | E(DIHE)=1510.058 E(IMPR)=167.284 E(VDW )=519.963 E(ELEC)=-13697.108 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=42.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.343 E(kin)=44.341 temperature=3.452 | | Etotal =49.622 grad(E)=0.451 E(BOND)=28.232 E(ANGL)=38.822 | | E(DIHE)=13.925 E(IMPR)=7.624 E(VDW )=15.101 E(ELEC)=49.755 | | E(HARM)=0.000 E(CDIH)=1.991 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1490.583 E(kin)=6428.223 temperature=500.476 | | Etotal =-7918.806 grad(E)=35.118 E(BOND)=1978.658 E(ANGL)=1573.344 | | E(DIHE)=1530.575 E(IMPR)=169.034 E(VDW )=549.409 E(ELEC)=-13774.872 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=50.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=40.337 E(kin)=47.770 temperature=3.719 | | Etotal =56.316 grad(E)=0.421 E(BOND)=34.314 E(ANGL)=35.097 | | E(DIHE)=25.211 E(IMPR)=8.294 E(VDW )=38.936 E(ELEC)=71.148 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1543.371 E(kin)=6474.707 temperature=504.095 | | Etotal =-8018.078 grad(E)=34.114 E(BOND)=1988.252 E(ANGL)=1461.544 | | E(DIHE)=1507.758 E(IMPR)=176.734 E(VDW )=464.326 E(ELEC)=-13670.374 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=47.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.409 E(kin)=6425.826 temperature=500.290 | | Etotal =-7928.235 grad(E)=35.041 E(BOND)=1971.174 E(ANGL)=1547.131 | | E(DIHE)=1523.059 E(IMPR)=161.482 E(VDW )=486.150 E(ELEC)=-13673.386 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=51.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.743 E(kin)=53.727 temperature=4.183 | | Etotal =62.283 grad(E)=0.594 E(BOND)=27.619 E(ANGL)=50.301 | | E(DIHE)=11.437 E(IMPR)=6.517 E(VDW )=19.356 E(ELEC)=22.908 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1493.539 E(kin)=6427.624 temperature=500.430 | | Etotal =-7921.163 grad(E)=35.099 E(BOND)=1976.787 E(ANGL)=1566.791 | | E(DIHE)=1528.696 E(IMPR)=167.146 E(VDW )=533.594 E(ELEC)=-13749.500 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=50.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=37.248 E(kin)=49.338 temperature=3.841 | | Etotal =58.009 grad(E)=0.472 E(BOND)=32.928 E(ANGL)=41.051 | | E(DIHE)=22.804 E(IMPR)=8.539 E(VDW )=44.508 E(ELEC)=76.543 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.01914 0.03730 -0.02962 ang. mom. [amu A/ps] :-134641.73586 310613.79904 89719.63767 kin. ener. [Kcal/mol] : 0.67845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-1846.527 E(kin)=6093.498 temperature=474.416 | | Etotal =-7940.025 grad(E)=33.759 E(BOND)=1959.933 E(ANGL)=1497.222 | | E(DIHE)=1507.758 E(IMPR)=247.428 E(VDW )=464.326 E(ELEC)=-13670.374 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=47.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2060.600 E(kin)=6142.008 temperature=478.193 | | Etotal =-8202.608 grad(E)=33.501 E(BOND)=1862.977 E(ANGL)=1479.629 | | E(DIHE)=1497.586 E(IMPR)=186.980 E(VDW )=489.591 E(ELEC)=-13785.181 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=61.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.273 E(kin)=6128.402 temperature=477.133 | | Etotal =-8116.675 grad(E)=33.924 E(BOND)=1895.465 E(ANGL)=1483.358 | | E(DIHE)=1515.391 E(IMPR)=197.239 E(VDW )=475.354 E(ELEC)=-13733.591 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=46.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.725 E(kin)=46.354 temperature=3.609 | | Etotal =69.691 grad(E)=0.470 E(BOND)=31.090 E(ANGL)=32.837 | | E(DIHE)=9.451 E(IMPR)=17.074 E(VDW )=10.457 E(ELEC)=37.343 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2109.479 E(kin)=6132.303 temperature=477.437 | | Etotal =-8241.782 grad(E)=33.928 E(BOND)=1916.923 E(ANGL)=1429.103 | | E(DIHE)=1505.581 E(IMPR)=191.202 E(VDW )=578.665 E(ELEC)=-13918.507 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=52.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.948 E(kin)=6108.212 temperature=475.562 | | Etotal =-8190.160 grad(E)=33.815 E(BOND)=1888.760 E(ANGL)=1469.268 | | E(DIHE)=1509.007 E(IMPR)=191.464 E(VDW )=556.508 E(ELEC)=-13859.887 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=50.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.112 E(kin)=44.304 temperature=3.449 | | Etotal =49.516 grad(E)=0.395 E(BOND)=29.500 E(ANGL)=30.921 | | E(DIHE)=7.248 E(IMPR)=6.974 E(VDW )=38.948 E(ELEC)=49.327 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2035.111 E(kin)=6118.307 temperature=476.347 | | Etotal =-8153.417 grad(E)=33.869 E(BOND)=1892.112 E(ANGL)=1476.313 | | E(DIHE)=1512.199 E(IMPR)=194.352 E(VDW )=515.931 E(ELEC)=-13796.739 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=48.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=70.280 E(kin)=46.451 temperature=3.616 | | Etotal =70.741 grad(E)=0.437 E(BOND)=30.490 E(ANGL)=32.662 | | E(DIHE)=9.006 E(IMPR)=13.357 E(VDW )=49.595 E(ELEC)=76.822 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=5.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2214.135 E(kin)=6077.409 temperature=473.163 | | Etotal =-8291.545 grad(E)=33.882 E(BOND)=1876.039 E(ANGL)=1465.522 | | E(DIHE)=1508.899 E(IMPR)=182.030 E(VDW )=571.967 E(ELEC)=-13946.730 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=45.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.552 E(kin)=6112.428 temperature=475.890 | | Etotal =-8307.980 grad(E)=33.634 E(BOND)=1872.647 E(ANGL)=1471.740 | | E(DIHE)=1505.921 E(IMPR)=190.639 E(VDW )=549.810 E(ELEC)=-13954.868 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=52.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.602 E(kin)=34.612 temperature=2.695 | | Etotal =40.914 grad(E)=0.223 E(BOND)=29.660 E(ANGL)=24.531 | | E(DIHE)=10.277 E(IMPR)=7.992 E(VDW )=20.679 E(ELEC)=22.007 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=6.681 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2088.591 E(kin)=6116.347 temperature=476.195 | | Etotal =-8204.938 grad(E)=33.791 E(BOND)=1885.624 E(ANGL)=1474.788 | | E(DIHE)=1510.106 E(IMPR)=193.114 E(VDW )=527.224 E(ELEC)=-13849.449 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=49.883 | | 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 150 steps ----------------------- | E(kin)+E(total)=97.388 E(kin)=42.959 temperature=3.345 | | Etotal =95.932 grad(E)=0.396 E(BOND)=31.579 E(ANGL)=30.273 | | E(DIHE)=9.902 E(IMPR)=11.971 E(VDW )=45.137 E(ELEC)=98.247 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=6.350 | | 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 472183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2283.291 E(kin)=6059.141 temperature=471.741 | | Etotal =-8342.431 grad(E)=34.247 E(BOND)=1927.139 E(ANGL)=1447.340 | | E(DIHE)=1515.600 E(IMPR)=188.374 E(VDW )=582.309 E(ELEC)=-14059.341 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=52.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.112 E(kin)=6110.444 temperature=475.735 | | Etotal =-8324.557 grad(E)=33.605 E(BOND)=1877.837 E(ANGL)=1465.818 | | E(DIHE)=1512.500 E(IMPR)=187.191 E(VDW )=600.323 E(ELEC)=-14022.337 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=50.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.947 E(kin)=36.563 temperature=2.847 | | Etotal =55.458 grad(E)=0.362 E(BOND)=27.851 E(ANGL)=28.753 | | E(DIHE)=9.400 E(IMPR)=4.091 E(VDW )=14.868 E(ELEC)=47.216 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2119.971 E(kin)=6114.871 temperature=476.080 | | Etotal =-8234.843 grad(E)=33.744 E(BOND)=1883.677 E(ANGL)=1472.546 | | E(DIHE)=1510.705 E(IMPR)=191.634 E(VDW )=545.499 E(ELEC)=-13892.671 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=50.015 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.763 E(kin)=41.531 temperature=3.233 | | Etotal =101.755 grad(E)=0.396 E(BOND)=30.874 E(ANGL)=30.151 | | E(DIHE)=9.833 E(IMPR)=10.874 E(VDW )=50.844 E(ELEC)=115.763 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=6.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00393 0.06963 -0.06121 ang. mom. [amu A/ps] :-132269.57520 -74464.93879 -68102.18652 kin. ener. [Kcal/mol] : 2.21701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-2594.999 E(kin)=5665.835 temperature=441.120 | | Etotal =-8260.835 grad(E)=33.918 E(BOND)=1899.558 E(ANGL)=1481.168 | | E(DIHE)=1515.600 E(IMPR)=263.724 E(VDW )=582.309 E(ELEC)=-14059.341 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=52.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2826.573 E(kin)=5794.138 temperature=451.109 | | Etotal =-8620.711 grad(E)=33.216 E(BOND)=1859.051 E(ANGL)=1374.860 | | E(DIHE)=1501.985 E(IMPR)=216.791 E(VDW )=564.492 E(ELEC)=-14195.421 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=49.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.755 E(kin)=5811.100 temperature=452.430 | | Etotal =-8508.855 grad(E)=33.253 E(BOND)=1848.651 E(ANGL)=1415.317 | | E(DIHE)=1517.334 E(IMPR)=221.306 E(VDW )=561.184 E(ELEC)=-14124.577 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=47.997 | | 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)=79.327 E(kin)=43.736 temperature=3.405 | | Etotal =90.707 grad(E)=0.297 E(BOND)=22.551 E(ANGL)=32.636 | | E(DIHE)=7.758 E(IMPR)=13.485 E(VDW )=24.215 E(ELEC)=38.335 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2848.297 E(kin)=5765.112 temperature=448.849 | | Etotal =-8613.409 grad(E)=32.886 E(BOND)=1797.266 E(ANGL)=1427.124 | | E(DIHE)=1514.792 E(IMPR)=202.659 E(VDW )=511.056 E(ELEC)=-14112.693 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2828.328 E(kin)=5780.672 temperature=450.061 | | Etotal =-8609.001 grad(E)=33.042 E(BOND)=1835.909 E(ANGL)=1412.122 | | E(DIHE)=1499.080 E(IMPR)=201.732 E(VDW )=545.784 E(ELEC)=-14161.532 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=53.589 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.107 E(kin)=36.999 temperature=2.881 | | Etotal =39.840 grad(E)=0.244 E(BOND)=27.014 E(ANGL)=20.180 | | E(DIHE)=9.890 E(IMPR)=9.153 E(VDW )=45.392 E(ELEC)=37.285 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2763.042 E(kin)=5795.886 temperature=451.245 | | Etotal =-8558.928 grad(E)=33.147 E(BOND)=1842.280 E(ANGL)=1413.719 | | E(DIHE)=1508.207 E(IMPR)=211.519 E(VDW )=553.484 E(ELEC)=-14143.054 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=50.793 | | 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 100 steps ----------------------- | E(kin)+E(total)=87.241 E(kin)=43.271 temperature=3.369 | | Etotal =86.109 grad(E)=0.291 E(BOND)=25.686 E(ANGL)=27.179 | | E(DIHE)=12.740 E(IMPR)=15.119 E(VDW )=37.185 E(ELEC)=42.087 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=7.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2958.361 E(kin)=5814.703 temperature=452.710 | | Etotal =-8773.064 grad(E)=32.547 E(BOND)=1805.620 E(ANGL)=1360.248 | | E(DIHE)=1491.036 E(IMPR)=189.121 E(VDW )=744.899 E(ELEC)=-14421.571 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=47.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.491 E(kin)=5794.837 temperature=451.163 | | Etotal =-8679.328 grad(E)=32.894 E(BOND)=1834.364 E(ANGL)=1408.429 | | E(DIHE)=1500.078 E(IMPR)=202.017 E(VDW )=641.580 E(ELEC)=-14321.172 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=50.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.932 E(kin)=35.919 temperature=2.797 | | Etotal =56.459 grad(E)=0.237 E(BOND)=26.848 E(ANGL)=24.961 | | E(DIHE)=10.816 E(IMPR)=4.528 E(VDW )=77.341 E(ELEC)=115.638 | | E(HARM)=0.000 E(CDIH)=2.273 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 150 steps ----------------------------- | E(kin)+E(total)=-2803.525 E(kin)=5795.537 temperature=451.218 | | Etotal =-8599.061 grad(E)=33.063 E(BOND)=1839.641 E(ANGL)=1411.956 | | E(DIHE)=1505.498 E(IMPR)=208.352 E(VDW )=582.849 E(ELEC)=-14202.427 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=50.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.251 E(kin)=40.970 temperature=3.190 | | Etotal =96.058 grad(E)=0.299 E(BOND)=26.345 E(ANGL)=26.578 | | E(DIHE)=12.723 E(IMPR)=13.390 E(VDW )=68.120 E(ELEC)=112.643 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2952.049 E(kin)=5839.596 temperature=454.648 | | Etotal =-8791.644 grad(E)=32.383 E(BOND)=1809.806 E(ANGL)=1389.825 | | E(DIHE)=1506.653 E(IMPR)=201.241 E(VDW )=714.144 E(ELEC)=-14464.847 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=47.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2923.783 E(kin)=5779.336 temperature=449.957 | | Etotal =-8703.118 grad(E)=32.863 E(BOND)=1830.080 E(ANGL)=1401.637 | | E(DIHE)=1501.113 E(IMPR)=211.464 E(VDW )=716.411 E(ELEC)=-14413.216 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=45.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.199 E(kin)=34.579 temperature=2.692 | | Etotal =38.086 grad(E)=0.235 E(BOND)=29.570 E(ANGL)=20.676 | | E(DIHE)=6.685 E(IMPR)=11.918 E(VDW )=16.470 E(ELEC)=24.905 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=9.359 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2833.589 E(kin)=5791.486 temperature=450.903 | | Etotal =-8625.075 grad(E)=33.013 E(BOND)=1837.251 E(ANGL)=1409.376 | | E(DIHE)=1504.401 E(IMPR)=209.130 E(VDW )=616.240 E(ELEC)=-14255.124 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=49.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.398 E(kin)=40.088 temperature=3.121 | | Etotal =96.505 grad(E)=0.298 E(BOND)=27.500 E(ANGL)=25.625 | | E(DIHE)=11.670 E(IMPR)=13.107 E(VDW )=83.023 E(ELEC)=134.173 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00538 0.00626 0.02643 ang. mom. [amu A/ps] :-387790.73891 310909.37225 114999.71029 kin. ener. [Kcal/mol] : 0.19741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-3271.006 E(kin)=5429.849 temperature=422.747 | | Etotal =-8700.856 grad(E)=32.124 E(BOND)=1784.572 E(ANGL)=1425.352 | | E(DIHE)=1506.653 E(IMPR)=281.737 E(VDW )=714.144 E(ELEC)=-14464.847 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=47.142 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3504.659 E(kin)=5510.766 temperature=429.047 | | Etotal =-9015.425 grad(E)=31.840 E(BOND)=1762.017 E(ANGL)=1318.716 | | E(DIHE)=1487.536 E(IMPR)=217.645 E(VDW )=707.365 E(ELEC)=-14552.216 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=39.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.450 E(kin)=5489.652 temperature=427.403 | | Etotal =-8884.102 grad(E)=31.965 E(BOND)=1774.302 E(ANGL)=1359.559 | | E(DIHE)=1497.756 E(IMPR)=242.654 E(VDW )=727.495 E(ELEC)=-14538.852 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=49.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.932 E(kin)=28.104 temperature=2.188 | | Etotal =73.378 grad(E)=0.163 E(BOND)=30.868 E(ANGL)=34.005 | | E(DIHE)=7.766 E(IMPR)=19.890 E(VDW )=12.601 E(ELEC)=35.560 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=8.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3626.172 E(kin)=5481.090 temperature=426.736 | | Etotal =-9107.262 grad(E)=31.593 E(BOND)=1691.430 E(ANGL)=1367.232 | | E(DIHE)=1490.016 E(IMPR)=223.506 E(VDW )=666.222 E(ELEC)=-14595.326 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=43.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3582.521 E(kin)=5472.795 temperature=426.090 | | Etotal =-9055.316 grad(E)=31.658 E(BOND)=1746.850 E(ANGL)=1319.270 | | E(DIHE)=1495.470 E(IMPR)=224.250 E(VDW )=662.256 E(ELEC)=-14557.173 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=50.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.624 E(kin)=26.420 temperature=2.057 | | Etotal =38.127 grad(E)=0.243 E(BOND)=25.623 E(ANGL)=23.782 | | E(DIHE)=8.472 E(IMPR)=7.071 E(VDW )=15.713 E(ELEC)=25.271 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=4.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3488.485 E(kin)=5481.224 temperature=426.747 | | Etotal =-8969.709 grad(E)=31.812 E(BOND)=1760.576 E(ANGL)=1339.414 | | E(DIHE)=1496.613 E(IMPR)=233.452 E(VDW )=694.876 E(ELEC)=-14548.012 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=50.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.371 E(kin)=28.548 temperature=2.223 | | Etotal =103.670 grad(E)=0.257 E(BOND)=31.513 E(ANGL)=35.592 | | E(DIHE)=8.207 E(IMPR)=17.535 E(VDW )=35.593 E(ELEC)=32.179 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3707.920 E(kin)=5484.370 temperature=426.992 | | Etotal =-9192.290 grad(E)=31.046 E(BOND)=1684.803 E(ANGL)=1298.004 | | E(DIHE)=1493.973 E(IMPR)=215.248 E(VDW )=605.700 E(ELEC)=-14542.173 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=48.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3694.789 E(kin)=5467.992 temperature=425.717 | | Etotal =-9162.781 grad(E)=31.525 E(BOND)=1737.148 E(ANGL)=1310.067 | | E(DIHE)=1490.674 E(IMPR)=222.812 E(VDW )=633.807 E(ELEC)=-14616.961 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=56.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.011 E(kin)=36.942 temperature=2.876 | | Etotal =40.544 grad(E)=0.239 E(BOND)=28.356 E(ANGL)=30.615 | | E(DIHE)=8.573 E(IMPR)=6.354 E(VDW )=33.191 E(ELEC)=41.732 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3557.253 E(kin)=5476.813 temperature=426.403 | | Etotal =-9034.066 grad(E)=31.716 E(BOND)=1752.767 E(ANGL)=1329.632 | | E(DIHE)=1494.633 E(IMPR)=229.905 E(VDW )=674.519 E(ELEC)=-14570.995 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=52.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.320 E(kin)=32.204 temperature=2.507 | | Etotal =126.478 grad(E)=0.285 E(BOND)=32.435 E(ANGL)=36.720 | | E(DIHE)=8.789 E(IMPR)=15.608 E(VDW )=45.172 E(ELEC)=48.242 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=8.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3642.869 E(kin)=5535.027 temperature=430.936 | | Etotal =-9177.896 grad(E)=31.549 E(BOND)=1751.138 E(ANGL)=1314.688 | | E(DIHE)=1511.967 E(IMPR)=222.708 E(VDW )=733.988 E(ELEC)=-14760.545 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=46.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.474 E(kin)=5453.250 temperature=424.569 | | Etotal =-9164.724 grad(E)=31.534 E(BOND)=1739.158 E(ANGL)=1322.580 | | E(DIHE)=1499.321 E(IMPR)=222.042 E(VDW )=689.054 E(ELEC)=-14693.282 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=53.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.757 E(kin)=43.352 temperature=3.375 | | Etotal =61.103 grad(E)=0.211 E(BOND)=27.613 E(ANGL)=29.130 | | E(DIHE)=4.483 E(IMPR)=6.914 E(VDW )=60.281 E(ELEC)=56.117 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=4.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3595.808 E(kin)=5470.922 temperature=425.945 | | Etotal =-9066.731 grad(E)=31.670 E(BOND)=1749.365 E(ANGL)=1327.869 | | E(DIHE)=1495.805 E(IMPR)=227.939 E(VDW )=678.153 E(ELEC)=-14601.567 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=52.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.244 E(kin)=36.767 temperature=2.863 | | Etotal =127.011 grad(E)=0.280 E(BOND)=31.849 E(ANGL)=35.110 | | E(DIHE)=8.190 E(IMPR)=14.362 E(VDW )=49.784 E(ELEC)=73.052 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.04234 0.06845 0.04022 ang. mom. [amu A/ps] : 86141.92178-142910.72570-158599.09394 kin. ener. [Kcal/mol] : 2.08428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-3905.230 E(kin)=5172.566 temperature=402.716 | | Etotal =-9077.796 grad(E)=31.370 E(BOND)=1727.757 E(ANGL)=1349.085 | | E(DIHE)=1511.967 E(IMPR)=311.792 E(VDW )=733.988 E(ELEC)=-14760.545 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=46.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4170.899 E(kin)=5186.037 temperature=403.765 | | Etotal =-9356.937 grad(E)=30.579 E(BOND)=1644.937 E(ANGL)=1280.870 | | E(DIHE)=1517.239 E(IMPR)=245.418 E(VDW )=661.337 E(ELEC)=-14771.208 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=59.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4095.567 E(kin)=5170.373 temperature=402.545 | | Etotal =-9265.939 grad(E)=30.778 E(BOND)=1692.206 E(ANGL)=1288.482 | | E(DIHE)=1507.568 E(IMPR)=263.745 E(VDW )=711.933 E(ELEC)=-14790.283 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=57.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.820 E(kin)=43.515 temperature=3.388 | | Etotal =59.104 grad(E)=0.229 E(BOND)=36.638 E(ANGL)=21.660 | | E(DIHE)=5.372 E(IMPR)=13.277 E(VDW )=19.963 E(ELEC)=28.161 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4363.524 E(kin)=5120.416 temperature=398.656 | | Etotal =-9483.940 grad(E)=30.669 E(BOND)=1642.264 E(ANGL)=1262.746 | | E(DIHE)=1513.349 E(IMPR)=240.747 E(VDW )=654.701 E(ELEC)=-14849.419 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=43.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4300.470 E(kin)=5160.818 temperature=401.801 | | Etotal =-9461.288 grad(E)=30.458 E(BOND)=1664.139 E(ANGL)=1245.112 | | E(DIHE)=1501.507 E(IMPR)=251.662 E(VDW )=641.584 E(ELEC)=-14828.312 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=59.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.622 E(kin)=45.646 temperature=3.554 | | Etotal =83.880 grad(E)=0.327 E(BOND)=36.169 E(ANGL)=27.934 | | E(DIHE)=7.009 E(IMPR)=7.329 E(VDW )=13.019 E(ELEC)=66.937 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=10.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4198.018 E(kin)=5165.595 temperature=402.173 | | Etotal =-9363.614 grad(E)=30.618 E(BOND)=1678.172 E(ANGL)=1266.797 | | E(DIHE)=1504.538 E(IMPR)=257.704 E(VDW )=676.758 E(ELEC)=-14809.298 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=58.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.655 E(kin)=44.849 temperature=3.492 | | Etotal =121.675 grad(E)=0.325 E(BOND)=39.016 E(ANGL)=33.090 | | E(DIHE)=6.941 E(IMPR)=12.308 E(VDW )=39.004 E(ELEC)=54.757 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=8.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4292.264 E(kin)=5156.154 temperature=401.438 | | Etotal =-9448.418 grad(E)=30.668 E(BOND)=1640.837 E(ANGL)=1261.708 | | E(DIHE)=1497.831 E(IMPR)=229.003 E(VDW )=844.896 E(ELEC)=-14976.690 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=53.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4333.222 E(kin)=5129.418 temperature=399.356 | | Etotal =-9462.639 grad(E)=30.417 E(BOND)=1667.785 E(ANGL)=1240.819 | | E(DIHE)=1505.878 E(IMPR)=236.818 E(VDW )=736.770 E(ELEC)=-14907.359 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=51.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.200 E(kin)=37.400 temperature=2.912 | | Etotal =40.456 grad(E)=0.361 E(BOND)=39.414 E(ANGL)=31.755 | | E(DIHE)=6.827 E(IMPR)=8.567 E(VDW )=46.757 E(ELEC)=35.226 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4243.086 E(kin)=5153.536 temperature=401.234 | | Etotal =-9396.622 grad(E)=30.551 E(BOND)=1674.710 E(ANGL)=1258.138 | | E(DIHE)=1504.985 E(IMPR)=250.742 E(VDW )=696.762 E(ELEC)=-14841.985 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=56.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.270 E(kin)=45.804 temperature=3.566 | | Etotal =112.226 grad(E)=0.350 E(BOND)=39.454 E(ANGL)=34.872 | | E(DIHE)=6.932 E(IMPR)=14.913 E(VDW )=50.431 E(ELEC)=67.449 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=8.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4438.816 E(kin)=5206.633 temperature=405.368 | | Etotal =-9645.449 grad(E)=30.098 E(BOND)=1639.144 E(ANGL)=1251.842 | | E(DIHE)=1511.122 E(IMPR)=253.978 E(VDW )=787.544 E(ELEC)=-15143.869 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=50.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4374.713 E(kin)=5156.968 temperature=401.501 | | Etotal =-9531.681 grad(E)=30.360 E(BOND)=1671.883 E(ANGL)=1244.241 | | E(DIHE)=1510.495 E(IMPR)=246.296 E(VDW )=816.098 E(ELEC)=-15075.261 | | E(HARM)=0.000 E(CDIH)=3.161 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)=35.657 E(kin)=34.658 temperature=2.698 | | Etotal =48.942 grad(E)=0.313 E(BOND)=39.703 E(ANGL)=28.574 | | E(DIHE)=6.435 E(IMPR)=10.460 E(VDW )=21.481 E(ELEC)=39.882 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4275.993 E(kin)=5154.394 temperature=401.301 | | Etotal =-9430.387 grad(E)=30.503 E(BOND)=1674.003 E(ANGL)=1254.663 | | E(DIHE)=1506.362 E(IMPR)=249.630 E(VDW )=726.596 E(ELEC)=-14900.304 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=55.026 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.324 E(kin)=43.313 temperature=3.372 | | Etotal =116.039 grad(E)=0.351 E(BOND)=39.535 E(ANGL)=33.947 | | E(DIHE)=7.217 E(IMPR)=14.066 E(VDW )=68.505 E(ELEC)=118.377 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.05766 -0.04760 0.01926 ang. mom. [amu A/ps] : -2973.73473-243152.70512 -87343.11804 kin. ener. [Kcal/mol] : 1.53494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-4629.974 E(kin)=4901.257 temperature=381.593 | | Etotal =-9531.231 grad(E)=30.013 E(BOND)=1618.598 E(ANGL)=1285.014 | | E(DIHE)=1511.122 E(IMPR)=355.569 E(VDW )=787.544 E(ELEC)=-15143.869 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=50.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5089.819 E(kin)=4824.961 temperature=375.653 | | Etotal =-9914.780 grad(E)=29.638 E(BOND)=1610.199 E(ANGL)=1144.928 | | E(DIHE)=1499.508 E(IMPR)=233.592 E(VDW )=800.668 E(ELEC)=-15266.413 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=58.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4897.983 E(kin)=4872.257 temperature=379.335 | | Etotal =-9770.240 grad(E)=29.578 E(BOND)=1621.411 E(ANGL)=1182.071 | | E(DIHE)=1514.893 E(IMPR)=264.275 E(VDW )=791.979 E(ELEC)=-15199.449 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=51.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.833 E(kin)=33.761 temperature=2.629 | | Etotal =132.336 grad(E)=0.318 E(BOND)=45.960 E(ANGL)=36.279 | | E(DIHE)=7.161 E(IMPR)=26.555 E(VDW )=13.880 E(ELEC)=78.734 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5076.279 E(kin)=4843.751 temperature=377.116 | | Etotal =-9920.030 grad(E)=29.330 E(BOND)=1545.606 E(ANGL)=1181.109 | | E(DIHE)=1489.514 E(IMPR)=264.516 E(VDW )=732.882 E(ELEC)=-15194.494 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=57.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5118.834 E(kin)=4814.899 temperature=374.869 | | Etotal =-9933.732 grad(E)=29.233 E(BOND)=1589.470 E(ANGL)=1161.980 | | E(DIHE)=1495.147 E(IMPR)=234.706 E(VDW )=768.611 E(ELEC)=-15246.823 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=59.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.256 E(kin)=43.808 temperature=3.411 | | Etotal =52.163 grad(E)=0.277 E(BOND)=43.367 E(ANGL)=32.171 | | E(DIHE)=7.100 E(IMPR)=9.983 E(VDW )=13.376 E(ELEC)=38.428 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=4.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5008.408 E(kin)=4843.578 temperature=377.102 | | Etotal =-9851.986 grad(E)=29.406 E(BOND)=1605.441 E(ANGL)=1172.025 | | E(DIHE)=1505.020 E(IMPR)=249.491 E(VDW )=780.295 E(ELEC)=-15223.136 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=55.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.849 E(kin)=48.497 temperature=3.776 | | Etotal =129.612 grad(E)=0.345 E(BOND)=47.450 E(ANGL)=35.728 | | E(DIHE)=12.179 E(IMPR)=24.920 E(VDW )=17.953 E(ELEC)=66.325 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=7.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5163.592 E(kin)=4818.653 temperature=375.161 | | Etotal =-9982.244 grad(E)=29.454 E(BOND)=1612.822 E(ANGL)=1163.045 | | E(DIHE)=1518.738 E(IMPR)=220.229 E(VDW )=740.377 E(ELEC)=-15295.416 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=55.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5153.350 E(kin)=4827.682 temperature=375.865 | | Etotal =-9981.032 grad(E)=29.155 E(BOND)=1586.599 E(ANGL)=1154.630 | | E(DIHE)=1505.133 E(IMPR)=235.301 E(VDW )=784.797 E(ELEC)=-15316.963 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=66.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.843 E(kin)=34.098 temperature=2.655 | | Etotal =35.615 grad(E)=0.308 E(BOND)=39.079 E(ANGL)=23.877 | | E(DIHE)=8.061 E(IMPR)=10.287 E(VDW )=42.988 E(ELEC)=56.467 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=4.194 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5056.722 E(kin)=4838.279 temperature=376.690 | | Etotal =-9895.002 grad(E)=29.322 E(BOND)=1599.160 E(ANGL)=1166.227 | | E(DIHE)=1505.057 E(IMPR)=244.761 E(VDW )=781.796 E(ELEC)=-15254.412 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=59.146 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.541 E(kin)=44.852 temperature=3.492 | | Etotal =123.786 grad(E)=0.353 E(BOND)=45.705 E(ANGL)=33.290 | | E(DIHE)=10.979 E(IMPR)=22.227 E(VDW )=28.903 E(ELEC)=77.148 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=8.474 | | 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 487924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5298.522 E(kin)=4848.470 temperature=377.483 | | Etotal =-10146.992 grad(E)=28.839 E(BOND)=1597.991 E(ANGL)=1136.526 | | E(DIHE)=1498.615 E(IMPR)=243.182 E(VDW )=727.369 E(ELEC)=-15409.262 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=54.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5206.508 E(kin)=4833.082 temperature=376.285 | | Etotal =-10039.590 grad(E)=29.106 E(BOND)=1579.737 E(ANGL)=1165.113 | | E(DIHE)=1504.010 E(IMPR)=250.376 E(VDW )=755.375 E(ELEC)=-15346.671 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=49.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.479 E(kin)=36.807 temperature=2.866 | | Etotal =64.577 grad(E)=0.351 E(BOND)=38.257 E(ANGL)=28.122 | | E(DIHE)=8.947 E(IMPR)=15.309 E(VDW )=34.055 E(ELEC)=72.900 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=9.121 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5094.169 E(kin)=4836.980 temperature=376.588 | | Etotal =-9931.149 grad(E)=29.268 E(BOND)=1594.304 E(ANGL)=1165.948 | | E(DIHE)=1504.795 E(IMPR)=246.164 E(VDW )=775.190 E(ELEC)=-15277.476 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=56.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.208 E(kin)=43.041 temperature=3.351 | | Etotal =128.276 grad(E)=0.365 E(BOND)=44.759 E(ANGL)=32.080 | | E(DIHE)=10.518 E(IMPR)=20.857 E(VDW )=32.363 E(ELEC)=85.956 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=9.605 | | 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] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.01672 -0.02724 -0.01251 ang. mom. [amu A/ps] :-100283.08273 50230.86874 -67410.99794 kin. ener. [Kcal/mol] : 0.30321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-5561.641 E(kin)=4476.602 temperature=348.531 | | Etotal =-10038.243 grad(E)=28.808 E(BOND)=1578.087 E(ANGL)=1167.907 | | E(DIHE)=1498.615 E(IMPR)=340.455 E(VDW )=727.369 E(ELEC)=-15409.262 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=54.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5862.607 E(kin)=4517.000 temperature=351.676 | | Etotal =-10379.607 grad(E)=28.239 E(BOND)=1522.796 E(ANGL)=1088.011 | | E(DIHE)=1518.704 E(IMPR)=230.726 E(VDW )=787.348 E(ELEC)=-15588.924 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=58.076 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5735.830 E(kin)=4533.357 temperature=352.950 | | Etotal =-10269.187 grad(E)=28.527 E(BOND)=1526.054 E(ANGL)=1105.877 | | E(DIHE)=1503.408 E(IMPR)=267.957 E(VDW )=743.336 E(ELEC)=-15469.668 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=50.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.177 E(kin)=27.840 temperature=2.168 | | Etotal =96.645 grad(E)=0.245 E(BOND)=33.053 E(ANGL)=26.997 | | E(DIHE)=6.631 E(IMPR)=25.820 E(VDW )=28.565 E(ELEC)=73.898 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5937.315 E(kin)=4548.804 temperature=354.152 | | Etotal =-10486.120 grad(E)=28.017 E(BOND)=1494.689 E(ANGL)=1062.027 | | E(DIHE)=1490.649 E(IMPR)=244.890 E(VDW )=837.733 E(ELEC)=-15670.019 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=52.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5890.219 E(kin)=4504.923 temperature=350.736 | | Etotal =-10395.142 grad(E)=28.271 E(BOND)=1518.610 E(ANGL)=1088.581 | | E(DIHE)=1501.712 E(IMPR)=247.641 E(VDW )=840.090 E(ELEC)=-15658.372 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=63.092 | | 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)=23.348 E(kin)=22.438 temperature=1.747 | | Etotal =35.238 grad(E)=0.138 E(BOND)=28.199 E(ANGL)=21.400 | | E(DIHE)=8.569 E(IMPR)=8.414 E(VDW )=27.433 E(ELEC)=48.806 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=5.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5813.024 E(kin)=4519.140 temperature=351.843 | | Etotal =-10332.164 grad(E)=28.399 E(BOND)=1522.332 E(ANGL)=1097.229 | | E(DIHE)=1502.560 E(IMPR)=257.799 E(VDW )=791.713 E(ELEC)=-15564.020 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=56.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.972 E(kin)=29.007 temperature=2.258 | | Etotal =96.214 grad(E)=0.237 E(BOND)=30.947 E(ANGL)=25.849 | | E(DIHE)=7.708 E(IMPR)=21.724 E(VDW )=55.898 E(ELEC)=113.242 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=8.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6008.985 E(kin)=4498.182 temperature=350.211 | | Etotal =-10507.167 grad(E)=27.872 E(BOND)=1496.103 E(ANGL)=1031.888 | | E(DIHE)=1508.245 E(IMPR)=242.140 E(VDW )=829.378 E(ELEC)=-15689.503 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=72.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5996.154 E(kin)=4503.128 temperature=350.596 | | Etotal =-10499.282 grad(E)=28.085 E(BOND)=1510.793 E(ANGL)=1085.365 | | E(DIHE)=1495.582 E(IMPR)=245.178 E(VDW )=855.281 E(ELEC)=-15752.059 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=57.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.068 E(kin)=24.485 temperature=1.906 | | Etotal =23.796 grad(E)=0.154 E(BOND)=27.540 E(ANGL)=20.458 | | E(DIHE)=6.778 E(IMPR)=11.383 E(VDW )=28.294 E(ELEC)=42.461 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=7.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5874.068 E(kin)=4513.803 temperature=351.427 | | Etotal =-10387.870 grad(E)=28.294 E(BOND)=1518.486 E(ANGL)=1093.274 | | E(DIHE)=1500.234 E(IMPR)=253.592 E(VDW )=812.902 E(ELEC)=-15626.700 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=57.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.930 E(kin)=28.596 temperature=2.226 | | Etotal =112.100 grad(E)=0.259 E(BOND)=30.346 E(ANGL)=24.824 | | E(DIHE)=8.109 E(IMPR)=19.829 E(VDW )=56.990 E(ELEC)=130.414 | | E(HARM)=0.000 E(CDIH)=1.559 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 | ------------------------------------------------------------------------------- NBONDS: found 495953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6088.510 E(kin)=4559.988 temperature=355.023 | | Etotal =-10648.498 grad(E)=27.642 E(BOND)=1516.792 E(ANGL)=1000.814 | | E(DIHE)=1503.937 E(IMPR)=237.629 E(VDW )=939.371 E(ELEC)=-15906.578 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=55.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6016.716 E(kin)=4506.804 temperature=350.882 | | Etotal =-10523.520 grad(E)=28.022 E(BOND)=1504.356 E(ANGL)=1069.025 | | E(DIHE)=1506.683 E(IMPR)=233.420 E(VDW )=895.188 E(ELEC)=-15793.091 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=57.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.401 E(kin)=34.650 temperature=2.698 | | Etotal =55.905 grad(E)=0.294 E(BOND)=31.307 E(ANGL)=24.329 | | E(DIHE)=5.540 E(IMPR)=6.979 E(VDW )=24.340 E(ELEC)=64.819 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=8.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5909.730 E(kin)=4512.053 temperature=351.291 | | Etotal =-10421.782 grad(E)=28.226 E(BOND)=1514.953 E(ANGL)=1087.212 | | E(DIHE)=1501.846 E(IMPR)=248.549 E(VDW )=833.474 E(ELEC)=-15668.297 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=57.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.163 E(kin)=30.375 temperature=2.365 | | Etotal =116.860 grad(E)=0.293 E(BOND)=31.195 E(ANGL)=26.840 | | E(DIHE)=8.049 E(IMPR)=19.580 E(VDW )=62.077 E(ELEC)=137.831 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=7.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.05166 0.07160 -0.00798 ang. mom. [amu A/ps] : 52490.71361 72773.58455 149775.03089 kin. ener. [Kcal/mol] : 2.02353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-6361.164 E(kin)=4185.805 temperature=325.890 | | Etotal =-10546.969 grad(E)=27.672 E(BOND)=1497.130 E(ANGL)=1026.953 | | E(DIHE)=1503.937 E(IMPR)=332.680 E(VDW )=939.371 E(ELEC)=-15906.578 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=55.577 | | 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 498029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6679.721 E(kin)=4233.955 temperature=329.639 | | Etotal =-10913.675 grad(E)=26.770 E(BOND)=1407.729 E(ANGL)=1020.737 | | E(DIHE)=1505.560 E(IMPR)=224.682 E(VDW )=810.917 E(ELEC)=-15948.875 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=64.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6543.474 E(kin)=4214.670 temperature=328.138 | | Etotal =-10758.145 grad(E)=27.291 E(BOND)=1459.319 E(ANGL)=1043.855 | | E(DIHE)=1508.666 E(IMPR)=242.195 E(VDW )=868.163 E(ELEC)=-15940.832 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=57.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.458 E(kin)=31.200 temperature=2.429 | | Etotal =85.623 grad(E)=0.250 E(BOND)=28.702 E(ANGL)=22.297 | | E(DIHE)=4.875 E(IMPR)=23.518 E(VDW )=23.329 E(ELEC)=31.734 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=6.094 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 497822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6762.954 E(kin)=4176.345 temperature=325.154 | | Etotal =-10939.299 grad(E)=27.002 E(BOND)=1423.659 E(ANGL)=996.296 | | E(DIHE)=1499.905 E(IMPR)=239.841 E(VDW )=953.540 E(ELEC)=-16113.171 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=58.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6743.389 E(kin)=4183.418 temperature=325.705 | | Etotal =-10926.807 grad(E)=26.957 E(BOND)=1443.673 E(ANGL)=1022.726 | | E(DIHE)=1500.311 E(IMPR)=238.636 E(VDW )=835.113 E(ELEC)=-16031.173 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=60.568 | | 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)=22.360 E(kin)=32.198 temperature=2.507 | | Etotal =33.472 grad(E)=0.298 E(BOND)=21.790 E(ANGL)=24.215 | | E(DIHE)=3.603 E(IMPR)=10.417 E(VDW )=48.685 E(ELEC)=56.556 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=8.758 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6643.432 E(kin)=4199.044 temperature=326.921 | | Etotal =-10842.476 grad(E)=27.124 E(BOND)=1451.496 E(ANGL)=1033.290 | | E(DIHE)=1504.488 E(IMPR)=240.416 E(VDW )=851.638 E(ELEC)=-15986.002 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=58.876 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.099 E(kin)=35.345 temperature=2.752 | | Etotal =106.478 grad(E)=0.322 E(BOND)=26.655 E(ANGL)=25.561 | | E(DIHE)=5.986 E(IMPR)=18.275 E(VDW )=41.597 E(ELEC)=64.367 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=7.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6776.971 E(kin)=4175.533 temperature=325.091 | | Etotal =-10952.505 grad(E)=27.387 E(BOND)=1439.666 E(ANGL)=1027.947 | | E(DIHE)=1506.481 E(IMPR)=228.883 E(VDW )=925.570 E(ELEC)=-16138.842 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=54.152 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6771.576 E(kin)=4176.981 temperature=325.203 | | Etotal =-10948.557 grad(E)=26.909 E(BOND)=1441.391 E(ANGL)=1011.178 | | E(DIHE)=1504.674 E(IMPR)=224.920 E(VDW )=896.952 E(ELEC)=-16085.430 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=55.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.114 E(kin)=24.721 temperature=1.925 | | Etotal =26.328 grad(E)=0.318 E(BOND)=22.525 E(ANGL)=21.883 | | E(DIHE)=5.381 E(IMPR)=10.171 E(VDW )=28.977 E(ELEC)=39.712 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6686.147 E(kin)=4191.690 temperature=326.349 | | Etotal =-10877.837 grad(E)=27.053 E(BOND)=1448.128 E(ANGL)=1025.919 | | E(DIHE)=1504.550 E(IMPR)=235.250 E(VDW )=866.743 E(ELEC)=-16019.145 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=57.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.247 E(kin)=33.833 temperature=2.634 | | Etotal =101.441 grad(E)=0.336 E(BOND)=25.797 E(ANGL)=26.530 | | E(DIHE)=5.792 E(IMPR)=17.620 E(VDW )=43.471 E(ELEC)=74.058 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=7.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6857.749 E(kin)=4133.013 temperature=321.780 | | Etotal =-10990.762 grad(E)=27.048 E(BOND)=1464.331 E(ANGL)=1041.607 | | E(DIHE)=1490.579 E(IMPR)=225.153 E(VDW )=980.908 E(ELEC)=-16259.096 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=64.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6845.014 E(kin)=4182.992 temperature=325.671 | | Etotal =-11028.006 grad(E)=26.781 E(BOND)=1436.255 E(ANGL)=1004.689 | | E(DIHE)=1499.636 E(IMPR)=231.654 E(VDW )=942.425 E(ELEC)=-16200.734 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=55.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.448 E(kin)=25.673 temperature=1.999 | | Etotal =28.845 grad(E)=0.245 E(BOND)=24.298 E(ANGL)=23.139 | | E(DIHE)=5.481 E(IMPR)=7.993 E(VDW )=20.981 E(ELEC)=27.546 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=5.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6725.864 E(kin)=4189.515 temperature=326.179 | | Etotal =-10915.379 grad(E)=26.985 E(BOND)=1445.160 E(ANGL)=1020.612 | | E(DIHE)=1503.322 E(IMPR)=234.351 E(VDW )=885.663 E(ELEC)=-16064.542 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=56.997 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.937 E(kin)=32.210 temperature=2.508 | | Etotal =110.245 grad(E)=0.337 E(BOND)=25.945 E(ANGL)=27.318 | | E(DIHE)=6.099 E(IMPR)=15.851 E(VDW )=51.003 E(ELEC)=102.401 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.02532 -0.06862 0.02696 ang. mom. [amu A/ps] : 35251.41228 233202.68150 54407.50620 kin. ener. [Kcal/mol] : 1.56465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-7089.371 E(kin)=3802.152 temperature=296.021 | | Etotal =-10891.523 grad(E)=27.230 E(BOND)=1447.523 E(ANGL)=1069.795 | | E(DIHE)=1490.579 E(IMPR)=313.011 E(VDW )=980.908 E(ELEC)=-16259.096 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=64.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7381.225 E(kin)=3882.143 temperature=302.249 | | Etotal =-11263.368 grad(E)=26.712 E(BOND)=1374.049 E(ANGL)=1000.978 | | E(DIHE)=1509.564 E(IMPR)=229.274 E(VDW )=913.721 E(ELEC)=-16354.635 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=62.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7232.414 E(kin)=3891.053 temperature=302.942 | | Etotal =-11123.468 grad(E)=26.711 E(BOND)=1397.638 E(ANGL)=993.618 | | E(DIHE)=1511.427 E(IMPR)=230.424 E(VDW )=964.993 E(ELEC)=-16288.321 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=63.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.518 E(kin)=30.882 temperature=2.404 | | Etotal =108.109 grad(E)=0.282 E(BOND)=29.281 E(ANGL)=20.673 | | E(DIHE)=6.511 E(IMPR)=17.003 E(VDW )=29.447 E(ELEC)=60.599 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=4.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 501157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7455.158 E(kin)=3856.704 temperature=300.268 | | Etotal =-11311.863 grad(E)=26.337 E(BOND)=1360.826 E(ANGL)=928.601 | | E(DIHE)=1513.101 E(IMPR)=220.568 E(VDW )=996.919 E(ELEC)=-16388.079 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=53.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7443.957 E(kin)=3861.136 temperature=300.613 | | Etotal =-11305.093 grad(E)=26.367 E(BOND)=1376.258 E(ANGL)=959.564 | | E(DIHE)=1514.410 E(IMPR)=213.250 E(VDW )=930.574 E(ELEC)=-16357.980 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=56.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.861 E(kin)=26.589 temperature=2.070 | | Etotal =24.585 grad(E)=0.135 E(BOND)=30.430 E(ANGL)=16.448 | | E(DIHE)=5.679 E(IMPR)=9.170 E(VDW )=32.143 E(ELEC)=46.442 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=4.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7338.186 E(kin)=3876.095 temperature=301.778 | | Etotal =-11214.280 grad(E)=26.539 E(BOND)=1386.948 E(ANGL)=976.591 | | E(DIHE)=1512.919 E(IMPR)=221.837 E(VDW )=947.783 E(ELEC)=-16323.151 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=60.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.795 E(kin)=32.467 temperature=2.528 | | Etotal =119.971 grad(E)=0.280 E(BOND)=31.717 E(ANGL)=25.276 | | E(DIHE)=6.289 E(IMPR)=16.135 E(VDW )=35.303 E(ELEC)=64.247 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=5.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7591.103 E(kin)=3896.144 temperature=303.339 | | Etotal =-11487.247 grad(E)=26.083 E(BOND)=1362.843 E(ANGL)=913.863 | | E(DIHE)=1496.603 E(IMPR)=209.561 E(VDW )=1033.737 E(ELEC)=-16571.961 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=63.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7526.705 E(kin)=3870.909 temperature=301.374 | | Etotal =-11397.614 grad(E)=26.238 E(BOND)=1371.897 E(ANGL)=950.991 | | E(DIHE)=1511.217 E(IMPR)=213.493 E(VDW )=1002.250 E(ELEC)=-16511.793 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=60.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.846 E(kin)=15.014 temperature=1.169 | | Etotal =49.236 grad(E)=0.123 E(BOND)=27.427 E(ANGL)=20.661 | | E(DIHE)=5.799 E(IMPR)=7.512 E(VDW )=20.748 E(ELEC)=61.054 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=2.838 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7401.026 E(kin)=3874.366 temperature=301.643 | | Etotal =-11275.392 grad(E)=26.439 E(BOND)=1381.931 E(ANGL)=968.057 | | E(DIHE)=1512.351 E(IMPR)=219.056 E(VDW )=965.939 E(ELEC)=-16386.031 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=60.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.039 E(kin)=27.997 temperature=2.180 | | Etotal =133.688 grad(E)=0.278 E(BOND)=31.173 E(ANGL)=26.718 | | E(DIHE)=6.182 E(IMPR)=14.417 E(VDW )=40.418 E(ELEC)=109.098 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=4.649 | | 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 503674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7606.262 E(kin)=3910.989 temperature=304.494 | | Etotal =-11517.251 grad(E)=26.074 E(BOND)=1356.657 E(ANGL)=960.164 | | E(DIHE)=1493.165 E(IMPR)=223.532 E(VDW )=930.716 E(ELEC)=-16532.406 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=49.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7574.820 E(kin)=3856.138 temperature=300.224 | | Etotal =-11430.958 grad(E)=26.131 E(BOND)=1369.558 E(ANGL)=959.911 | | E(DIHE)=1495.413 E(IMPR)=207.076 E(VDW )=983.620 E(ELEC)=-16506.040 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=56.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.360 E(kin)=40.389 temperature=3.145 | | Etotal =45.955 grad(E)=0.153 E(BOND)=29.330 E(ANGL)=20.673 | | E(DIHE)=5.744 E(IMPR)=6.923 E(VDW )=27.334 E(ELEC)=43.769 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=4.934 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7444.474 E(kin)=3869.809 temperature=301.288 | | Etotal =-11314.283 grad(E)=26.362 E(BOND)=1378.838 E(ANGL)=966.021 | | E(DIHE)=1508.117 E(IMPR)=216.061 E(VDW )=970.359 E(ELEC)=-16416.033 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=59.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.070 E(kin)=32.527 temperature=2.532 | | Etotal =135.904 grad(E)=0.286 E(BOND)=31.186 E(ANGL)=25.586 | | E(DIHE)=9.524 E(IMPR)=13.956 E(VDW )=38.349 E(ELEC)=110.027 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.03912 -0.00129 -0.03064 ang. mom. [amu A/ps] : 78086.92101 262412.32815 211291.59642 kin. ener. [Kcal/mol] : 0.63621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-7866.283 E(kin)=3566.678 temperature=277.688 | | Etotal =-11432.962 grad(E)=26.333 E(BOND)=1340.477 E(ANGL)=987.259 | | E(DIHE)=1493.165 E(IMPR)=296.906 E(VDW )=930.716 E(ELEC)=-16532.406 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=49.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8248.502 E(kin)=3517.164 temperature=273.833 | | Etotal =-11765.667 grad(E)=25.590 E(BOND)=1294.530 E(ANGL)=892.662 | | E(DIHE)=1490.026 E(IMPR)=214.833 E(VDW )=1030.686 E(ELEC)=-16754.182 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=61.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8099.277 E(kin)=3578.187 temperature=278.584 | | Etotal =-11677.464 grad(E)=25.716 E(BOND)=1323.396 E(ANGL)=911.995 | | E(DIHE)=1492.899 E(IMPR)=213.883 E(VDW )=977.443 E(ELEC)=-16663.066 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=62.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.312 E(kin)=29.419 temperature=2.290 | | Etotal =103.928 grad(E)=0.298 E(BOND)=24.211 E(ANGL)=24.769 | | E(DIHE)=6.693 E(IMPR)=22.258 E(VDW )=29.591 E(ELEC)=73.032 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8430.770 E(kin)=3557.339 temperature=276.961 | | Etotal =-11988.109 grad(E)=25.005 E(BOND)=1272.307 E(ANGL)=880.261 | | E(DIHE)=1508.411 E(IMPR)=192.124 E(VDW )=1121.762 E(ELEC)=-17034.395 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=68.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8340.181 E(kin)=3554.790 temperature=276.762 | | Etotal =-11894.971 grad(E)=25.274 E(BOND)=1310.081 E(ANGL)=880.257 | | E(DIHE)=1505.935 E(IMPR)=200.346 E(VDW )=1058.690 E(ELEC)=-16914.523 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=60.437 | | 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 50 steps ----------------------- | E(kin)+E(total)=67.799 E(kin)=24.058 temperature=1.873 | | Etotal =70.522 grad(E)=0.233 E(BOND)=22.775 E(ANGL)=16.423 | | E(DIHE)=6.885 E(IMPR)=7.454 E(VDW )=34.736 E(ELEC)=97.766 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=3.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8219.729 E(kin)=3566.488 temperature=277.673 | | Etotal =-11786.217 grad(E)=25.495 E(BOND)=1316.739 E(ANGL)=896.126 | | E(DIHE)=1499.417 E(IMPR)=207.115 E(VDW )=1018.067 E(ELEC)=-16788.795 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=61.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.676 E(kin)=29.309 temperature=2.282 | | Etotal =140.408 grad(E)=0.347 E(BOND)=24.428 E(ANGL)=26.333 | | E(DIHE)=9.412 E(IMPR)=17.925 E(VDW )=51.878 E(ELEC)=152.492 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=3.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8478.236 E(kin)=3592.487 temperature=279.697 | | Etotal =-12070.723 grad(E)=24.705 E(BOND)=1252.169 E(ANGL)=864.992 | | E(DIHE)=1498.366 E(IMPR)=187.808 E(VDW )=1162.214 E(ELEC)=-17094.474 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=55.934 | | 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)=-8430.651 E(kin)=3539.048 temperature=275.536 | | Etotal =-11969.699 grad(E)=25.086 E(BOND)=1300.314 E(ANGL)=883.974 | | E(DIHE)=1496.541 E(IMPR)=197.105 E(VDW )=1152.801 E(ELEC)=-17064.429 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=61.001 | | 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)=19.115 E(kin)=23.543 temperature=1.833 | | Etotal =34.570 grad(E)=0.116 E(BOND)=25.423 E(ANGL)=15.037 | | E(DIHE)=3.204 E(IMPR)=11.114 E(VDW )=19.927 E(ELEC)=27.955 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=4.978 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8290.036 E(kin)=3557.342 temperature=276.961 | | Etotal =-11847.378 grad(E)=25.359 E(BOND)=1311.264 E(ANGL)=892.075 | | E(DIHE)=1498.458 E(IMPR)=203.778 E(VDW )=1062.978 E(ELEC)=-16880.673 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=61.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.115 E(kin)=30.410 temperature=2.368 | | Etotal =144.992 grad(E)=0.349 E(BOND)=25.947 E(ANGL)=23.884 | | E(DIHE)=8.020 E(IMPR)=16.663 E(VDW )=77.205 E(ELEC)=180.683 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=4.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8527.650 E(kin)=3523.719 temperature=274.343 | | Etotal =-12051.369 grad(E)=24.796 E(BOND)=1314.674 E(ANGL)=840.132 | | E(DIHE)=1492.102 E(IMPR)=188.045 E(VDW )=1141.773 E(ELEC)=-17090.890 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=59.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8506.200 E(kin)=3536.404 temperature=275.331 | | Etotal =-12042.603 grad(E)=24.964 E(BOND)=1297.495 E(ANGL)=876.085 | | E(DIHE)=1498.177 E(IMPR)=195.085 E(VDW )=1143.290 E(ELEC)=-17111.173 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=55.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.733 E(kin)=22.739 temperature=1.770 | | Etotal =30.285 grad(E)=0.142 E(BOND)=24.954 E(ANGL)=20.181 | | E(DIHE)=3.919 E(IMPR)=6.980 E(VDW )=22.334 E(ELEC)=27.970 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8344.077 E(kin)=3552.107 temperature=276.553 | | Etotal =-11896.184 grad(E)=25.260 E(BOND)=1307.821 E(ANGL)=888.078 | | E(DIHE)=1498.388 E(IMPR)=201.605 E(VDW )=1083.056 E(ELEC)=-16938.298 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=59.919 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.401 E(kin)=30.084 temperature=2.342 | | Etotal =152.126 grad(E)=0.354 E(BOND)=26.385 E(ANGL)=24.033 | | E(DIHE)=7.218 E(IMPR)=15.316 E(VDW )=76.188 E(ELEC)=186.124 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=4.853 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.01275 0.00827 -0.03987 ang. mom. [amu A/ps] : 75960.95742 125938.60726 82382.53527 kin. ener. [Kcal/mol] : 0.46878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-8794.373 E(kin)=3189.234 temperature=248.301 | | Etotal =-11983.607 grad(E)=25.111 E(BOND)=1297.867 E(ANGL)=864.876 | | E(DIHE)=1492.102 E(IMPR)=247.870 E(VDW )=1141.773 E(ELEC)=-17090.890 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=59.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9096.604 E(kin)=3234.457 temperature=251.822 | | Etotal =-12331.061 grad(E)=24.150 E(BOND)=1254.845 E(ANGL)=804.939 | | E(DIHE)=1502.306 E(IMPR)=193.929 E(VDW )=1158.404 E(ELEC)=-17312.357 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=63.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8966.469 E(kin)=3248.919 temperature=252.948 | | Etotal =-12215.388 grad(E)=24.499 E(BOND)=1265.899 E(ANGL)=834.898 | | E(DIHE)=1501.783 E(IMPR)=203.245 E(VDW )=1139.193 E(ELEC)=-17221.323 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=57.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.804 E(kin)=24.383 temperature=1.898 | | Etotal =88.549 grad(E)=0.230 E(BOND)=18.498 E(ANGL)=23.288 | | E(DIHE)=4.889 E(IMPR)=11.444 E(VDW )=21.457 E(ELEC)=76.080 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9227.718 E(kin)=3191.008 temperature=248.439 | | Etotal =-12418.726 grad(E)=24.185 E(BOND)=1223.450 E(ANGL)=811.540 | | E(DIHE)=1503.562 E(IMPR)=202.104 E(VDW )=1183.185 E(ELEC)=-17404.114 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=58.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9176.947 E(kin)=3226.234 temperature=251.182 | | Etotal =-12403.181 grad(E)=24.066 E(BOND)=1246.443 E(ANGL)=808.203 | | E(DIHE)=1500.171 E(IMPR)=191.513 E(VDW )=1196.175 E(ELEC)=-17413.420 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=64.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.933 E(kin)=20.288 temperature=1.580 | | Etotal =48.959 grad(E)=0.204 E(BOND)=21.242 E(ANGL)=16.667 | | E(DIHE)=3.064 E(IMPR)=8.549 E(VDW )=18.151 E(ELEC)=61.384 | | E(HARM)=0.000 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9071.708 E(kin)=3237.577 temperature=252.065 | | Etotal =-12309.285 grad(E)=24.283 E(BOND)=1256.171 E(ANGL)=821.550 | | E(DIHE)=1500.977 E(IMPR)=197.379 E(VDW )=1167.684 E(ELEC)=-17317.372 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=61.134 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.042 E(kin)=25.134 temperature=1.957 | | Etotal =118.049 grad(E)=0.307 E(BOND)=22.166 E(ANGL)=24.253 | | E(DIHE)=4.159 E(IMPR)=11.681 E(VDW )=34.737 E(ELEC)=118.336 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=5.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9292.602 E(kin)=3211.205 temperature=250.012 | | Etotal =-12503.807 grad(E)=24.209 E(BOND)=1239.264 E(ANGL)=802.585 | | E(DIHE)=1495.230 E(IMPR)=199.213 E(VDW )=1214.163 E(ELEC)=-17517.508 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=61.743 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9256.201 E(kin)=3219.987 temperature=250.696 | | Etotal =-12476.188 grad(E)=23.951 E(BOND)=1236.956 E(ANGL)=802.086 | | E(DIHE)=1503.272 E(IMPR)=196.496 E(VDW )=1206.211 E(ELEC)=-17485.857 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=61.602 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.334 E(kin)=22.906 temperature=1.783 | | Etotal =40.634 grad(E)=0.323 E(BOND)=20.002 E(ANGL)=17.166 | | E(DIHE)=8.707 E(IMPR)=7.271 E(VDW )=27.166 E(ELEC)=51.570 | | E(HARM)=0.000 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9133.206 E(kin)=3231.713 temperature=251.609 | | Etotal =-12364.919 grad(E)=24.172 E(BOND)=1249.766 E(ANGL)=815.062 | | E(DIHE)=1501.742 E(IMPR)=197.084 E(VDW )=1180.526 E(ELEC)=-17373.533 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=61.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.515 E(kin)=25.784 temperature=2.007 | | Etotal =126.614 grad(E)=0.349 E(BOND)=23.301 E(ANGL)=23.970 | | E(DIHE)=6.162 E(IMPR)=10.429 E(VDW )=37.152 E(ELEC)=128.570 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9276.862 E(kin)=3230.726 temperature=251.532 | | Etotal =-12507.588 grad(E)=23.888 E(BOND)=1252.944 E(ANGL)=790.086 | | E(DIHE)=1495.874 E(IMPR)=202.241 E(VDW )=1265.405 E(ELEC)=-17570.690 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=54.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9308.357 E(kin)=3209.178 temperature=249.854 | | Etotal =-12517.536 grad(E)=23.877 E(BOND)=1236.305 E(ANGL)=795.760 | | E(DIHE)=1495.947 E(IMPR)=189.544 E(VDW )=1232.353 E(ELEC)=-17532.591 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=62.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.094 E(kin)=26.735 temperature=2.081 | | Etotal =30.879 grad(E)=0.308 E(BOND)=22.273 E(ANGL)=16.332 | | E(DIHE)=4.372 E(IMPR)=10.655 E(VDW )=20.902 E(ELEC)=27.235 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9176.994 E(kin)=3226.080 temperature=251.170 | | Etotal =-12403.073 grad(E)=24.098 E(BOND)=1246.401 E(ANGL)=810.237 | | E(DIHE)=1500.293 E(IMPR)=195.199 E(VDW )=1193.483 E(ELEC)=-17413.298 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=61.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.123 E(kin)=27.794 temperature=2.164 | | Etotal =128.953 grad(E)=0.363 E(BOND)=23.774 E(ANGL)=23.821 | | E(DIHE)=6.289 E(IMPR)=10.982 E(VDW )=40.596 E(ELEC)=131.631 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.00175 0.06236 0.05357 ang. mom. [amu A/ps] : -47503.72504 118173.56842 -2690.36643 kin. ener. [Kcal/mol] : 1.74076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-9596.275 E(kin)=2839.381 temperature=221.063 | | Etotal =-12435.656 grad(E)=24.461 E(BOND)=1238.338 E(ANGL)=814.451 | | E(DIHE)=1495.874 E(IMPR)=264.415 E(VDW )=1265.405 E(ELEC)=-17570.690 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=54.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9946.845 E(kin)=2912.173 temperature=226.730 | | Etotal =-12859.018 grad(E)=22.957 E(BOND)=1181.520 E(ANGL)=761.651 | | E(DIHE)=1492.445 E(IMPR)=205.808 E(VDW )=1293.161 E(ELEC)=-17865.931 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=69.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9769.725 E(kin)=2933.408 temperature=228.384 | | Etotal =-12703.134 grad(E)=23.593 E(BOND)=1202.361 E(ANGL)=772.390 | | E(DIHE)=1497.139 E(IMPR)=194.256 E(VDW )=1255.155 E(ELEC)=-17696.632 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=69.637 | | 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)=121.561 E(kin)=32.195 temperature=2.507 | | Etotal =122.774 grad(E)=0.419 E(BOND)=23.518 E(ANGL)=26.203 | | E(DIHE)=2.305 E(IMPR)=15.703 E(VDW )=26.508 E(ELEC)=92.216 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=9.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10040.985 E(kin)=2909.175 temperature=226.497 | | Etotal =-12950.160 grad(E)=22.947 E(BOND)=1185.452 E(ANGL)=737.529 | | E(DIHE)=1497.358 E(IMPR)=190.189 E(VDW )=1266.056 E(ELEC)=-17892.035 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=63.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10001.455 E(kin)=2901.859 temperature=225.927 | | Etotal =-12903.314 grad(E)=23.123 E(BOND)=1185.472 E(ANGL)=756.017 | | E(DIHE)=1498.399 E(IMPR)=194.488 E(VDW )=1296.894 E(ELEC)=-17903.675 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=66.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.947 E(kin)=23.538 temperature=1.833 | | Etotal =25.970 grad(E)=0.255 E(BOND)=18.174 E(ANGL)=16.763 | | E(DIHE)=4.515 E(IMPR)=7.140 E(VDW )=17.689 E(ELEC)=18.767 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=5.456 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9885.590 E(kin)=2917.634 temperature=227.156 | | Etotal =-12803.224 grad(E)=23.358 E(BOND)=1193.917 E(ANGL)=764.203 | | E(DIHE)=1497.769 E(IMPR)=194.372 E(VDW )=1276.024 E(ELEC)=-17800.153 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=67.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.955 E(kin)=32.313 temperature=2.516 | | Etotal =133.761 grad(E)=0.419 E(BOND)=22.650 E(ANGL)=23.470 | | E(DIHE)=3.639 E(IMPR)=12.198 E(VDW )=30.714 E(ELEC)=123.064 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=7.890 | | 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 518881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10086.247 E(kin)=2883.565 temperature=224.503 | | Etotal =-12969.812 grad(E)=23.244 E(BOND)=1156.019 E(ANGL)=763.381 | | E(DIHE)=1501.502 E(IMPR)=191.716 E(VDW )=1281.886 E(ELEC)=-17930.700 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=64.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10088.759 E(kin)=2895.288 temperature=225.416 | | Etotal =-12984.047 grad(E)=22.992 E(BOND)=1176.730 E(ANGL)=742.357 | | E(DIHE)=1495.508 E(IMPR)=177.720 E(VDW )=1267.245 E(ELEC)=-17912.566 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=65.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.476 E(kin)=22.938 temperature=1.786 | | Etotal =22.313 grad(E)=0.181 E(BOND)=20.439 E(ANGL)=14.409 | | E(DIHE)=3.267 E(IMPR)=9.946 E(VDW )=13.549 E(ELEC)=21.473 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=8.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9953.313 E(kin)=2910.185 temperature=226.576 | | Etotal =-12863.498 grad(E)=23.236 E(BOND)=1188.188 E(ANGL)=756.921 | | E(DIHE)=1497.015 E(IMPR)=188.821 E(VDW )=1273.098 E(ELEC)=-17837.624 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=67.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.626 E(kin)=31.343 temperature=2.440 | | Etotal =139.140 grad(E)=0.397 E(BOND)=23.386 E(ANGL)=23.291 | | E(DIHE)=3.677 E(IMPR)=13.921 E(VDW )=26.593 E(ELEC)=114.273 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=8.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10120.614 E(kin)=2913.854 temperature=226.861 | | Etotal =-13034.468 grad(E)=22.545 E(BOND)=1176.327 E(ANGL)=719.195 | | E(DIHE)=1514.508 E(IMPR)=189.314 E(VDW )=1262.664 E(ELEC)=-17962.392 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=62.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10088.337 E(kin)=2894.180 temperature=225.330 | | Etotal =-12982.516 grad(E)=22.991 E(BOND)=1172.423 E(ANGL)=748.610 | | E(DIHE)=1504.385 E(IMPR)=189.275 E(VDW )=1244.101 E(ELEC)=-17910.803 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=67.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.519 E(kin)=15.556 temperature=1.211 | | Etotal =24.768 grad(E)=0.198 E(BOND)=18.879 E(ANGL)=14.411 | | E(DIHE)=3.876 E(IMPR)=6.561 E(VDW )=18.905 E(ELEC)=19.434 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=5.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9987.069 E(kin)=2906.184 temperature=226.264 | | Etotal =-12893.253 grad(E)=23.175 E(BOND)=1184.247 E(ANGL)=754.844 | | E(DIHE)=1498.858 E(IMPR)=188.935 E(VDW )=1265.849 E(ELEC)=-17855.919 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=67.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.767 E(kin)=29.075 temperature=2.264 | | Etotal =131.641 grad(E)=0.373 E(BOND)=23.364 E(ANGL)=21.719 | | E(DIHE)=4.907 E(IMPR)=12.496 E(VDW )=27.882 E(ELEC)=104.366 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=7.611 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.01747 0.00137 -0.04775 ang. mom. [amu A/ps] : 296283.26699 100254.99808 98114.86766 kin. ener. [Kcal/mol] : 0.66625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-10437.937 E(kin)=2573.912 temperature=200.395 | | Etotal =-13011.848 grad(E)=22.666 E(BOND)=1163.082 E(ANGL)=740.898 | | E(DIHE)=1514.508 E(IMPR)=203.476 E(VDW )=1262.664 E(ELEC)=-17962.392 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=62.401 | | 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 521261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10733.404 E(kin)=2587.434 temperature=201.448 | | Etotal =-13320.838 grad(E)=22.024 E(BOND)=1111.416 E(ANGL)=734.951 | | E(DIHE)=1499.286 E(IMPR)=172.433 E(VDW )=1231.115 E(ELEC)=-18131.644 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10603.830 E(kin)=2605.524 temperature=202.856 | | Etotal =-13209.354 grad(E)=22.308 E(BOND)=1126.719 E(ANGL)=716.210 | | E(DIHE)=1505.923 E(IMPR)=176.919 E(VDW )=1208.582 E(ELEC)=-18011.922 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=65.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.604 E(kin)=20.352 temperature=1.585 | | Etotal =87.152 grad(E)=0.277 E(BOND)=22.015 E(ANGL)=16.998 | | E(DIHE)=3.124 E(IMPR)=6.668 E(VDW )=13.989 E(ELEC)=72.583 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10842.719 E(kin)=2551.934 temperature=198.684 | | Etotal =-13394.653 grad(E)=21.890 E(BOND)=1141.204 E(ANGL)=693.313 | | E(DIHE)=1494.337 E(IMPR)=173.583 E(VDW )=1347.633 E(ELEC)=-18312.598 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=65.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10794.192 E(kin)=2581.274 temperature=200.968 | | Etotal =-13375.465 grad(E)=21.919 E(BOND)=1113.498 E(ANGL)=695.146 | | E(DIHE)=1494.632 E(IMPR)=171.952 E(VDW )=1339.936 E(ELEC)=-18262.208 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=68.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.465 E(kin)=16.329 temperature=1.271 | | Etotal =38.098 grad(E)=0.207 E(BOND)=25.528 E(ANGL)=11.516 | | E(DIHE)=2.900 E(IMPR)=7.497 E(VDW )=43.182 E(ELEC)=70.050 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10699.011 E(kin)=2593.399 temperature=201.912 | | Etotal =-13292.410 grad(E)=22.113 E(BOND)=1120.109 E(ANGL)=705.678 | | E(DIHE)=1500.277 E(IMPR)=174.435 E(VDW )=1274.259 E(ELEC)=-18137.065 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=67.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.920 E(kin)=22.078 temperature=1.719 | | Etotal =106.872 grad(E)=0.313 E(BOND)=24.736 E(ANGL)=17.936 | | E(DIHE)=6.400 E(IMPR)=7.517 E(VDW )=73.100 E(ELEC)=144.043 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=4.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10867.224 E(kin)=2568.043 temperature=199.938 | | Etotal =-13435.267 grad(E)=21.641 E(BOND)=1101.345 E(ANGL)=684.024 | | E(DIHE)=1495.233 E(IMPR)=174.101 E(VDW )=1344.582 E(ELEC)=-18310.601 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=74.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10843.020 E(kin)=2572.315 temperature=200.270 | | Etotal =-13415.335 grad(E)=21.758 E(BOND)=1110.304 E(ANGL)=688.113 | | E(DIHE)=1494.701 E(IMPR)=168.228 E(VDW )=1355.892 E(ELEC)=-18302.123 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=67.143 | | 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)=9.992 E(kin)=16.442 temperature=1.280 | | Etotal =19.891 grad(E)=0.173 E(BOND)=20.206 E(ANGL)=14.050 | | E(DIHE)=2.432 E(IMPR)=5.340 E(VDW )=14.148 E(ELEC)=21.021 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=3.927 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10747.014 E(kin)=2586.371 temperature=201.365 | | Etotal =-13333.385 grad(E)=21.995 E(BOND)=1116.841 E(ANGL)=699.823 | | E(DIHE)=1498.419 E(IMPR)=172.366 E(VDW )=1301.470 E(ELEC)=-18192.084 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=67.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.617 E(kin)=22.668 temperature=1.765 | | Etotal =105.377 grad(E)=0.321 E(BOND)=23.777 E(ANGL)=18.677 | | E(DIHE)=6.016 E(IMPR)=7.466 E(VDW )=71.485 E(ELEC)=141.541 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10846.439 E(kin)=2581.223 temperature=200.964 | | Etotal =-13427.662 grad(E)=21.661 E(BOND)=1150.760 E(ANGL)=692.173 | | E(DIHE)=1491.211 E(IMPR)=190.431 E(VDW )=1362.465 E(ELEC)=-18379.044 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=62.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10846.433 E(kin)=2566.689 temperature=199.832 | | Etotal =-13413.121 grad(E)=21.696 E(BOND)=1110.426 E(ANGL)=694.174 | | E(DIHE)=1496.116 E(IMPR)=170.598 E(VDW )=1372.504 E(ELEC)=-18328.700 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=69.771 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.627 E(kin)=10.941 temperature=0.852 | | Etotal =11.417 grad(E)=0.139 E(BOND)=19.983 E(ANGL)=16.869 | | E(DIHE)=2.932 E(IMPR)=6.076 E(VDW )=15.728 E(ELEC)=27.697 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=5.781 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10771.868 E(kin)=2581.450 temperature=200.982 | | Etotal =-13353.319 grad(E)=21.920 E(BOND)=1115.237 E(ANGL)=698.411 | | E(DIHE)=1497.843 E(IMPR)=171.924 E(VDW )=1319.228 E(ELEC)=-18226.238 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=67.798 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.464 E(kin)=22.090 temperature=1.720 | | Etotal =97.739 grad(E)=0.315 E(BOND)=23.056 E(ANGL)=18.405 | | E(DIHE)=5.503 E(IMPR)=7.185 E(VDW )=69.573 E(ELEC)=136.809 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.02655 0.00247 0.00239 ang. mom. [amu A/ps] : -22602.19524-171717.28024 -55182.04587 kin. ener. [Kcal/mol] : 0.18456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-11136.980 E(kin)=2275.504 temperature=177.162 | | Etotal =-13412.484 grad(E)=21.709 E(BOND)=1137.680 E(ANGL)=714.599 | | E(DIHE)=1491.211 E(IMPR)=196.264 E(VDW )=1362.465 E(ELEC)=-18379.044 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=62.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11530.233 E(kin)=2265.841 temperature=176.410 | | Etotal =-13796.074 grad(E)=20.501 E(BOND)=1101.008 E(ANGL)=633.199 | | E(DIHE)=1493.823 E(IMPR)=160.656 E(VDW )=1430.700 E(ELEC)=-18687.075 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=70.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11376.171 E(kin)=2295.566 temperature=178.724 | | Etotal =-13671.737 grad(E)=20.874 E(BOND)=1083.854 E(ANGL)=650.210 | | E(DIHE)=1493.497 E(IMPR)=165.450 E(VDW )=1370.927 E(ELEC)=-18509.144 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=71.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.133 E(kin)=23.696 temperature=1.845 | | Etotal =107.726 grad(E)=0.329 E(BOND)=32.992 E(ANGL)=25.402 | | E(DIHE)=1.615 E(IMPR)=6.777 E(VDW )=20.656 E(ELEC)=81.803 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11652.062 E(kin)=2252.368 temperature=175.361 | | Etotal =-13904.429 grad(E)=19.930 E(BOND)=1079.899 E(ANGL)=608.240 | | E(DIHE)=1493.999 E(IMPR)=156.742 E(VDW )=1515.309 E(ELEC)=-18830.636 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=69.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11584.521 E(kin)=2261.769 temperature=176.093 | | Etotal =-13846.290 grad(E)=20.448 E(BOND)=1065.253 E(ANGL)=629.725 | | E(DIHE)=1489.922 E(IMPR)=156.624 E(VDW )=1476.532 E(ELEC)=-18735.197 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=68.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.404 E(kin)=16.844 temperature=1.311 | | Etotal =38.795 grad(E)=0.235 E(BOND)=30.722 E(ANGL)=15.038 | | E(DIHE)=4.388 E(IMPR)=4.184 E(VDW )=16.751 E(ELEC)=36.571 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11480.346 E(kin)=2278.667 temperature=177.408 | | Etotal =-13759.013 grad(E)=20.661 E(BOND)=1074.553 E(ANGL)=639.968 | | E(DIHE)=1491.710 E(IMPR)=161.037 E(VDW )=1423.730 E(ELEC)=-18622.171 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=69.927 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.256 E(kin)=26.611 temperature=2.072 | | Etotal =119.047 grad(E)=0.357 E(BOND)=33.206 E(ANGL)=23.251 | | E(DIHE)=3.758 E(IMPR)=7.155 E(VDW )=56.052 E(ELEC)=129.575 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11612.779 E(kin)=2241.024 temperature=174.477 | | Etotal =-13853.802 grad(E)=20.406 E(BOND)=1102.118 E(ANGL)=618.794 | | E(DIHE)=1486.363 E(IMPR)=165.386 E(VDW )=1423.123 E(ELEC)=-18716.173 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=65.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11632.931 E(kin)=2243.139 temperature=174.642 | | Etotal =-13876.070 grad(E)=20.383 E(BOND)=1058.689 E(ANGL)=626.586 | | E(DIHE)=1490.054 E(IMPR)=162.873 E(VDW )=1460.922 E(ELEC)=-18744.998 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=67.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.221 E(kin)=14.120 temperature=1.099 | | Etotal =22.163 grad(E)=0.175 E(BOND)=33.387 E(ANGL)=14.001 | | E(DIHE)=4.333 E(IMPR)=5.950 E(VDW )=26.665 E(ELEC)=46.233 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11531.208 E(kin)=2266.825 temperature=176.486 | | Etotal =-13798.032 grad(E)=20.569 E(BOND)=1069.265 E(ANGL)=635.507 | | E(DIHE)=1491.158 E(IMPR)=161.649 E(VDW )=1436.127 E(ELEC)=-18663.113 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=69.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.223 E(kin)=28.620 temperature=2.228 | | Etotal =112.502 grad(E)=0.335 E(BOND)=34.097 E(ANGL)=21.576 | | E(DIHE)=4.035 E(IMPR)=6.832 E(VDW )=51.370 E(ELEC)=123.524 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=4.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11659.234 E(kin)=2265.692 temperature=176.398 | | Etotal =-13924.927 grad(E)=20.414 E(BOND)=1089.600 E(ANGL)=637.062 | | E(DIHE)=1499.424 E(IMPR)=161.983 E(VDW )=1465.216 E(ELEC)=-18839.730 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=60.520 | | 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)=-11635.166 E(kin)=2254.533 temperature=175.529 | | Etotal =-13889.698 grad(E)=20.354 E(BOND)=1059.321 E(ANGL)=621.964 | | E(DIHE)=1490.699 E(IMPR)=155.759 E(VDW )=1456.356 E(ELEC)=-18743.879 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=67.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.264 E(kin)=15.012 temperature=1.169 | | Etotal =21.868 grad(E)=0.163 E(BOND)=31.876 E(ANGL)=11.396 | | E(DIHE)=4.865 E(IMPR)=6.534 E(VDW )=32.126 E(ELEC)=55.046 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=3.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11557.197 E(kin)=2263.752 temperature=176.247 | | Etotal =-13820.949 grad(E)=20.515 E(BOND)=1066.779 E(ANGL)=632.121 | | E(DIHE)=1491.043 E(IMPR)=160.177 E(VDW )=1441.184 E(ELEC)=-18683.305 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=68.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.918 E(kin)=26.438 temperature=2.058 | | Etotal =105.772 grad(E)=0.315 E(BOND)=33.831 E(ANGL)=20.396 | | E(DIHE)=4.263 E(IMPR)=7.224 E(VDW )=48.103 E(ELEC)=115.863 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.01785 -0.00616 -0.00372 ang. mom. [amu A/ps] : 47555.13020 77679.18480 86890.77279 kin. ener. [Kcal/mol] : 0.09535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-11988.321 E(kin)=1917.560 temperature=149.294 | | Etotal =-13905.881 grad(E)=20.514 E(BOND)=1083.390 E(ANGL)=658.566 | | E(DIHE)=1499.424 E(IMPR)=165.736 E(VDW )=1465.216 E(ELEC)=-18839.730 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=60.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12334.090 E(kin)=1941.084 temperature=151.125 | | Etotal =-14275.174 grad(E)=19.142 E(BOND)=1044.931 E(ANGL)=575.759 | | E(DIHE)=1483.463 E(IMPR)=148.257 E(VDW )=1479.877 E(ELEC)=-19066.606 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=56.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12194.124 E(kin)=1969.112 temperature=153.307 | | Etotal =-14163.236 grad(E)=19.444 E(BOND)=1011.898 E(ANGL)=580.214 | | E(DIHE)=1490.044 E(IMPR)=155.035 E(VDW )=1479.056 E(ELEC)=-18948.831 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=66.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.388 E(kin)=22.739 temperature=1.770 | | Etotal =102.222 grad(E)=0.329 E(BOND)=34.212 E(ANGL)=20.321 | | E(DIHE)=5.404 E(IMPR)=6.310 E(VDW )=6.855 E(ELEC)=80.219 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12387.120 E(kin)=1934.013 temperature=150.575 | | Etotal =-14321.132 grad(E)=18.881 E(BOND)=1024.381 E(ANGL)=557.660 | | E(DIHE)=1482.639 E(IMPR)=148.159 E(VDW )=1531.578 E(ELEC)=-19135.796 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=67.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12368.814 E(kin)=1932.644 temperature=150.468 | | Etotal =-14301.458 grad(E)=19.025 E(BOND)=992.319 E(ANGL)=568.471 | | E(DIHE)=1482.100 E(IMPR)=152.984 E(VDW )=1496.622 E(ELEC)=-19062.178 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=66.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.634 E(kin)=12.408 temperature=0.966 | | Etotal =18.896 grad(E)=0.136 E(BOND)=39.841 E(ANGL)=13.165 | | E(DIHE)=3.023 E(IMPR)=6.295 E(VDW )=20.440 E(ELEC)=44.840 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12281.469 E(kin)=1950.878 temperature=151.888 | | Etotal =-14232.347 grad(E)=19.235 E(BOND)=1002.109 E(ANGL)=574.343 | | E(DIHE)=1486.072 E(IMPR)=154.009 E(VDW )=1487.839 E(ELEC)=-19005.505 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=66.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.695 E(kin)=25.845 temperature=2.012 | | Etotal =100.894 grad(E)=0.328 E(BOND)=38.402 E(ANGL)=18.100 | | E(DIHE)=5.912 E(IMPR)=6.385 E(VDW )=17.594 E(ELEC)=86.225 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12384.249 E(kin)=1927.540 temperature=150.071 | | Etotal =-14311.788 grad(E)=19.119 E(BOND)=1021.564 E(ANGL)=559.457 | | E(DIHE)=1489.626 E(IMPR)=141.875 E(VDW )=1531.987 E(ELEC)=-19125.736 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=67.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12393.956 E(kin)=1926.583 temperature=149.996 | | Etotal =-14320.539 grad(E)=18.963 E(BOND)=992.252 E(ANGL)=560.525 | | E(DIHE)=1487.568 E(IMPR)=142.114 E(VDW )=1523.686 E(ELEC)=-19098.307 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=69.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.978 E(kin)=11.080 temperature=0.863 | | Etotal =13.064 grad(E)=0.161 E(BOND)=40.578 E(ANGL)=14.054 | | E(DIHE)=3.429 E(IMPR)=6.371 E(VDW )=11.263 E(ELEC)=36.496 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12318.964 E(kin)=1942.780 temperature=151.257 | | Etotal =-14261.744 grad(E)=19.144 E(BOND)=998.823 E(ANGL)=569.737 | | E(DIHE)=1486.571 E(IMPR)=150.044 E(VDW )=1499.788 E(ELEC)=-19036.439 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=67.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.285 E(kin)=24.848 temperature=1.935 | | Etotal =92.583 grad(E)=0.311 E(BOND)=39.416 E(ANGL)=18.074 | | E(DIHE)=5.265 E(IMPR)=8.494 E(VDW )=23.113 E(ELEC)=85.524 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=5.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12435.062 E(kin)=1944.849 temperature=151.418 | | Etotal =-14379.911 grad(E)=18.391 E(BOND)=994.584 E(ANGL)=556.228 | | E(DIHE)=1482.876 E(IMPR)=156.487 E(VDW )=1580.661 E(ELEC)=-19220.343 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=67.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12415.692 E(kin)=1932.617 temperature=150.466 | | Etotal =-14348.309 grad(E)=18.892 E(BOND)=990.755 E(ANGL)=565.694 | | E(DIHE)=1485.505 E(IMPR)=156.063 E(VDW )=1542.179 E(ELEC)=-19156.713 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=66.194 | | 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)=14.398 E(kin)=11.798 temperature=0.919 | | Etotal =16.932 grad(E)=0.242 E(BOND)=37.566 E(ANGL)=13.444 | | E(DIHE)=6.127 E(IMPR)=5.434 E(VDW )=19.219 E(ELEC)=50.808 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=3.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12343.146 E(kin)=1940.239 temperature=151.059 | | Etotal =-14283.385 grad(E)=19.081 E(BOND)=996.806 E(ANGL)=568.726 | | E(DIHE)=1486.304 E(IMPR)=151.549 E(VDW )=1510.386 E(ELEC)=-19066.507 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=67.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.330 E(kin)=22.743 temperature=1.771 | | Etotal =88.913 grad(E)=0.315 E(BOND)=39.118 E(ANGL)=17.125 | | E(DIHE)=5.512 E(IMPR)=8.264 E(VDW )=28.809 E(ELEC)=94.040 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00157 0.02614 0.00433 ang. mom. [amu A/ps] : -68171.20402 -27061.22552 16958.71839 kin. ener. [Kcal/mol] : 0.18137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-12778.993 E(kin)=1578.568 temperature=122.901 | | Etotal =-14357.560 grad(E)=18.543 E(BOND)=994.584 E(ANGL)=575.448 | | E(DIHE)=1482.876 E(IMPR)=159.618 E(VDW )=1580.661 E(ELEC)=-19220.343 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=67.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13089.126 E(kin)=1628.451 temperature=126.785 | | Etotal =-14717.577 grad(E)=17.078 E(BOND)=950.446 E(ANGL)=491.797 | | E(DIHE)=1493.729 E(IMPR)=143.593 E(VDW )=1640.906 E(ELEC)=-19505.798 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=66.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12960.915 E(kin)=1643.955 temperature=127.992 | | Etotal =-14604.869 grad(E)=17.608 E(BOND)=936.083 E(ANGL)=518.269 | | E(DIHE)=1486.275 E(IMPR)=143.170 E(VDW )=1607.062 E(ELEC)=-19365.940 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=68.381 | | 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)=104.898 E(kin)=23.001 temperature=1.791 | | Etotal =94.566 grad(E)=0.327 E(BOND)=21.223 E(ANGL)=21.209 | | E(DIHE)=6.298 E(IMPR)=7.167 E(VDW )=17.750 E(ELEC)=93.185 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=1.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13157.032 E(kin)=1617.672 temperature=125.946 | | Etotal =-14774.704 grad(E)=16.900 E(BOND)=943.038 E(ANGL)=494.992 | | E(DIHE)=1488.672 E(IMPR)=142.015 E(VDW )=1702.575 E(ELEC)=-19606.172 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=58.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13123.305 E(kin)=1613.707 temperature=125.637 | | Etotal =-14737.012 grad(E)=17.191 E(BOND)=922.066 E(ANGL)=501.082 | | E(DIHE)=1489.791 E(IMPR)=134.448 E(VDW )=1684.628 E(ELEC)=-19539.198 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=68.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.470 E(kin)=8.755 temperature=0.682 | | Etotal =22.157 grad(E)=0.144 E(BOND)=19.222 E(ANGL)=12.391 | | E(DIHE)=4.056 E(IMPR)=4.593 E(VDW )=20.127 E(ELEC)=42.677 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13042.110 E(kin)=1628.831 temperature=126.814 | | Etotal =-14670.941 grad(E)=17.399 E(BOND)=929.074 E(ANGL)=509.676 | | E(DIHE)=1488.033 E(IMPR)=138.809 E(VDW )=1645.845 E(ELEC)=-19452.569 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=68.435 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.923 E(kin)=23.056 temperature=1.795 | | Etotal =95.301 grad(E)=0.328 E(BOND)=21.426 E(ANGL)=19.379 | | E(DIHE)=5.581 E(IMPR)=7.433 E(VDW )=43.176 E(ELEC)=112.947 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=3.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13177.095 E(kin)=1604.747 temperature=124.939 | | Etotal =-14781.842 grad(E)=17.248 E(BOND)=940.518 E(ANGL)=488.050 | | E(DIHE)=1489.291 E(IMPR)=137.521 E(VDW )=1614.228 E(ELEC)=-19519.290 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=63.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13155.391 E(kin)=1608.030 temperature=125.195 | | Etotal =-14763.420 grad(E)=17.117 E(BOND)=916.089 E(ANGL)=499.474 | | E(DIHE)=1486.503 E(IMPR)=136.317 E(VDW )=1638.659 E(ELEC)=-19507.983 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=66.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.238 E(kin)=10.367 temperature=0.807 | | Etotal =16.696 grad(E)=0.144 E(BOND)=22.303 E(ANGL)=12.929 | | E(DIHE)=2.867 E(IMPR)=4.875 E(VDW )=31.084 E(ELEC)=35.263 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=4.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13079.870 E(kin)=1621.897 temperature=126.275 | | Etotal =-14701.767 grad(E)=17.305 E(BOND)=924.746 E(ANGL)=506.275 | | E(DIHE)=1487.523 E(IMPR)=137.979 E(VDW )=1643.449 E(ELEC)=-19471.040 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=67.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.339 E(kin)=22.054 temperature=1.717 | | Etotal =89.712 grad(E)=0.310 E(BOND)=22.568 E(ANGL)=18.144 | | E(DIHE)=4.902 E(IMPR)=6.792 E(VDW )=39.703 E(ELEC)=97.987 | | E(HARM)=0.000 E(CDIH)=0.649 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 540100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13191.009 E(kin)=1614.483 temperature=125.697 | | Etotal =-14805.491 grad(E)=17.061 E(BOND)=916.902 E(ANGL)=491.001 | | E(DIHE)=1486.123 E(IMPR)=130.647 E(VDW )=1596.422 E(ELEC)=-19493.604 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=64.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13178.201 E(kin)=1607.398 temperature=125.146 | | Etotal =-14785.599 grad(E)=17.074 E(BOND)=916.391 E(ANGL)=495.705 | | E(DIHE)=1487.313 E(IMPR)=133.374 E(VDW )=1602.383 E(ELEC)=-19489.633 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=67.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.585 E(kin)=12.420 temperature=0.967 | | Etotal =16.294 grad(E)=0.148 E(BOND)=20.569 E(ANGL)=11.845 | | E(DIHE)=2.666 E(IMPR)=5.898 E(VDW )=7.536 E(ELEC)=27.702 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13104.453 E(kin)=1618.272 temperature=125.992 | | Etotal =-14722.725 grad(E)=17.247 E(BOND)=922.657 E(ANGL)=503.633 | | E(DIHE)=1487.470 E(IMPR)=136.827 E(VDW )=1633.183 E(ELEC)=-19475.688 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=67.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.813 E(kin)=21.042 temperature=1.638 | | Etotal =86.141 grad(E)=0.296 E(BOND)=22.380 E(ANGL)=17.405 | | E(DIHE)=4.450 E(IMPR)=6.876 E(VDW )=38.893 E(ELEC)=86.359 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=3.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : 0.00003 0.00854 0.01806 ang. mom. [amu A/ps] : -66379.15028 100431.23095 69463.77842 kin. ener. [Kcal/mol] : 0.10275 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-13536.436 E(kin)=1252.875 temperature=97.544 | | Etotal =-14789.311 grad(E)=17.149 E(BOND)=916.902 E(ANGL)=507.181 | | E(DIHE)=1486.123 E(IMPR)=130.647 E(VDW )=1596.422 E(ELEC)=-19493.604 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=64.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13820.390 E(kin)=1297.313 temperature=101.004 | | Etotal =-15117.703 grad(E)=15.764 E(BOND)=884.226 E(ANGL)=430.910 | | E(DIHE)=1485.482 E(IMPR)=132.355 E(VDW )=1672.465 E(ELEC)=-19788.210 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=62.774 | | 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)=-13700.066 E(kin)=1319.762 temperature=102.752 | | Etotal =-15019.829 grad(E)=16.053 E(BOND)=866.406 E(ANGL)=459.774 | | E(DIHE)=1487.184 E(IMPR)=124.850 E(VDW )=1616.835 E(ELEC)=-19639.952 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=63.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.524 E(kin)=19.399 temperature=1.510 | | Etotal =85.944 grad(E)=0.315 E(BOND)=21.601 E(ANGL)=18.150 | | E(DIHE)=3.032 E(IMPR)=5.585 E(VDW )=30.548 E(ELEC)=89.209 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=2.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13900.054 E(kin)=1276.746 temperature=99.402 | | Etotal =-15176.800 grad(E)=15.485 E(BOND)=893.597 E(ANGL)=434.350 | | E(DIHE)=1484.441 E(IMPR)=129.617 E(VDW )=1749.082 E(ELEC)=-19935.166 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=65.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13858.467 E(kin)=1293.570 temperature=100.712 | | Etotal =-15152.037 grad(E)=15.598 E(BOND)=854.604 E(ANGL)=435.074 | | E(DIHE)=1485.280 E(IMPR)=127.585 E(VDW )=1700.730 E(ELEC)=-19821.870 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=65.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.184 E(kin)=8.014 temperature=0.624 | | Etotal =24.692 grad(E)=0.109 E(BOND)=17.920 E(ANGL)=11.883 | | E(DIHE)=3.816 E(IMPR)=3.939 E(VDW )=17.860 E(ELEC)=42.318 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13779.266 E(kin)=1306.666 temperature=101.732 | | Etotal =-15085.933 grad(E)=15.826 E(BOND)=860.505 E(ANGL)=447.424 | | E(DIHE)=1486.232 E(IMPR)=126.218 E(VDW )=1658.782 E(ELEC)=-19730.911 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=64.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.923 E(kin)=19.793 temperature=1.541 | | Etotal =91.476 grad(E)=0.327 E(BOND)=20.705 E(ANGL)=19.693 | | E(DIHE)=3.576 E(IMPR)=5.022 E(VDW )=48.843 E(ELEC)=114.665 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=2.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13902.146 E(kin)=1278.668 temperature=99.552 | | Etotal =-15180.815 grad(E)=15.419 E(BOND)=861.217 E(ANGL)=435.708 | | E(DIHE)=1487.917 E(IMPR)=127.023 E(VDW )=1770.528 E(ELEC)=-19935.611 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=70.164 | | 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)=-13901.180 E(kin)=1284.773 temperature=100.027 | | Etotal =-15185.953 grad(E)=15.476 E(BOND)=855.551 E(ANGL)=438.538 | | E(DIHE)=1484.780 E(IMPR)=121.465 E(VDW )=1757.672 E(ELEC)=-19911.434 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=65.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.269 E(kin)=7.062 temperature=0.550 | | Etotal =8.393 grad(E)=0.113 E(BOND)=17.755 E(ANGL)=10.900 | | E(DIHE)=4.210 E(IMPR)=4.122 E(VDW )=7.248 E(ELEC)=18.147 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=3.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13819.904 E(kin)=1299.368 temperature=101.164 | | Etotal =-15119.273 grad(E)=15.709 E(BOND)=858.854 E(ANGL)=444.462 | | E(DIHE)=1485.748 E(IMPR)=124.634 E(VDW )=1691.746 E(ELEC)=-19791.085 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=64.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.205 E(kin)=19.604 temperature=1.526 | | Etotal =88.460 grad(E)=0.321 E(BOND)=19.908 E(ANGL)=17.768 | | E(DIHE)=3.860 E(IMPR)=5.244 E(VDW )=61.491 E(ELEC)=126.953 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=2.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13901.367 E(kin)=1277.598 temperature=99.469 | | Etotal =-15178.966 grad(E)=15.506 E(BOND)=858.776 E(ANGL)=445.491 | | E(DIHE)=1485.342 E(IMPR)=121.485 E(VDW )=1748.491 E(ELEC)=-19907.833 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=68.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13898.624 E(kin)=1284.331 temperature=99.993 | | Etotal =-15182.955 grad(E)=15.479 E(BOND)=853.659 E(ANGL)=438.007 | | E(DIHE)=1485.711 E(IMPR)=125.711 E(VDW )=1730.916 E(ELEC)=-19887.601 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=68.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.978 E(kin)=10.147 temperature=0.790 | | Etotal =11.282 grad(E)=0.104 E(BOND)=17.356 E(ANGL)=8.590 | | E(DIHE)=2.285 E(IMPR)=4.794 E(VDW )=21.194 E(ELEC)=20.876 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=4.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13839.584 E(kin)=1295.609 temperature=100.871 | | Etotal =-15135.193 grad(E)=15.651 E(BOND)=857.555 E(ANGL)=442.848 | | E(DIHE)=1485.739 E(IMPR)=124.903 E(VDW )=1701.538 E(ELEC)=-19815.214 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=65.917 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.721 E(kin)=18.878 temperature=1.470 | | Etotal =81.615 grad(E)=0.300 E(BOND)=19.432 E(ANGL)=16.218 | | E(DIHE)=3.533 E(IMPR)=5.156 E(VDW )=56.884 E(ELEC)=118.082 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=3.681 | | E(COUP)=0.000 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] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00416 0.02559 -0.00836 ang. mom. [amu A/ps] : 56394.66828 -60817.23506 5274.09492 kin. ener. [Kcal/mol] : 0.19109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-14190.517 E(kin)=988.449 temperature=76.957 | | Etotal =-15178.966 grad(E)=15.506 E(BOND)=858.776 E(ANGL)=445.491 | | E(DIHE)=1485.342 E(IMPR)=121.485 E(VDW )=1748.491 E(ELEC)=-19907.833 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=68.175 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14551.127 E(kin)=989.249 temperature=77.019 | | Etotal =-15540.376 grad(E)=13.396 E(BOND)=802.074 E(ANGL)=375.708 | | E(DIHE)=1480.498 E(IMPR)=111.553 E(VDW )=1746.590 E(ELEC)=-20125.527 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=66.206 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14417.052 E(kin)=1007.064 temperature=78.406 | | Etotal =-15424.115 grad(E)=14.117 E(BOND)=802.482 E(ANGL)=398.281 | | E(DIHE)=1483.840 E(IMPR)=115.277 E(VDW )=1704.012 E(ELEC)=-19992.554 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=63.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.953 E(kin)=23.698 temperature=1.845 | | Etotal =90.614 grad(E)=0.449 E(BOND)=22.000 E(ANGL)=16.535 | | E(DIHE)=2.371 E(IMPR)=6.188 E(VDW )=26.882 E(ELEC)=67.283 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=3.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14603.277 E(kin)=975.373 temperature=75.939 | | Etotal =-15578.649 grad(E)=13.294 E(BOND)=819.109 E(ANGL)=380.573 | | E(DIHE)=1478.199 E(IMPR)=112.670 E(VDW )=1784.234 E(ELEC)=-20219.301 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=64.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14575.600 E(kin)=969.294 temperature=75.465 | | Etotal =-15544.893 grad(E)=13.595 E(BOND)=788.996 E(ANGL)=382.700 | | E(DIHE)=1476.851 E(IMPR)=111.112 E(VDW )=1767.243 E(ELEC)=-20140.131 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=66.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.139 E(kin)=10.806 temperature=0.841 | | Etotal =17.744 grad(E)=0.208 E(BOND)=17.984 E(ANGL)=10.067 | | E(DIHE)=2.299 E(IMPR)=4.576 E(VDW )=11.137 E(ELEC)=30.614 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14496.326 E(kin)=988.179 temperature=76.936 | | Etotal =-15484.504 grad(E)=13.856 E(BOND)=795.739 E(ANGL)=390.491 | | E(DIHE)=1480.346 E(IMPR)=113.194 E(VDW )=1735.627 E(ELEC)=-20066.342 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=64.963 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.933 E(kin)=26.379 temperature=2.054 | | Etotal =88.936 grad(E)=0.437 E(BOND)=21.194 E(ANGL)=15.750 | | E(DIHE)=4.203 E(IMPR)=5.827 E(VDW )=37.721 E(ELEC)=90.426 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=3.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14614.056 E(kin)=962.138 temperature=74.908 | | Etotal =-15576.194 grad(E)=13.574 E(BOND)=812.031 E(ANGL)=370.262 | | E(DIHE)=1484.257 E(IMPR)=110.289 E(VDW )=1799.796 E(ELEC)=-20217.589 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=63.307 | | 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)=-14614.841 E(kin)=964.715 temperature=75.109 | | Etotal =-15579.557 grad(E)=13.465 E(BOND)=789.983 E(ANGL)=374.484 | | E(DIHE)=1480.184 E(IMPR)=112.171 E(VDW )=1796.342 E(ELEC)=-20197.177 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=63.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.777 E(kin)=8.767 temperature=0.683 | | Etotal =8.597 grad(E)=0.155 E(BOND)=15.695 E(ANGL)=9.275 | | E(DIHE)=3.161 E(IMPR)=4.032 E(VDW )=5.003 E(ELEC)=16.056 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=1.350 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14535.831 E(kin)=980.358 temperature=76.327 | | Etotal =-15516.188 grad(E)=13.726 E(BOND)=793.820 E(ANGL)=385.155 | | E(DIHE)=1480.292 E(IMPR)=112.853 E(VDW )=1755.865 E(ELEC)=-20109.954 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=64.311 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.456 E(kin)=24.736 temperature=1.926 | | Etotal =85.472 grad(E)=0.411 E(BOND)=19.721 E(ANGL)=15.843 | | E(DIHE)=3.888 E(IMPR)=5.319 E(VDW )=42.144 E(ELEC)=96.649 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=2.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14598.224 E(kin)=950.150 temperature=73.975 | | Etotal =-15548.374 grad(E)=13.846 E(BOND)=800.310 E(ANGL)=386.823 | | E(DIHE)=1480.307 E(IMPR)=108.926 E(VDW )=1768.559 E(ELEC)=-20157.087 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=61.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14605.933 E(kin)=961.328 temperature=74.845 | | Etotal =-15567.260 grad(E)=13.494 E(BOND)=788.709 E(ANGL)=374.743 | | E(DIHE)=1482.505 E(IMPR)=110.184 E(VDW )=1792.082 E(ELEC)=-20179.642 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=62.765 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.440 E(kin)=6.753 temperature=0.526 | | Etotal =8.020 grad(E)=0.177 E(BOND)=18.276 E(ANGL)=7.708 | | E(DIHE)=2.237 E(IMPR)=2.700 E(VDW )=8.564 E(ELEC)=21.727 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=2.397 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14553.356 E(kin)=975.600 temperature=75.956 | | Etotal =-15528.956 grad(E)=13.668 E(BOND)=792.543 E(ANGL)=382.552 | | E(DIHE)=1480.845 E(IMPR)=112.186 E(VDW )=1764.919 E(ELEC)=-20127.376 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=63.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.088 E(kin)=23.199 temperature=1.806 | | Etotal =77.358 grad(E)=0.380 E(BOND)=19.496 E(ANGL)=14.947 | | E(DIHE)=3.675 E(IMPR)=4.937 E(VDW )=39.954 E(ELEC)=89.635 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=2.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00767 0.01225 -0.00618 ang. mom. [amu A/ps] : 34653.07467 21511.97667 48278.13371 kin. ener. [Kcal/mol] : 0.06361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-14897.906 E(kin)=650.469 temperature=50.643 | | Etotal =-15548.374 grad(E)=13.846 E(BOND)=800.310 E(ANGL)=386.823 | | E(DIHE)=1480.307 E(IMPR)=108.926 E(VDW )=1768.559 E(ELEC)=-20157.087 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=61.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15247.604 E(kin)=650.842 temperature=50.672 | | Etotal =-15898.446 grad(E)=11.440 E(BOND)=737.337 E(ANGL)=313.813 | | E(DIHE)=1481.351 E(IMPR)=102.242 E(VDW )=1767.270 E(ELEC)=-20364.035 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=62.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15120.007 E(kin)=684.594 temperature=53.300 | | Etotal =-15804.601 grad(E)=11.846 E(BOND)=730.081 E(ANGL)=328.722 | | E(DIHE)=1479.840 E(IMPR)=107.102 E(VDW )=1749.395 E(ELEC)=-20263.520 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=62.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.536 E(kin)=24.573 temperature=1.913 | | Etotal =89.034 grad(E)=0.559 E(BOND)=24.538 E(ANGL)=15.916 | | E(DIHE)=1.347 E(IMPR)=3.089 E(VDW )=11.796 E(ELEC)=66.952 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=0.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15295.630 E(kin)=649.294 temperature=50.552 | | Etotal =-15944.924 grad(E)=10.828 E(BOND)=730.986 E(ANGL)=322.416 | | E(DIHE)=1479.901 E(IMPR)=93.728 E(VDW )=1864.917 E(ELEC)=-20505.918 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=68.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15279.400 E(kin)=647.746 temperature=50.431 | | Etotal =-15927.146 grad(E)=11.187 E(BOND)=719.566 E(ANGL)=317.359 | | E(DIHE)=1479.414 E(IMPR)=99.336 E(VDW )=1828.935 E(ELEC)=-20436.683 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=63.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.764 E(kin)=8.849 temperature=0.689 | | Etotal =12.565 grad(E)=0.244 E(BOND)=18.787 E(ANGL)=8.169 | | E(DIHE)=1.297 E(IMPR)=3.318 E(VDW )=39.762 E(ELEC)=55.977 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15199.703 E(kin)=666.170 temperature=51.865 | | Etotal =-15865.874 grad(E)=11.517 E(BOND)=724.824 E(ANGL)=323.041 | | E(DIHE)=1479.627 E(IMPR)=103.219 E(VDW )=1789.165 E(ELEC)=-20350.102 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=62.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.522 E(kin)=26.087 temperature=2.031 | | Etotal =88.300 grad(E)=0.543 E(BOND)=22.476 E(ANGL)=13.867 | | E(DIHE)=1.339 E(IMPR)=5.035 E(VDW )=49.414 E(ELEC)=106.322 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15288.105 E(kin)=651.439 temperature=50.719 | | Etotal =-15939.544 grad(E)=10.942 E(BOND)=716.887 E(ANGL)=309.590 | | E(DIHE)=1479.971 E(IMPR)=100.649 E(VDW )=1832.833 E(ELEC)=-20448.814 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=67.267 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15292.964 E(kin)=641.462 temperature=49.942 | | Etotal =-15934.426 grad(E)=11.130 E(BOND)=713.940 E(ANGL)=316.428 | | E(DIHE)=1477.060 E(IMPR)=99.495 E(VDW )=1855.537 E(ELEC)=-20461.323 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=63.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.518 E(kin)=6.714 temperature=0.523 | | Etotal =7.090 grad(E)=0.172 E(BOND)=20.391 E(ANGL)=8.994 | | E(DIHE)=2.100 E(IMPR)=2.605 E(VDW )=11.212 E(ELEC)=21.439 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=2.563 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15230.790 E(kin)=657.934 temperature=51.224 | | Etotal =-15888.724 grad(E)=11.388 E(BOND)=721.196 E(ANGL)=320.836 | | E(DIHE)=1478.772 E(IMPR)=101.978 E(VDW )=1811.289 E(ELEC)=-20387.175 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=63.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.391 E(kin)=24.584 temperature=1.914 | | Etotal =79.114 grad(E)=0.489 E(BOND)=22.399 E(ANGL)=12.841 | | E(DIHE)=2.032 E(IMPR)=4.717 E(VDW )=51.465 E(ELEC)=102.168 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=2.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15283.162 E(kin)=639.622 temperature=49.799 | | Etotal =-15922.785 grad(E)=11.260 E(BOND)=707.268 E(ANGL)=319.735 | | E(DIHE)=1476.770 E(IMPR)=104.359 E(VDW )=1812.615 E(ELEC)=-20409.810 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=65.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15291.601 E(kin)=641.503 temperature=49.945 | | Etotal =-15933.105 grad(E)=11.137 E(BOND)=713.904 E(ANGL)=310.990 | | E(DIHE)=1478.036 E(IMPR)=101.005 E(VDW )=1806.628 E(ELEC)=-20409.081 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=64.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.354 E(kin)=4.777 temperature=0.372 | | Etotal =6.171 grad(E)=0.094 E(BOND)=18.721 E(ANGL)=6.213 | | E(DIHE)=1.666 E(IMPR)=3.670 E(VDW )=14.127 E(ELEC)=19.217 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15245.993 E(kin)=653.826 temperature=50.904 | | Etotal =-15899.820 grad(E)=11.325 E(BOND)=719.373 E(ANGL)=318.375 | | E(DIHE)=1478.588 E(IMPR)=101.735 E(VDW )=1810.124 E(ELEC)=-20392.652 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=63.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=90.856 E(kin)=22.574 temperature=1.758 | | Etotal =71.225 grad(E)=0.440 E(BOND)=21.768 E(ANGL)=12.308 | | E(DIHE)=1.973 E(IMPR)=4.498 E(VDW )=45.171 E(ELEC)=89.504 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=2.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 velocity [A/ps] : -0.00648 0.00198 -0.00410 ang. mom. [amu A/ps] : -35967.65994 40950.52067 -15529.58288 kin. ener. [Kcal/mol] : 0.01615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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)=-15599.880 E(kin)=322.904 temperature=25.140 | | Etotal =-15922.785 grad(E)=11.260 E(BOND)=707.268 E(ANGL)=319.735 | | E(DIHE)=1476.770 E(IMPR)=104.359 E(VDW )=1812.615 E(ELEC)=-20409.810 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=65.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15933.143 E(kin)=332.086 temperature=25.855 | | Etotal =-16265.230 grad(E)=7.947 E(BOND)=643.438 E(ANGL)=250.327 | | E(DIHE)=1476.603 E(IMPR)=91.288 E(VDW )=1822.326 E(ELEC)=-20612.849 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=62.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15812.894 E(kin)=361.640 temperature=28.156 | | Etotal =-16174.534 grad(E)=8.593 E(BOND)=651.486 E(ANGL)=261.828 | | E(DIHE)=1476.049 E(IMPR)=91.777 E(VDW )=1791.024 E(ELEC)=-20510.123 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=62.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.576 E(kin)=23.519 temperature=1.831 | | Etotal =84.330 grad(E)=0.705 E(BOND)=18.139 E(ANGL)=13.397 | | E(DIHE)=0.971 E(IMPR)=4.081 E(VDW )=14.279 E(ELEC)=59.752 | | E(HARM)=0.000 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15984.046 E(kin)=324.113 temperature=25.234 | | Etotal =-16308.159 grad(E)=7.445 E(BOND)=653.129 E(ANGL)=250.459 | | E(DIHE)=1474.218 E(IMPR)=86.318 E(VDW )=1923.514 E(ELEC)=-20761.947 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=65.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15961.628 E(kin)=327.019 temperature=25.460 | | Etotal =-16288.647 grad(E)=7.764 E(BOND)=639.275 E(ANGL)=251.243 | | E(DIHE)=1473.315 E(IMPR)=86.999 E(VDW )=1881.411 E(ELEC)=-20683.969 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=61.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.102 E(kin)=6.625 temperature=0.516 | | Etotal =14.465 grad(E)=0.246 E(BOND)=12.701 E(ANGL)=5.264 | | E(DIHE)=1.719 E(IMPR)=1.779 E(VDW )=29.809 E(ELEC)=43.142 | | E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=1.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15887.261 E(kin)=344.330 temperature=26.808 | | Etotal =-16231.591 grad(E)=8.178 E(BOND)=645.381 E(ANGL)=256.536 | | E(DIHE)=1474.682 E(IMPR)=89.388 E(VDW )=1836.218 E(ELEC)=-20597.046 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=62.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.359 E(kin)=24.458 temperature=1.904 | | Etotal =83.161 grad(E)=0.671 E(BOND)=16.806 E(ANGL)=11.472 | | E(DIHE)=1.954 E(IMPR)=3.951 E(VDW )=50.880 E(ELEC)=101.348 | | E(HARM)=0.000 E(CDIH)=0.297 E(NCS )=0.000 E(NOE )=1.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15975.396 E(kin)=328.274 temperature=25.558 | | Etotal =-16303.670 grad(E)=7.542 E(BOND)=647.494 E(ANGL)=243.099 | | E(DIHE)=1478.741 E(IMPR)=88.751 E(VDW )=1897.938 E(ELEC)=-20719.054 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=58.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15980.403 E(kin)=320.220 temperature=24.931 | | Etotal =-16300.623 grad(E)=7.667 E(BOND)=641.792 E(ANGL)=248.148 | | E(DIHE)=1475.027 E(IMPR)=88.193 E(VDW )=1917.587 E(ELEC)=-20734.426 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=62.001 | | 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)=3.321 E(kin)=4.538 temperature=0.353 | | Etotal =5.494 grad(E)=0.135 E(BOND)=10.732 E(ANGL)=4.439 | | E(DIHE)=1.963 E(IMPR)=2.346 E(VDW )=12.066 E(ELEC)=19.485 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15918.308 E(kin)=336.293 temperature=26.182 | | Etotal =-16254.601 grad(E)=8.008 E(BOND)=644.185 E(ANGL)=253.740 | | E(DIHE)=1474.797 E(IMPR)=88.990 E(VDW )=1863.341 E(ELEC)=-20642.839 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=62.143 | | 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 150 steps ----------------------- | E(kin)+E(total)=95.875 E(kin)=23.126 temperature=1.801 | | Etotal =75.363 grad(E)=0.604 E(BOND)=15.151 E(ANGL)=10.485 | | E(DIHE)=1.964 E(IMPR)=3.544 E(VDW )=56.971 E(ELEC)=105.680 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=1.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15954.134 E(kin)=311.915 temperature=24.284 | | Etotal =-16266.049 grad(E)=8.047 E(BOND)=648.274 E(ANGL)=254.569 | | E(DIHE)=1476.815 E(IMPR)=91.669 E(VDW )=1860.439 E(ELEC)=-20661.466 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=62.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15967.730 E(kin)=318.287 temperature=24.781 | | Etotal =-16286.017 grad(E)=7.741 E(BOND)=640.595 E(ANGL)=248.857 | | E(DIHE)=1477.341 E(IMPR)=89.479 E(VDW )=1875.160 E(ELEC)=-20679.657 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=61.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.389 E(kin)=3.393 temperature=0.264 | | Etotal =8.889 grad(E)=0.096 E(BOND)=12.700 E(ANGL)=4.021 | | E(DIHE)=1.265 E(IMPR)=1.941 E(VDW )=10.309 E(ELEC)=22.617 | | E(HARM)=0.000 E(CDIH)=0.220 E(NCS )=0.000 E(NOE )=2.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15930.664 E(kin)=331.792 temperature=25.832 | | Etotal =-16262.455 grad(E)=7.941 E(BOND)=643.287 E(ANGL)=252.519 | | E(DIHE)=1475.433 E(IMPR)=89.112 E(VDW )=1866.295 E(ELEC)=-20652.044 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=61.911 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.824 E(kin)=21.559 temperature=1.679 | | Etotal =66.817 grad(E)=0.538 E(BOND)=14.660 E(ANGL)=9.538 | | E(DIHE)=2.123 E(IMPR)=3.226 E(VDW )=49.870 E(ELEC)=93.585 | | E(HARM)=0.000 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=1.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.32654 7.55508 -32.45188 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= 12927 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16266.049 grad(E)=8.047 E(BOND)=648.274 E(ANGL)=254.569 | | E(DIHE)=1476.815 E(IMPR)=91.669 E(VDW )=1860.439 E(ELEC)=-20661.466 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=62.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16273.919 grad(E)=7.697 E(BOND)=644.994 E(ANGL)=251.097 | | E(DIHE)=1476.818 E(IMPR)=90.912 E(VDW )=1860.283 E(ELEC)=-20661.632 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=62.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16328.847 grad(E)=5.046 E(BOND)=620.475 E(ANGL)=227.396 | | E(DIHE)=1476.909 E(IMPR)=87.243 E(VDW )=1859.007 E(ELEC)=-20663.119 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=62.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16357.689 grad(E)=5.135 E(BOND)=601.150 E(ANGL)=217.059 | | E(DIHE)=1477.226 E(IMPR)=91.752 E(VDW )=1857.576 E(ELEC)=-20665.230 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=61.886 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16367.295 grad(E)=7.594 E(BOND)=582.604 E(ANGL)=216.669 | | E(DIHE)=1476.695 E(IMPR)=103.132 E(VDW )=1855.268 E(ELEC)=-20663.956 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=61.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16379.104 grad(E)=3.773 E(BOND)=588.195 E(ANGL)=215.726 | | E(DIHE)=1476.884 E(IMPR)=85.905 E(VDW )=1856.193 E(ELEC)=-20664.499 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=61.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16397.639 grad(E)=2.534 E(BOND)=576.937 E(ANGL)=210.560 | | E(DIHE)=1476.672 E(IMPR)=83.345 E(VDW )=1854.978 E(ELEC)=-20662.450 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=61.425 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16408.281 grad(E)=2.800 E(BOND)=569.016 E(ANGL)=206.376 | | E(DIHE)=1476.424 E(IMPR)=83.801 E(VDW )=1853.341 E(ELEC)=-20659.341 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=61.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16408.087 grad(E)=5.482 E(BOND)=563.721 E(ANGL)=204.192 | | E(DIHE)=1476.657 E(IMPR)=92.433 E(VDW )=1851.246 E(ELEC)=-20658.102 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=60.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-16416.266 grad(E)=2.335 E(BOND)=565.395 E(ANGL)=204.684 | | E(DIHE)=1476.481 E(IMPR)=81.718 E(VDW )=1852.259 E(ELEC)=-20658.725 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=60.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16425.181 grad(E)=1.736 E(BOND)=561.872 E(ANGL)=203.131 | | E(DIHE)=1476.563 E(IMPR)=80.261 E(VDW )=1851.043 E(ELEC)=-20659.766 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=60.802 | | 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= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16430.342 grad(E)=2.551 E(BOND)=559.663 E(ANGL)=202.400 | | E(DIHE)=1476.789 E(IMPR)=81.359 E(VDW )=1849.344 E(ELEC)=-20661.358 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=60.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16442.483 grad(E)=2.687 E(BOND)=559.624 E(ANGL)=200.596 | | E(DIHE)=1477.427 E(IMPR)=81.361 E(VDW )=1845.614 E(ELEC)=-20667.946 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=59.900 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16442.716 grad(E)=2.343 E(BOND)=559.154 E(ANGL)=200.551 | | E(DIHE)=1477.298 E(IMPR)=80.509 E(VDW )=1846.019 E(ELEC)=-20667.156 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=59.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16451.279 grad(E)=3.354 E(BOND)=561.084 E(ANGL)=199.078 | | E(DIHE)=1476.900 E(IMPR)=82.781 E(VDW )=1843.330 E(ELEC)=-20674.943 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=59.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16451.563 grad(E)=2.823 E(BOND)=560.442 E(ANGL)=199.106 | | E(DIHE)=1476.953 E(IMPR)=81.456 E(VDW )=1843.701 E(ELEC)=-20673.765 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=59.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16462.597 grad(E)=2.122 E(BOND)=562.846 E(ANGL)=198.136 | | E(DIHE)=1476.730 E(IMPR)=79.576 E(VDW )=1841.713 E(ELEC)=-20681.896 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=59.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16463.318 grad(E)=2.661 E(BOND)=564.294 E(ANGL)=198.237 | | E(DIHE)=1476.700 E(IMPR)=80.614 E(VDW )=1841.166 E(ELEC)=-20684.561 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=59.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16477.215 grad(E)=1.791 E(BOND)=565.518 E(ANGL)=196.777 | | E(DIHE)=1476.699 E(IMPR)=79.934 E(VDW )=1839.414 E(ELEC)=-20695.657 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=59.168 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16478.915 grad(E)=2.329 E(BOND)=567.791 E(ANGL)=197.173 | | E(DIHE)=1476.742 E(IMPR)=81.569 E(VDW )=1838.839 E(ELEC)=-20701.100 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=59.165 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16489.344 grad(E)=2.213 E(BOND)=572.091 E(ANGL)=196.005 | | E(DIHE)=1476.354 E(IMPR)=81.939 E(VDW )=1838.505 E(ELEC)=-20714.481 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=59.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16489.515 grad(E)=1.946 E(BOND)=571.147 E(ANGL)=195.959 | | E(DIHE)=1476.389 E(IMPR)=81.266 E(VDW )=1838.484 E(ELEC)=-20712.978 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=59.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16494.509 grad(E)=2.342 E(BOND)=573.731 E(ANGL)=195.755 | | E(DIHE)=1475.749 E(IMPR)=81.264 E(VDW )=1838.517 E(ELEC)=-20719.884 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=59.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-16495.097 grad(E)=1.703 E(BOND)=572.623 E(ANGL)=195.527 | | E(DIHE)=1475.879 E(IMPR)=80.288 E(VDW )=1838.461 E(ELEC)=-20718.194 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=59.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16499.637 grad(E)=1.789 E(BOND)=572.009 E(ANGL)=195.316 | | E(DIHE)=1475.790 E(IMPR)=79.552 E(VDW )=1838.553 E(ELEC)=-20721.188 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=59.384 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16499.654 grad(E)=1.901 E(BOND)=572.019 E(ANGL)=195.334 | | E(DIHE)=1475.786 E(IMPR)=79.692 E(VDW )=1838.566 E(ELEC)=-20721.381 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=59.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16505.885 grad(E)=1.504 E(BOND)=569.950 E(ANGL)=194.867 | | E(DIHE)=1475.841 E(IMPR)=78.788 E(VDW )=1838.882 E(ELEC)=-20724.548 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=59.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16506.856 grad(E)=2.104 E(BOND)=569.420 E(ANGL)=195.042 | | E(DIHE)=1475.905 E(IMPR)=79.632 E(VDW )=1839.172 E(ELEC)=-20726.380 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=59.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16512.391 grad(E)=2.440 E(BOND)=566.918 E(ANGL)=195.631 | | E(DIHE)=1475.406 E(IMPR)=80.708 E(VDW )=1840.052 E(ELEC)=-20731.720 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=59.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16512.704 grad(E)=1.942 E(BOND)=567.136 E(ANGL)=195.361 | | E(DIHE)=1475.491 E(IMPR)=79.628 E(VDW )=1839.840 E(ELEC)=-20730.719 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=59.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16518.025 grad(E)=1.328 E(BOND)=565.269 E(ANGL)=195.497 | | E(DIHE)=1475.186 E(IMPR)=78.970 E(VDW )=1840.414 E(ELEC)=-20734.312 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=60.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16518.050 grad(E)=1.417 E(BOND)=565.231 E(ANGL)=195.560 | | E(DIHE)=1475.169 E(IMPR)=79.114 E(VDW )=1840.467 E(ELEC)=-20734.572 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=60.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16521.928 grad(E)=0.981 E(BOND)=564.105 E(ANGL)=194.851 | | E(DIHE)=1475.192 E(IMPR)=78.268 E(VDW )=1840.857 E(ELEC)=-20736.430 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=60.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16522.528 grad(E)=1.311 E(BOND)=563.987 E(ANGL)=194.765 | | E(DIHE)=1475.233 E(IMPR)=78.471 E(VDW )=1841.131 E(ELEC)=-20737.497 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=60.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16527.052 grad(E)=1.567 E(BOND)=563.532 E(ANGL)=193.565 | | E(DIHE)=1475.178 E(IMPR)=78.717 E(VDW )=1841.662 E(ELEC)=-20741.196 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=60.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16527.201 grad(E)=1.887 E(BOND)=563.649 E(ANGL)=193.447 | | E(DIHE)=1475.180 E(IMPR)=79.195 E(VDW )=1841.805 E(ELEC)=-20741.996 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=60.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16531.322 grad(E)=1.852 E(BOND)=564.943 E(ANGL)=192.959 | | E(DIHE)=1475.242 E(IMPR)=78.876 E(VDW )=1842.870 E(ELEC)=-20747.862 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=60.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16531.380 grad(E)=1.645 E(BOND)=564.717 E(ANGL)=192.951 | | E(DIHE)=1475.232 E(IMPR)=78.588 E(VDW )=1842.742 E(ELEC)=-20747.244 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=60.893 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16535.695 grad(E)=1.166 E(BOND)=565.376 E(ANGL)=192.582 | | E(DIHE)=1475.465 E(IMPR)=77.858 E(VDW )=1843.682 E(ELEC)=-20752.428 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=61.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16536.319 grad(E)=1.564 E(BOND)=566.176 E(ANGL)=192.696 | | E(DIHE)=1475.622 E(IMPR)=78.329 E(VDW )=1844.272 E(ELEC)=-20755.274 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=61.091 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16540.026 grad(E)=1.832 E(BOND)=567.816 E(ANGL)=192.617 | | E(DIHE)=1475.620 E(IMPR)=78.752 E(VDW )=1846.025 E(ELEC)=-20762.814 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=61.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16540.133 grad(E)=1.555 E(BOND)=567.442 E(ANGL)=192.541 | | E(DIHE)=1475.616 E(IMPR)=78.314 E(VDW )=1845.753 E(ELEC)=-20761.740 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=61.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16543.499 grad(E)=1.505 E(BOND)=568.710 E(ANGL)=192.082 | | E(DIHE)=1475.592 E(IMPR)=78.161 E(VDW )=1847.391 E(ELEC)=-20767.335 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=61.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16543.540 grad(E)=1.349 E(BOND)=568.504 E(ANGL)=192.082 | | E(DIHE)=1475.591 E(IMPR)=77.950 E(VDW )=1847.218 E(ELEC)=-20766.786 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=61.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16547.034 grad(E)=0.917 E(BOND)=569.006 E(ANGL)=191.321 | | E(DIHE)=1475.921 E(IMPR)=76.845 E(VDW )=1848.445 E(ELEC)=-20770.407 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=61.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16547.562 grad(E)=1.216 E(BOND)=569.782 E(ANGL)=191.176 | | E(DIHE)=1476.133 E(IMPR)=76.796 E(VDW )=1849.198 E(ELEC)=-20772.453 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=61.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16549.506 grad(E)=1.948 E(BOND)=570.746 E(ANGL)=190.877 | | E(DIHE)=1476.138 E(IMPR)=78.197 E(VDW )=1850.919 E(ELEC)=-20778.069 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=60.868 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16549.871 grad(E)=1.354 E(BOND)=570.266 E(ANGL)=190.834 | | E(DIHE)=1476.124 E(IMPR)=77.257 E(VDW )=1850.407 E(ELEC)=-20776.475 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=60.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16552.367 grad(E)=1.086 E(BOND)=570.120 E(ANGL)=190.971 | | E(DIHE)=1475.965 E(IMPR)=77.174 E(VDW )=1851.736 E(ELEC)=-20779.961 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=60.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16552.384 grad(E)=1.177 E(BOND)=570.155 E(ANGL)=191.019 | | E(DIHE)=1475.953 E(IMPR)=77.277 E(VDW )=1851.858 E(ELEC)=-20780.266 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=60.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16554.997 grad(E)=0.901 E(BOND)=568.704 E(ANGL)=191.333 | | E(DIHE)=1475.871 E(IMPR)=77.136 E(VDW )=1853.020 E(ELEC)=-20782.491 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=60.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16555.501 grad(E)=1.276 E(BOND)=568.105 E(ANGL)=191.762 | | E(DIHE)=1475.850 E(IMPR)=77.609 E(VDW )=1853.845 E(ELEC)=-20783.979 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=60.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16557.454 grad(E)=1.719 E(BOND)=566.242 E(ANGL)=192.661 | | E(DIHE)=1475.933 E(IMPR)=78.481 E(VDW )=1855.884 E(ELEC)=-20787.555 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=60.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16557.771 grad(E)=1.206 E(BOND)=566.563 E(ANGL)=192.278 | | E(DIHE)=1475.904 E(IMPR)=77.756 E(VDW )=1855.307 E(ELEC)=-20786.587 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=60.311 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16559.753 grad(E)=1.100 E(BOND)=565.512 E(ANGL)=192.182 | | E(DIHE)=1475.882 E(IMPR)=78.175 E(VDW )=1856.715 E(ELEC)=-20788.979 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=59.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16559.757 grad(E)=1.054 E(BOND)=565.536 E(ANGL)=192.173 | | E(DIHE)=1475.882 E(IMPR)=78.110 E(VDW )=1856.655 E(ELEC)=-20788.882 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=60.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16561.594 grad(E)=0.829 E(BOND)=565.376 E(ANGL)=192.191 | | E(DIHE)=1475.647 E(IMPR)=78.089 E(VDW )=1857.908 E(ELEC)=-20791.388 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=59.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16561.702 grad(E)=1.031 E(BOND)=565.456 E(ANGL)=192.271 | | E(DIHE)=1475.581 E(IMPR)=78.312 E(VDW )=1858.305 E(ELEC)=-20792.156 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=59.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16563.272 grad(E)=1.238 E(BOND)=566.021 E(ANGL)=192.763 | | E(DIHE)=1475.248 E(IMPR)=78.604 E(VDW )=1860.031 E(ELEC)=-20796.243 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=59.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16563.312 grad(E)=1.062 E(BOND)=565.896 E(ANGL)=192.664 | | E(DIHE)=1475.291 E(IMPR)=78.403 E(VDW )=1859.791 E(ELEC)=-20795.689 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=59.503 | | E(COUP)=0.000 E(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 =-16565.495 grad(E)=0.741 E(BOND)=566.381 E(ANGL)=192.956 | | E(DIHE)=1475.222 E(IMPR)=78.016 E(VDW )=1861.258 E(ELEC)=-20799.548 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=59.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16565.811 grad(E)=0.991 E(BOND)=566.930 E(ANGL)=193.310 | | E(DIHE)=1475.198 E(IMPR)=78.157 E(VDW )=1862.102 E(ELEC)=-20801.672 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=59.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16568.304 grad(E)=0.865 E(BOND)=568.088 E(ANGL)=192.636 | | E(DIHE)=1474.892 E(IMPR)=78.280 E(VDW )=1864.361 E(ELEC)=-20806.714 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=59.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16568.365 grad(E)=1.005 E(BOND)=568.435 E(ANGL)=192.601 | | E(DIHE)=1474.839 E(IMPR)=78.444 E(VDW )=1864.790 E(ELEC)=-20807.632 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=59.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-16568.603 grad(E)=2.258 E(BOND)=570.407 E(ANGL)=192.565 | | E(DIHE)=1474.741 E(IMPR)=79.754 E(VDW )=1867.901 E(ELEC)=-20814.052 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=59.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0002 ----------------------- | Etotal =-16569.704 grad(E)=1.086 E(BOND)=569.265 E(ANGL)=192.460 | | E(DIHE)=1474.782 E(IMPR)=78.285 E(VDW )=1866.393 E(ELEC)=-20811.003 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=59.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16571.333 grad(E)=0.739 E(BOND)=570.021 E(ANGL)=192.372 | | E(DIHE)=1474.802 E(IMPR)=77.845 E(VDW )=1868.097 E(ELEC)=-20814.548 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=59.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16571.413 grad(E)=0.895 E(BOND)=570.329 E(ANGL)=192.405 | | E(DIHE)=1474.810 E(IMPR)=77.917 E(VDW )=1868.579 E(ELEC)=-20815.523 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=59.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16572.952 grad(E)=0.700 E(BOND)=570.635 E(ANGL)=192.132 | | E(DIHE)=1474.871 E(IMPR)=77.799 E(VDW )=1870.110 E(ELEC)=-20818.684 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=59.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16573.146 grad(E)=0.950 E(BOND)=570.949 E(ANGL)=192.097 | | E(DIHE)=1474.907 E(IMPR)=78.027 E(VDW )=1870.897 E(ELEC)=-20820.269 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=59.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16574.409 grad(E)=1.190 E(BOND)=570.886 E(ANGL)=192.015 | | E(DIHE)=1475.060 E(IMPR)=78.109 E(VDW )=1873.266 E(ELEC)=-20824.332 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=59.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16574.510 grad(E)=0.916 E(BOND)=570.822 E(ANGL)=191.978 | | E(DIHE)=1475.024 E(IMPR)=77.872 E(VDW )=1872.751 E(ELEC)=-20823.467 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=59.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16575.912 grad(E)=0.818 E(BOND)=570.006 E(ANGL)=191.803 | | E(DIHE)=1475.034 E(IMPR)=77.555 E(VDW )=1874.482 E(ELEC)=-20825.579 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=59.964 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16575.924 grad(E)=0.897 E(BOND)=569.954 E(ANGL)=191.807 | | E(DIHE)=1475.036 E(IMPR)=77.594 E(VDW )=1874.661 E(ELEC)=-20825.792 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=59.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16577.386 grad(E)=0.832 E(BOND)=569.216 E(ANGL)=191.489 | | E(DIHE)=1474.921 E(IMPR)=77.566 E(VDW )=1876.494 E(ELEC)=-20828.078 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=60.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16577.400 grad(E)=0.914 E(BOND)=569.176 E(ANGL)=191.479 | | E(DIHE)=1474.910 E(IMPR)=77.636 E(VDW )=1876.693 E(ELEC)=-20828.319 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=60.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16578.476 grad(E)=1.175 E(BOND)=568.865 E(ANGL)=191.356 | | E(DIHE)=1474.686 E(IMPR)=77.749 E(VDW )=1878.856 E(ELEC)=-20831.308 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=60.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16578.561 grad(E)=0.904 E(BOND)=568.872 E(ANGL)=191.340 | | E(DIHE)=1474.732 E(IMPR)=77.525 E(VDW )=1878.388 E(ELEC)=-20830.673 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=60.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16579.790 grad(E)=0.684 E(BOND)=568.903 E(ANGL)=191.525 | | E(DIHE)=1474.602 E(IMPR)=77.148 E(VDW )=1880.018 E(ELEC)=-20833.536 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=60.746 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16579.801 grad(E)=0.748 E(BOND)=568.934 E(ANGL)=191.565 | | E(DIHE)=1474.590 E(IMPR)=77.170 E(VDW )=1880.188 E(ELEC)=-20833.828 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=60.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16580.896 grad(E)=0.686 E(BOND)=568.974 E(ANGL)=191.677 | | E(DIHE)=1474.557 E(IMPR)=77.031 E(VDW )=1881.349 E(ELEC)=-20836.233 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=60.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16580.997 grad(E)=0.916 E(BOND)=569.083 E(ANGL)=191.780 | | E(DIHE)=1474.545 E(IMPR)=77.157 E(VDW )=1881.837 E(ELEC)=-20837.220 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=60.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16582.030 grad(E)=0.969 E(BOND)=569.412 E(ANGL)=191.764 | | E(DIHE)=1474.553 E(IMPR)=77.170 E(VDW )=1883.635 E(ELEC)=-20840.475 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=61.058 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16582.050 grad(E)=0.845 E(BOND)=569.344 E(ANGL)=191.748 | | E(DIHE)=1474.551 E(IMPR)=77.075 E(VDW )=1883.415 E(ELEC)=-20840.083 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=61.046 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16583.232 grad(E)=0.603 E(BOND)=569.630 E(ANGL)=191.585 | | E(DIHE)=1474.575 E(IMPR)=76.870 E(VDW )=1884.978 E(ELEC)=-20842.689 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=61.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16583.381 grad(E)=0.797 E(BOND)=569.897 E(ANGL)=191.577 | | E(DIHE)=1474.591 E(IMPR)=76.987 E(VDW )=1885.781 E(ELEC)=-20843.999 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=60.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16584.648 grad(E)=0.712 E(BOND)=570.705 E(ANGL)=191.727 | | E(DIHE)=1474.723 E(IMPR)=76.576 E(VDW )=1888.014 E(ELEC)=-20848.066 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=60.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16584.652 grad(E)=0.755 E(BOND)=570.776 E(ANGL)=191.750 | | E(DIHE)=1474.732 E(IMPR)=76.589 E(VDW )=1888.159 E(ELEC)=-20848.324 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=60.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16585.713 grad(E)=0.875 E(BOND)=571.532 E(ANGL)=191.919 | | E(DIHE)=1474.596 E(IMPR)=76.749 E(VDW )=1890.343 E(ELEC)=-20852.420 | | E(HARM)=0.000 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=60.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16585.717 grad(E)=0.821 E(BOND)=571.468 E(ANGL)=191.898 | | E(DIHE)=1474.604 E(IMPR)=76.703 E(VDW )=1890.209 E(ELEC)=-20852.173 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=60.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16586.624 grad(E)=0.833 E(BOND)=571.905 E(ANGL)=191.805 | | E(DIHE)=1474.598 E(IMPR)=76.928 E(VDW )=1892.239 E(ELEC)=-20855.565 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=60.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16586.644 grad(E)=0.718 E(BOND)=571.816 E(ANGL)=191.801 | | E(DIHE)=1474.598 E(IMPR)=76.815 E(VDW )=1891.973 E(ELEC)=-20855.126 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=60.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16587.595 grad(E)=0.580 E(BOND)=571.616 E(ANGL)=191.599 | | E(DIHE)=1474.575 E(IMPR)=76.871 E(VDW )=1893.267 E(ELEC)=-20856.888 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=60.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16587.730 grad(E)=0.804 E(BOND)=571.619 E(ANGL)=191.565 | | E(DIHE)=1474.566 E(IMPR)=77.074 E(VDW )=1893.983 E(ELEC)=-20857.846 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=60.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16588.472 grad(E)=1.104 E(BOND)=571.405 E(ANGL)=191.439 | | E(DIHE)=1474.472 E(IMPR)=77.626 E(VDW )=1896.075 E(ELEC)=-20860.584 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=60.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16588.554 grad(E)=0.816 E(BOND)=571.414 E(ANGL)=191.442 | | E(DIHE)=1474.493 E(IMPR)=77.311 E(VDW )=1895.565 E(ELEC)=-20859.926 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=60.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16589.655 grad(E)=0.551 E(BOND)=571.214 E(ANGL)=191.397 | | E(DIHE)=1474.422 E(IMPR)=77.350 E(VDW )=1897.254 E(ELEC)=-20862.273 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=60.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16589.794 grad(E)=0.719 E(BOND)=571.247 E(ANGL)=191.458 | | E(DIHE)=1474.389 E(IMPR)=77.541 E(VDW )=1898.120 E(ELEC)=-20863.453 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=60.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16590.896 grad(E)=0.591 E(BOND)=571.010 E(ANGL)=191.603 | | E(DIHE)=1474.440 E(IMPR)=77.594 E(VDW )=1900.175 E(ELEC)=-20866.499 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=59.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16590.922 grad(E)=0.684 E(BOND)=571.017 E(ANGL)=191.659 | | E(DIHE)=1474.452 E(IMPR)=77.683 E(VDW )=1900.545 E(ELEC)=-20867.038 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=59.888 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16591.752 grad(E)=0.895 E(BOND)=570.639 E(ANGL)=192.050 | | E(DIHE)=1474.452 E(IMPR)=77.491 E(VDW )=1902.818 E(ELEC)=-20869.952 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=59.893 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16591.784 grad(E)=0.743 E(BOND)=570.657 E(ANGL)=191.960 | | E(DIHE)=1474.451 E(IMPR)=77.434 E(VDW )=1902.448 E(ELEC)=-20869.483 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=59.891 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16592.415 grad(E)=0.915 E(BOND)=570.418 E(ANGL)=191.965 | | E(DIHE)=1474.405 E(IMPR)=77.655 E(VDW )=1904.447 E(ELEC)=-20872.100 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=59.934 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16592.464 grad(E)=0.707 E(BOND)=570.437 E(ANGL)=191.940 | | E(DIHE)=1474.414 E(IMPR)=77.487 E(VDW )=1904.022 E(ELEC)=-20871.550 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=59.925 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16593.357 grad(E)=0.484 E(BOND)=570.312 E(ANGL)=191.542 | | E(DIHE)=1474.385 E(IMPR)=77.642 E(VDW )=1905.521 E(ELEC)=-20873.611 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=59.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16593.559 grad(E)=0.661 E(BOND)=570.377 E(ANGL)=191.346 | | E(DIHE)=1474.369 E(IMPR)=77.935 E(VDW )=1906.663 E(ELEC)=-20875.158 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=59.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16594.427 grad(E)=0.889 E(BOND)=570.966 E(ANGL)=191.347 | | E(DIHE)=1474.394 E(IMPR)=78.151 E(VDW )=1908.969 E(ELEC)=-20879.168 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=60.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16594.434 grad(E)=0.814 E(BOND)=570.898 E(ANGL)=191.334 | | E(DIHE)=1474.391 E(IMPR)=78.091 E(VDW )=1908.778 E(ELEC)=-20878.838 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=60.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16595.192 grad(E)=0.767 E(BOND)=571.834 E(ANGL)=191.617 | | E(DIHE)=1474.286 E(IMPR)=77.966 E(VDW )=1910.933 E(ELEC)=-20882.689 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=60.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16595.206 grad(E)=0.671 E(BOND)=571.702 E(ANGL)=191.568 | | E(DIHE)=1474.298 E(IMPR)=77.918 E(VDW )=1910.676 E(ELEC)=-20882.234 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=60.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16595.989 grad(E)=0.492 E(BOND)=571.976 E(ANGL)=191.444 | | E(DIHE)=1474.215 E(IMPR)=77.759 E(VDW )=1911.974 E(ELEC)=-20884.201 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=60.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-16596.224 grad(E)=0.715 E(BOND)=572.380 E(ANGL)=191.424 | | E(DIHE)=1474.145 E(IMPR)=77.822 E(VDW )=1913.192 E(ELEC)=-20886.018 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=60.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16596.891 grad(E)=0.957 E(BOND)=572.598 E(ANGL)=191.350 | | E(DIHE)=1474.246 E(IMPR)=77.797 E(VDW )=1915.694 E(ELEC)=-20889.527 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=60.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16596.981 grad(E)=0.688 E(BOND)=572.488 E(ANGL)=191.333 | | E(DIHE)=1474.218 E(IMPR)=77.644 E(VDW )=1915.046 E(ELEC)=-20888.630 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=60.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16597.764 grad(E)=0.599 E(BOND)=572.333 E(ANGL)=191.431 | | E(DIHE)=1474.179 E(IMPR)=77.465 E(VDW )=1916.740 E(ELEC)=-20890.897 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=60.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16597.774 grad(E)=0.669 E(BOND)=572.336 E(ANGL)=191.456 | | E(DIHE)=1474.175 E(IMPR)=77.491 E(VDW )=1916.956 E(ELEC)=-20891.182 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=60.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16598.669 grad(E)=0.523 E(BOND)=572.382 E(ANGL)=191.750 | | E(DIHE)=1474.079 E(IMPR)=77.213 E(VDW )=1918.692 E(ELEC)=-20893.641 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=59.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16598.707 grad(E)=0.632 E(BOND)=572.452 E(ANGL)=191.858 | | E(DIHE)=1474.058 E(IMPR)=77.226 E(VDW )=1919.135 E(ELEC)=-20894.259 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=59.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16599.509 grad(E)=0.812 E(BOND)=572.475 E(ANGL)=191.613 | | E(DIHE)=1474.016 E(IMPR)=77.680 E(VDW )=1920.960 E(ELEC)=-20896.920 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=59.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16599.510 grad(E)=0.780 E(BOND)=572.466 E(ANGL)=191.618 | | E(DIHE)=1474.018 E(IMPR)=77.645 E(VDW )=1920.888 E(ELEC)=-20896.817 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=59.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16600.152 grad(E)=0.770 E(BOND)=572.461 E(ANGL)=191.434 | | E(DIHE)=1473.910 E(IMPR)=77.925 E(VDW )=1922.629 E(ELEC)=-20899.180 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=59.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16600.179 grad(E)=0.628 E(BOND)=572.435 E(ANGL)=191.448 | | E(DIHE)=1473.927 E(IMPR)=77.792 E(VDW )=1922.335 E(ELEC)=-20898.785 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=59.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16600.817 grad(E)=0.436 E(BOND)=572.179 E(ANGL)=191.424 | | E(DIHE)=1473.857 E(IMPR)=77.608 E(VDW )=1923.201 E(ELEC)=-20899.857 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=59.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-16601.000 grad(E)=0.605 E(BOND)=572.071 E(ANGL)=191.477 | | E(DIHE)=1473.797 E(IMPR)=77.607 E(VDW )=1923.987 E(ELEC)=-20900.813 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=59.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16601.607 grad(E)=0.796 E(BOND)=572.057 E(ANGL)=191.539 | | E(DIHE)=1473.669 E(IMPR)=77.697 E(VDW )=1925.441 E(ELEC)=-20902.930 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=60.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16601.635 grad(E)=0.650 E(BOND)=572.029 E(ANGL)=191.509 | | E(DIHE)=1473.690 E(IMPR)=77.605 E(VDW )=1925.188 E(ELEC)=-20902.566 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=60.036 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16602.318 grad(E)=0.548 E(BOND)=572.423 E(ANGL)=191.493 | | E(DIHE)=1473.542 E(IMPR)=77.835 E(VDW )=1926.391 E(ELEC)=-20904.932 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=60.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16602.322 grad(E)=0.590 E(BOND)=572.469 E(ANGL)=191.500 | | E(DIHE)=1473.531 E(IMPR)=77.881 E(VDW )=1926.493 E(ELEC)=-20905.128 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=60.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16603.067 grad(E)=0.463 E(BOND)=572.831 E(ANGL)=191.455 | | E(DIHE)=1473.459 E(IMPR)=77.702 E(VDW )=1927.587 E(ELEC)=-20907.195 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=60.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16603.144 grad(E)=0.615 E(BOND)=573.070 E(ANGL)=191.484 | | E(DIHE)=1473.429 E(IMPR)=77.728 E(VDW )=1928.076 E(ELEC)=-20908.101 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=60.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16603.740 grad(E)=0.865 E(BOND)=573.427 E(ANGL)=191.356 | | E(DIHE)=1473.324 E(IMPR)=78.073 E(VDW )=1929.554 E(ELEC)=-20910.833 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=60.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-16603.789 grad(E)=0.666 E(BOND)=573.311 E(ANGL)=191.360 | | E(DIHE)=1473.346 E(IMPR)=77.893 E(VDW )=1929.231 E(ELEC)=-20910.246 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=60.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16604.374 grad(E)=0.673 E(BOND)=573.422 E(ANGL)=191.329 | | E(DIHE)=1473.281 E(IMPR)=78.084 E(VDW )=1930.391 E(ELEC)=-20912.266 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=60.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16604.379 grad(E)=0.613 E(BOND)=573.400 E(ANGL)=191.324 | | E(DIHE)=1473.286 E(IMPR)=78.035 E(VDW )=1930.291 E(ELEC)=-20912.094 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=60.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16604.983 grad(E)=0.472 E(BOND)=573.473 E(ANGL)=191.358 | | E(DIHE)=1473.311 E(IMPR)=77.934 E(VDW )=1931.175 E(ELEC)=-20913.687 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=60.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16605.011 grad(E)=0.575 E(BOND)=573.526 E(ANGL)=191.386 | | E(DIHE)=1473.318 E(IMPR)=77.981 E(VDW )=1931.414 E(ELEC)=-20914.111 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=60.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16605.596 grad(E)=0.569 E(BOND)=573.654 E(ANGL)=191.484 | | E(DIHE)=1473.339 E(IMPR)=77.720 E(VDW )=1932.379 E(ELEC)=-20915.812 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=60.751 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16605.598 grad(E)=0.598 E(BOND)=573.669 E(ANGL)=191.494 | | E(DIHE)=1473.341 E(IMPR)=77.721 E(VDW )=1932.431 E(ELEC)=-20915.902 | | E(HARM)=0.000 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=60.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16606.116 grad(E)=0.640 E(BOND)=573.677 E(ANGL)=191.617 | | E(DIHE)=1473.340 E(IMPR)=77.576 E(VDW )=1933.447 E(ELEC)=-20917.482 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=60.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16606.123 grad(E)=0.570 E(BOND)=573.663 E(ANGL)=191.597 | | E(DIHE)=1473.340 E(IMPR)=77.554 E(VDW )=1933.341 E(ELEC)=-20917.319 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=60.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16606.702 grad(E)=0.470 E(BOND)=573.348 E(ANGL)=191.677 | | E(DIHE)=1473.276 E(IMPR)=77.607 E(VDW )=1934.191 E(ELEC)=-20918.378 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=60.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16606.729 grad(E)=0.575 E(BOND)=573.301 E(ANGL)=191.721 | | E(DIHE)=1473.259 E(IMPR)=77.681 E(VDW )=1934.421 E(ELEC)=-20918.658 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=60.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16607.197 grad(E)=0.733 E(BOND)=572.855 E(ANGL)=191.849 | | E(DIHE)=1473.202 E(IMPR)=77.671 E(VDW )=1935.424 E(ELEC)=-20919.650 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=60.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16607.223 grad(E)=0.586 E(BOND)=572.915 E(ANGL)=191.807 | | E(DIHE)=1473.212 E(IMPR)=77.605 E(VDW )=1935.235 E(ELEC)=-20919.466 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=60.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16607.800 grad(E)=0.461 E(BOND)=572.726 E(ANGL)=191.886 | | E(DIHE)=1473.213 E(IMPR)=77.358 E(VDW )=1935.980 E(ELEC)=-20920.439 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=60.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16607.817 grad(E)=0.541 E(BOND)=572.713 E(ANGL)=191.922 | | E(DIHE)=1473.214 E(IMPR)=77.356 E(VDW )=1936.135 E(ELEC)=-20920.637 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=60.621 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16608.397 grad(E)=0.457 E(BOND)=572.661 E(ANGL)=191.879 | | E(DIHE)=1473.213 E(IMPR)=77.294 E(VDW )=1936.894 E(ELEC)=-20921.810 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=60.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16608.407 grad(E)=0.521 E(BOND)=572.674 E(ANGL)=191.886 | | E(DIHE)=1473.214 E(IMPR)=77.324 E(VDW )=1937.013 E(ELEC)=-20921.992 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=60.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16608.802 grad(E)=0.796 E(BOND)=572.699 E(ANGL)=192.150 | | E(DIHE)=1473.148 E(IMPR)=77.304 E(VDW )=1937.725 E(ELEC)=-20923.136 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=60.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16608.836 grad(E)=0.612 E(BOND)=572.668 E(ANGL)=192.076 | | E(DIHE)=1473.162 E(IMPR)=77.236 E(VDW )=1937.568 E(ELEC)=-20922.888 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=60.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16609.313 grad(E)=0.428 E(BOND)=572.805 E(ANGL)=192.277 | | E(DIHE)=1473.093 E(IMPR)=77.010 E(VDW )=1938.024 E(ELEC)=-20923.740 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=60.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16609.319 grad(E)=0.476 E(BOND)=572.836 E(ANGL)=192.311 | | E(DIHE)=1473.084 E(IMPR)=77.011 E(VDW )=1938.084 E(ELEC)=-20923.850 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=60.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16609.757 grad(E)=0.349 E(BOND)=572.971 E(ANGL)=192.053 | | E(DIHE)=1473.047 E(IMPR)=76.977 E(VDW )=1938.355 E(ELEC)=-20924.399 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=60.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-16609.894 grad(E)=0.510 E(BOND)=573.203 E(ANGL)=191.870 | | E(DIHE)=1473.012 E(IMPR)=77.035 E(VDW )=1938.621 E(ELEC)=-20924.921 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=60.417 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16610.191 grad(E)=0.832 E(BOND)=573.715 E(ANGL)=191.602 | | E(DIHE)=1473.047 E(IMPR)=77.316 E(VDW )=1939.095 E(ELEC)=-20926.255 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=60.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16610.281 grad(E)=0.536 E(BOND)=573.515 E(ANGL)=191.668 | | E(DIHE)=1473.035 E(IMPR)=77.098 E(VDW )=1938.938 E(ELEC)=-20925.822 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=60.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16610.773 grad(E)=0.365 E(BOND)=573.843 E(ANGL)=191.678 | | E(DIHE)=1473.013 E(IMPR)=77.096 E(VDW )=1939.196 E(ELEC)=-20926.849 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=60.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16610.811 grad(E)=0.457 E(BOND)=574.010 E(ANGL)=191.714 | | E(DIHE)=1473.006 E(IMPR)=77.148 E(VDW )=1939.294 E(ELEC)=-20927.225 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=60.492 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16611.282 grad(E)=0.432 E(BOND)=574.216 E(ANGL)=191.550 | | E(DIHE)=1472.959 E(IMPR)=77.100 E(VDW )=1939.482 E(ELEC)=-20927.919 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=60.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16611.307 grad(E)=0.539 E(BOND)=574.309 E(ANGL)=191.525 | | E(DIHE)=1472.947 E(IMPR)=77.131 E(VDW )=1939.538 E(ELEC)=-20928.115 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=60.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16611.590 grad(E)=0.790 E(BOND)=574.411 E(ANGL)=191.304 | | E(DIHE)=1472.893 E(IMPR)=77.216 E(VDW )=1939.767 E(ELEC)=-20928.634 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=60.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16611.654 grad(E)=0.529 E(BOND)=574.355 E(ANGL)=191.354 | | E(DIHE)=1472.908 E(IMPR)=77.089 E(VDW )=1939.696 E(ELEC)=-20928.480 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=60.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16612.094 grad(E)=0.356 E(BOND)=574.204 E(ANGL)=191.203 | | E(DIHE)=1472.864 E(IMPR)=77.093 E(VDW )=1939.826 E(ELEC)=-20928.701 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=60.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16612.143 grad(E)=0.458 E(BOND)=574.179 E(ANGL)=191.162 | | E(DIHE)=1472.845 E(IMPR)=77.163 E(VDW )=1939.891 E(ELEC)=-20928.803 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=60.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16612.563 grad(E)=0.393 E(BOND)=574.052 E(ANGL)=191.280 | | E(DIHE)=1472.777 E(IMPR)=77.018 E(VDW )=1939.949 E(ELEC)=-20929.097 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=60.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16612.572 grad(E)=0.452 E(BOND)=574.050 E(ANGL)=191.310 | | E(DIHE)=1472.766 E(IMPR)=77.023 E(VDW )=1939.960 E(ELEC)=-20929.145 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=60.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16612.977 grad(E)=0.519 E(BOND)=573.971 E(ANGL)=191.309 | | E(DIHE)=1472.717 E(IMPR)=77.123 E(VDW )=1939.932 E(ELEC)=-20929.628 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=60.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16612.978 grad(E)=0.502 E(BOND)=573.970 E(ANGL)=191.307 | | E(DIHE)=1472.718 E(IMPR)=77.112 E(VDW )=1939.932 E(ELEC)=-20929.612 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=60.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-16613.347 grad(E)=0.515 E(BOND)=573.850 E(ANGL)=191.213 | | E(DIHE)=1472.697 E(IMPR)=77.319 E(VDW )=1939.880 E(ELEC)=-20929.971 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=60.843 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16613.350 grad(E)=0.471 E(BOND)=573.853 E(ANGL)=191.216 | | E(DIHE)=1472.699 E(IMPR)=77.283 E(VDW )=1939.884 E(ELEC)=-20929.942 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=60.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16613.733 grad(E)=0.385 E(BOND)=573.637 E(ANGL)=191.067 | | E(DIHE)=1472.705 E(IMPR)=77.231 E(VDW )=1939.851 E(ELEC)=-20929.872 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=60.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16613.742 grad(E)=0.446 E(BOND)=573.616 E(ANGL)=191.051 | | E(DIHE)=1472.707 E(IMPR)=77.250 E(VDW )=1939.847 E(ELEC)=-20929.859 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=60.855 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16614.025 grad(E)=0.585 E(BOND)=573.589 E(ANGL)=190.907 | | E(DIHE)=1472.705 E(IMPR)=77.294 E(VDW )=1939.828 E(ELEC)=-20930.018 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=60.859 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16614.035 grad(E)=0.490 E(BOND)=573.583 E(ANGL)=190.922 | | E(DIHE)=1472.705 E(IMPR)=77.253 E(VDW )=1939.830 E(ELEC)=-20929.994 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=60.858 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16614.394 grad(E)=0.344 E(BOND)=573.700 E(ANGL)=190.867 | | E(DIHE)=1472.697 E(IMPR)=77.244 E(VDW )=1939.811 E(ELEC)=-20930.424 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=60.870 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16614.413 grad(E)=0.421 E(BOND)=573.756 E(ANGL)=190.866 | | E(DIHE)=1472.695 E(IMPR)=77.284 E(VDW )=1939.807 E(ELEC)=-20930.549 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=60.874 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16614.776 grad(E)=0.355 E(BOND)=573.965 E(ANGL)=191.001 | | E(DIHE)=1472.680 E(IMPR)=77.289 E(VDW )=1939.743 E(ELEC)=-20931.156 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=60.886 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16614.814 grad(E)=0.476 E(BOND)=574.094 E(ANGL)=191.084 | | E(DIHE)=1472.674 E(IMPR)=77.346 E(VDW )=1939.717 E(ELEC)=-20931.424 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=60.893 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16615.057 grad(E)=0.677 E(BOND)=574.412 E(ANGL)=191.189 | | E(DIHE)=1472.701 E(IMPR)=77.445 E(VDW )=1939.629 E(ELEC)=-20932.078 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=60.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16615.101 grad(E)=0.468 E(BOND)=574.303 E(ANGL)=191.145 | | E(DIHE)=1472.692 E(IMPR)=77.342 E(VDW )=1939.652 E(ELEC)=-20931.894 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=60.887 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16615.466 grad(E)=0.342 E(BOND)=574.315 E(ANGL)=191.016 | | E(DIHE)=1472.672 E(IMPR)=77.263 E(VDW )=1939.619 E(ELEC)=-20932.011 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=60.873 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16615.499 grad(E)=0.442 E(BOND)=574.354 E(ANGL)=190.986 | | E(DIHE)=1472.665 E(IMPR)=77.283 E(VDW )=1939.609 E(ELEC)=-20932.057 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=60.868 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16615.875 grad(E)=0.387 E(BOND)=574.331 E(ANGL)=191.010 | | E(DIHE)=1472.556 E(IMPR)=77.209 E(VDW )=1939.502 E(ELEC)=-20932.177 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=60.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16615.877 grad(E)=0.418 E(BOND)=574.337 E(ANGL)=191.017 | | E(DIHE)=1472.547 E(IMPR)=77.217 E(VDW )=1939.493 E(ELEC)=-20932.187 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=60.853 | | 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 =-16616.274 grad(E)=0.375 E(BOND)=574.300 E(ANGL)=191.262 | | E(DIHE)=1472.500 E(IMPR)=77.117 E(VDW )=1939.352 E(ELEC)=-20932.483 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=60.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16616.284 grad(E)=0.438 E(BOND)=574.315 E(ANGL)=191.321 | | E(DIHE)=1472.492 E(IMPR)=77.123 E(VDW )=1939.327 E(ELEC)=-20932.537 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=60.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16616.437 grad(E)=0.743 E(BOND)=574.264 E(ANGL)=191.586 | | E(DIHE)=1472.421 E(IMPR)=77.323 E(VDW )=1939.173 E(ELEC)=-20932.803 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=60.788 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16616.534 grad(E)=0.429 E(BOND)=574.257 E(ANGL)=191.466 | | E(DIHE)=1472.447 E(IMPR)=77.141 E(VDW )=1939.230 E(ELEC)=-20932.703 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=60.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16616.844 grad(E)=0.324 E(BOND)=574.032 E(ANGL)=191.449 | | E(DIHE)=1472.429 E(IMPR)=77.116 E(VDW )=1939.154 E(ELEC)=-20932.587 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=60.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16616.868 grad(E)=0.414 E(BOND)=573.978 E(ANGL)=191.459 | | E(DIHE)=1472.423 E(IMPR)=77.147 E(VDW )=1939.127 E(ELEC)=-20932.543 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=60.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16617.095 grad(E)=0.578 E(BOND)=573.650 E(ANGL)=191.383 | | E(DIHE)=1472.416 E(IMPR)=77.184 E(VDW )=1938.975 E(ELEC)=-20932.114 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=60.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-16617.113 grad(E)=0.446 E(BOND)=573.709 E(ANGL)=191.392 | | E(DIHE)=1472.417 E(IMPR)=77.132 E(VDW )=1939.007 E(ELEC)=-20932.206 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=60.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16617.413 grad(E)=0.321 E(BOND)=573.523 E(ANGL)=191.405 | | E(DIHE)=1472.345 E(IMPR)=77.117 E(VDW )=1938.829 E(ELEC)=-20931.942 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=60.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16617.429 grad(E)=0.392 E(BOND)=573.489 E(ANGL)=191.422 | | E(DIHE)=1472.325 E(IMPR)=77.146 E(VDW )=1938.779 E(ELEC)=-20931.864 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=60.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16617.730 grad(E)=0.319 E(BOND)=573.476 E(ANGL)=191.524 | | E(DIHE)=1472.364 E(IMPR)=77.066 E(VDW )=1938.544 E(ELEC)=-20931.912 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=60.384 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16617.745 grad(E)=0.394 E(BOND)=573.491 E(ANGL)=191.564 | | E(DIHE)=1472.376 E(IMPR)=77.079 E(VDW )=1938.480 E(ELEC)=-20931.924 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=60.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16618.041 grad(E)=0.449 E(BOND)=573.659 E(ANGL)=191.572 | | E(DIHE)=1472.451 E(IMPR)=76.932 E(VDW )=1938.218 E(ELEC)=-20932.055 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=60.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16618.042 grad(E)=0.420 E(BOND)=573.643 E(ANGL)=191.568 | | E(DIHE)=1472.446 E(IMPR)=76.931 E(VDW )=1938.233 E(ELEC)=-20932.048 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=60.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-16618.268 grad(E)=0.495 E(BOND)=573.937 E(ANGL)=191.362 | | E(DIHE)=1472.473 E(IMPR)=76.988 E(VDW )=1937.954 E(ELEC)=-20932.136 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=60.311 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16618.281 grad(E)=0.393 E(BOND)=573.869 E(ANGL)=191.395 | | E(DIHE)=1472.467 E(IMPR)=76.940 E(VDW )=1938.007 E(ELEC)=-20932.119 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=60.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.039, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.039, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 3.163 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.423 E(NOE)= 8.931 NOEPRI: RMS diff. = 0.039, #(violat.> 0.4)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.4)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 3.163 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.423 E(NOE)= 8.931 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.645 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.345 E(NOE)= 5.953 NOEPRI: RMS diff. = 0.039, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 3.163 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.423 E(NOE)= 8.931 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.014 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.284 E(NOE)= 4.026 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.613 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.263 E(NOE)= 3.461 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.556 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.216 E(NOE)= 2.326 ========== spectrum 1 restraint 282 ========== set-i-atoms 53 SER HA set-j-atoms 54 GLN HN R= 3.353 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.213 E(NOE)= 2.267 ========== spectrum 1 restraint 404 ========== set-i-atoms 52 TYR HA set-j-atoms 53 SER HN R= 3.289 NOE= 0.00 (- 0.00/+ 3.05) Delta= -0.239 E(NOE)= 2.865 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.645 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.345 E(NOE)= 5.953 NOEPRI: RMS diff. = 0.039, #(violat.> 0.2)= 7 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.2)= 7 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.986 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.126 E(NOE)= 0.788 ========== spectrum 1 restraint 15 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HB1 R= 3.764 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.154 E(NOE)= 1.183 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.985 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.427 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.157 E(NOE)= 1.236 ========== spectrum 1 restraint 69 ========== set-i-atoms 4 ALA HA set-j-atoms 5 GLU HN R= 2.663 NOE= 0.00 (- 0.00/+ 2.52) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.944 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.144 E(NOE)= 1.043 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.290 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.150 E(NOE)= 1.129 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 3.163 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.423 E(NOE)= 8.931 ========== spectrum 1 restraint 87 ========== set-i-atoms 67 VAL HN set-j-atoms 67 VAL HB R= 3.252 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.652 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.967 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.014 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.284 E(NOE)= 4.026 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.613 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.263 E(NOE)= 3.461 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.556 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.216 E(NOE)= 2.326 ========== spectrum 1 restraint 195 ========== set-i-atoms 16 HIS HB2 set-j-atoms 31 LEU HG R= 4.486 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.775 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 256 ========== set-i-atoms 1 ASP HB2 set-j-atoms 4 ALA HB1 4 ALA HB2 4 ALA HB3 R= 5.678 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 282 ========== set-i-atoms 53 SER HA set-j-atoms 54 GLN HN R= 3.353 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.213 E(NOE)= 2.267 ========== spectrum 1 restraint 284 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB1 R= 3.449 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.149 E(NOE)= 1.106 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.865 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.155 E(NOE)= 1.195 ========== spectrum 1 restraint 299 ========== set-i-atoms 39 ASP HN set-j-atoms 39 ASP HB1 R= 3.438 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.138 E(NOE)= 0.957 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.175 E(NOE)= 1.532 ========== spectrum 1 restraint 402 ========== set-i-atoms 5 GLU HB2 set-j-atoms 6 PHE HN R= 4.001 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 404 ========== set-i-atoms 52 TYR HA set-j-atoms 53 SER HN R= 3.289 NOE= 0.00 (- 0.00/+ 3.05) Delta= -0.239 E(NOE)= 2.865 ========== spectrum 1 restraint 411 ========== set-i-atoms 66 TYR HB2 set-j-atoms 67 VAL HN R= 4.253 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 413 ========== set-i-atoms 27 ASP HN set-j-atoms 30 ASN HB1 R= 3.864 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 434 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HG R= 3.937 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.107 E(NOE)= 0.567 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.821 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.151 E(NOE)= 1.135 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.588 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.645 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.345 E(NOE)= 5.953 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.773 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.153 E(NOE)= 1.163 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.833 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.163 E(NOE)= 1.326 NOEPRI: RMS diff. = 0.039, #(violat.> 0.1)= 34 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.039, #(viol.> 0.1)= 34 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 34.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.390018E-01 (real) X-PLOR> X-PLOR> print threshold=$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 $RMS_CDIH set to 0.549732 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 4 C | 5 N ) 1.278 1.329 -0.051 0.650 250.000 ( 5 C | 6 N ) 1.269 1.329 -0.060 0.914 250.000 ( 17 C | 18 N ) 1.273 1.329 -0.056 0.791 250.000 ( 21 CB | 21 SG ) 1.738 1.808 -0.070 1.229 250.000 ( 24 N | 24 CA ) 1.396 1.458 -0.062 0.951 250.000 ( 40 CG | 40 CD2 ) 1.289 1.354 -0.065 1.064 250.000 ( 40 CA | 40 C ) 1.465 1.525 -0.060 0.896 250.000 ( 41 N | 41 CA ) 1.402 1.458 -0.056 0.782 250.000 ( 40 C | 41 N ) 1.271 1.329 -0.058 0.833 250.000 ( 53 C | 54 N ) 1.272 1.329 -0.057 0.812 250.000 ( 57 C | 58 N ) 1.245 1.329 -0.084 1.750 250.000 ( 66 N | 66 CA ) 1.407 1.458 -0.051 0.647 250.000 ( 67 N | 67 CA ) 1.403 1.458 -0.055 0.751 250.000 ( 66 C | 67 N ) 1.261 1.329 -0.068 1.141 250.000 ( 68 ZN1 | 34 NE2 ) 1.939 2.000 -0.061 0.937 250.000 ( 68 ZN1 | 40 NE2 ) 1.927 2.000 -0.073 1.345 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 16 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.203926E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 16.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CA | 17 CB | 17 HB2 ) 103.594 109.283 -5.689 0.493 50.000 ( 17 HH11| 17 NH1 | 17 HH12) 114.056 120.002 -5.946 0.538 50.000 ( 17 HH21| 17 NH2 | 17 HH22) 114.858 120.002 -5.144 0.403 50.000 ( 18 HB1 | 18 CB | 18 HB2 ) 103.716 109.407 -5.692 0.493 50.000 ( 21 CA | 21 CB | 21 HB2 ) 118.906 109.283 9.622 1.410 50.000 ( 21 HB2 | 21 CB | 21 SG ) 99.702 107.919 -8.217 1.028 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 103.135 109.500 -6.365 0.617 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.456 109.283 -5.828 0.517 50.000 ( 31 C | 32 N | 32 HN ) 112.754 119.249 -6.495 0.643 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.605 125.838 7.767 0.919 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 117.054 125.838 -8.784 1.175 50.000 ( 35 CA | 35 CB | 35 HB1 ) 101.437 109.283 -7.847 0.938 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.917 120.002 -5.085 0.394 50.000 ( 39 HN | 39 N | 39 CA ) 113.723 119.237 -5.514 0.463 50.000 ( 40 HB2 | 40 CB | 40 CG ) 97.956 108.120 -10.163 1.573 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 120.218 126.403 -6.185 0.583 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 132.344 126.436 5.908 0.532 50.000 ( 41 CB | 41 CA | 41 C ) 116.229 110.109 6.120 2.852 250.000 ( 41 HG1 | 41 CG | 41 HG2 ) 103.256 109.407 -6.152 0.576 50.000 ( 43 HH11| 43 NH1 | 43 HH12) 114.719 120.002 -5.282 0.425 50.000 ( 47 CA | 47 CB | 47 HB1 ) 103.024 109.283 -6.260 0.597 50.000 ( 52 C | 53 N | 53 HN ) 111.914 119.249 -7.335 0.819 50.000 ( 53 C | 54 N | 54 HN ) 112.821 119.249 -6.428 0.629 50.000 ( 58 HN | 58 N | 58 CA ) 126.295 119.237 7.058 0.759 50.000 ( 57 C | 58 N | 58 HN ) 107.581 119.249 -11.668 2.074 50.000 ( 66 CA | 66 CB | 66 HB2 ) 102.890 109.283 -6.394 0.623 50.000 ( 67 CB | 67 CA | 67 C ) 114.119 109.075 5.043 1.937 250.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 116.803 111.000 5.803 2.565 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 101.635 111.000 -9.365 6.679 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 103.953 111.800 -7.847 4.689 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.260 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.26014 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 173.561 180.000 6.439 1.263 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 173.436 180.000 6.564 1.313 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 171.001 180.000 8.999 2.467 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 172.002 180.000 7.998 1.949 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.687 -0.024 11.663 12.431 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.621 0.005 5.625 2.892 300.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.510 180.000 -5.490 0.918 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 169.918 180.000 10.082 3.096 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 173.788 180.000 6.212 1.175 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -170.305 180.000 -9.695 2.863 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -173.469 180.000 -6.531 1.299 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -169.420 180.000 -10.580 3.410 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.500 180.000 -7.500 1.713 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 173.511 180.000 6.489 1.283 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.114 180.000 6.886 4.333 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.683 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.68322 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4309 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4309 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 75364 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-2075.785 grad(E)=2.480 E(BOND)=47.128 E(ANGL)=149.274 | | E(DIHE)=294.493 E(IMPR)=76.940 E(VDW )=-173.293 E(ELEC)=-2531.488 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=60.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4309 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_6.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= 4309 current= 0 HEAP: maximum use= 2299892 current use= 822672 X-PLOR: total CPU time= 748.7000 s X-PLOR: entry time at 23:04:53 23-Mar-05 X-PLOR: exit time at 23:17:22 23-Mar-05