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: 21-Dec-05 16:12:05 X-PLOR>remarks Analysis protocol 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:1xxx_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_16.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 = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 20 ) EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 100 ) EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 20 ) EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (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/francis/znf42/9valid/160b-dup/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:21-Dec-05 15:40:52 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE COORDINATES ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="1xxx_16_cns.pdb" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:21-Dec-05 15:47:18 created by user: francis COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 3.078 -1.994 1.225 1.00 38.73 COOR>ATOM 2 HA2 GLY 1 2.886 -0.589 0.187 1.00 38.73 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 NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 12 and name HA ) (resid 12 and name HD# ) 0.000 0.000 3.950 NOE>assign (resid 19 and name HA ) (resid 19 and name HG# ) 0.000 0.000 3.760 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.700 NOE>assign (resid 22 and name HA ) (resid 22 and name HB ) 0.000 0.000 2.560 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2 ) 0.000 0.000 3.940 NOE>assign (resid 28 and name HA ) (resid 28 and name HG ) 0.000 0.000 3.940 NOE>assign (resid 28 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 4.140 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD1# ) 0.000 0.000 4.130 NOE>assign (resid 28 and name HB2 ) (resid 28 and name HD2# ) 0.000 0.000 4.130 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2 ) 0.000 0.000 4.150 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 4.360 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 4.360 NOE>assign (resid 31 and name HB1 ) (resid 31 and name HD2# ) 0.000 0.000 4.140 NOE>assign (resid 32 and name HB# ) (resid 32 and name HD2 ) 0.000 0.000 4.010 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.190 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.260 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 4.220 NOE>assign (resid 34 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 4.220 NOE>assign (resid 36 and name HA ) (resid 36 and name HD2 ) 0.000 0.000 4.330 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 4.570 NOE>assign (resid 43 and name HA ) (resid 43 and name HG2# ) 0.000 0.000 3.520 NOE>assign (resid 46 and name HB1 ) (resid 46 and name HD# ) 0.000 0.000 3.690 NOE>assign (resid 47 and name HA ) (resid 47 and name HG2 ) 0.000 0.000 4.220 NOE>assign (resid 48 and name HA ) (resid 48 and name HG# ) 0.000 0.000 3.660 NOE>assign (resid 50 and name HB# ) (resid 50 and name HG ) 0.000 0.000 2.830 NOE>assign (resid 51 and name HA ) (resid 51 and name HG2 ) 0.000 0.000 3.830 NOE>assign (resid 52 and name HA ) (resid 52 and name HD1# ) 0.000 0.000 4.650 NOE>assign (resid 52 and name HA ) (resid 52 and name HD2# ) 0.000 0.000 4.650 NOE>assign (resid 53 and name HA ) (resid 53 and name HD2# ) 0.000 0.000 4.440 NOE>assign (resid 53 and name HB1 ) (resid 53 and name HD1# ) 0.000 0.000 4.100 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2# ) 0.000 0.000 3.910 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2# ) 0.000 0.000 4.230 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.580 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.580 NOE>assign (resid 59 and name HB2 ) (resid 59 and name HD2# ) 0.000 0.000 3.960 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.890 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HG1 ) 0.000 0.000 2.900 NOE>assign (resid 69 and name HA ) (resid 69 and name HD# ) 0.000 0.000 4.270 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.770 NOE>assign (resid 75 and name HB1 ) (resid 80 and name HB# ) 0.000 0.000 2.960 NOE>assign (resid 80 and name HA ) (resid 80 and name HG1 ) 0.000 0.000 3.760 NOE>assign (resid 80 and name HA ) (resid 80 and name HG2 ) 0.000 0.000 3.890 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 3.210 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1# ) 0.000 0.000 3.630 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 3.730 NOE>assign (resid 66 and name HB ) (resid 66 and name HD1# ) 0.000 0.000 3.660 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1# ) 0.000 0.000 3.910 NOE>assign (resid 67 and name HA ) (resid 67 and name HG1 ) 0.000 0.000 4.170 NOE>assign (resid 43 and name HA ) (resid 43 and name HG1# ) 0.000 0.000 3.520 NOE>assign (resid 70 and name HA ) (resid 70 and name HG# ) 0.000 0.000 3.400 NOE>assign (resid 22 and name HA ) (resid 22 and name HG2# ) 0.000 0.000 3.320 NOE>assign (resid 46 and name HA ) (resid 46 and name HE2 ) 0.000 0.000 5.500 NOE>assign (resid 46 and name HA ) (resid 46 and name HE1 ) 0.000 0.000 5.500 NOE>assign (resid 46 and name HA ) (resid 46 and name HD# ) 0.000 0.000 4.310 NOE>assign (resid 11 and name HA ) (resid 11 and name HG ) 0.000 0.000 4.240 NOE>assign (resid 11 and name HA ) (resid 11 and name HD1# ) 0.000 0.000 4.330 NOE>assign (resid 11 and name HA ) (resid 11 and name HD2# ) 0.000 0.000 4.330 NOE>assign (resid 28 and name HA ) (resid 28 and name HD1# ) 0.000 0.000 4.140 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.260 NOE>assign (resid 50 and name HA ) (resid 50 and name HG ) 0.000 0.000 3.840 NOE>assign (resid 52 and name HA ) (resid 52 and name HG ) 0.000 0.000 3.810 NOE>assign (resid 53 and name HA ) (resid 53 and name HG ) 0.000 0.000 4.100 NOE>assign (resid 53 and name HA ) (resid 53 and name HD1# ) 0.000 0.000 4.440 NOE>assign (resid 55 and name HB2 ) (resid 55 and name HD1# ) 0.000 0.000 3.820 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1# ) 0.000 0.000 4.230 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.220 NOE>assign (resid 84 and name HA ) (resid 84 and name HG ) 0.000 0.000 4.030 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 3.720 NOE>assign (resid 88 and name HA ) (resid 88 and name HG ) 0.000 0.000 3.710 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD1# ) 0.000 0.000 3.320 NOE>assign (resid 62 and name HB1 ) (resid 62 and name HD2# ) 0.000 0.000 3.550 NOE>assign (resid 62 and name HA ) (resid 62 and name HD1# ) 0.000 0.000 4.920 NOE>assign (resid 62 and name HA ) (resid 62 and name HD2# ) 0.000 0.000 3.880 NOE>assign (resid 88 and name HA ) (resid 88 and name HD1# ) 0.000 0.000 4.030 NOE>assign (resid 88 and name HA ) (resid 88 and name HD2# ) 0.000 0.000 4.030 NOE>assign (resid 10 and name HA ) (resid 10 and name HD1 ) 0.000 0.000 5.290 NOE>assign (resid 10 and name HA ) (resid 10 and name HD2 ) 0.000 0.000 5.500 NOE>assign (resid 12 and name HA ) (resid 12 and name HG# ) 0.000 0.000 4.100 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.400 NOE>assign (resid 89 and name HA ) (resid 89 and name HG2 ) 0.000 0.000 3.920 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1 ) 0.000 0.000 3.920 NOE>assign (resid 89 and name HA ) (resid 89 and name HD# ) 0.000 0.000 4.580 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.880 NOE>assign (resid 90 and name HA ) (resid 90 and name HD# ) 0.000 0.000 5.040 NOE>assign (resid 40 and name HB2 ) (resid 40 and name HD# ) 0.000 0.000 3.870 NOE>assign (resid 40 and name HB1 ) (resid 40 and name HD# ) 0.000 0.000 3.640 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.780 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.780 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.140 NOE>assign (resid 32 and name HA ) (resid 32 and name HD2 ) 0.000 0.000 5.500 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1 ) 0.000 0.000 5.500 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 4.150 NOE>assign (resid 30 and name HA ) (resid 30 and name HG1 ) 0.000 0.000 4.150 NOE>assign (resid 37 and name HA ) (resid 37 and name HG1 ) 0.000 0.000 4.170 NOE>assign (resid 37 and name HA ) (resid 37 and name HG2 ) 0.000 0.000 4.170 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 3.870 NOE>assign (resid 47 and name HA ) (resid 47 and name HG1 ) 0.000 0.000 4.220 NOE>assign (resid 51 and name HA ) (resid 51 and name HG1 ) 0.000 0.000 3.830 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2 ) 0.000 0.000 3.920 NOE>assign (resid 3 and name HB1 ) (resid 4 and name HD# ) 0.000 0.000 4.660 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.170 NOE>assign (resid 86 and name HB1 ) (resid 324 and name HG1 ) 0.000 0.000 4.480 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB1 ) 0.000 0.000 5.030 NOE>assign (resid 86 and name HB2 ) (resid 324 and name HG1 ) 0.000 0.000 4.590 NOE>assign (resid 83 and name HB# ) (resid 86 and name HB2 ) 0.000 0.000 5.130 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.160 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.350 NOE>assign (resid 3 and name HB2 ) (resid 4 and name HD# ) 0.000 0.000 4.660 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 NOE>assign (resid 5 and name HA1 ) (resid 8 and name HB# ) 0.000 0.000 5.360 NOE>assign (resid 4 and name HB1 ) (resid 8 and name HB# ) 0.000 0.000 5.180 NOE>assign (resid 3 and name HA ) (resid 4 and name HD# ) 0.000 0.000 3.010 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 4.400 NOE>assign (resid 4 and name HG# ) (resid 8 and name HB# ) 0.000 0.000 4.510 NOE>assign (resid 4 and name HG# ) (resid 9 and name HB# ) 0.000 0.000 4.480 NOE>assign (resid 4 and name HD# ) (resid 5 and name HN ) 0.000 0.000 4.270 NOE>assign (resid 6 and name HD1 ) (resid 7 and name HN ) 0.000 0.000 5.480 NOE>assign (resid 5 and name HN ) (resid 6 and name HD1 ) 0.000 0.000 4.600 NOE>assign (resid 6 and name HD2 ) (resid 7 and name HN ) 0.000 0.000 5.500 NOE>assign (resid 5 and name HN ) (resid 6 and name HD2 ) 0.000 0.000 5.460 NOE>assign (resid 6 and name HG1 ) (resid 7 and name HN ) 0.000 0.000 5.380 NOE>assign (resid 6 and name HG2 ) (resid 7 and name HN ) 0.000 0.000 5.380 NOE>assign (resid 9 and name HA ) (resid 12 and name HN ) 0.000 0.000 4.690 NOE>assign (resid 9 and name HA ) (resid 12 and name HD# ) 0.000 0.000 4.960 NOE>assign (resid 9 and name HA ) (resid 12 and name HB# ) 0.000 0.000 4.160 NOE>assign (resid 68 and name HA ) (resid 71 and name HE21 ) 0.000 0.000 5.500 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.530 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD2# ) 0.000 0.000 5.410 NOE>assign (resid 27 and name HB# ) (resid 28 and name HD1# ) 0.000 0.000 5.410 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD2# ) 0.000 0.000 5.400 NOE>assign (resid 27 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400 NOE>assign (resid 27 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.920 NOE>assign (resid 18 and name HB# ) (resid 27 and name HB# ) 0.000 0.000 5.500 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 3.950 NOE>assign (resid 19 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.170 NOE>assign (resid 62 and name HD1# ) (resid 66 and name HG2# ) 0.000 0.000 3.410 NOE>assign (resid 66 and name HG2# ) (resid 85 and name HG1# ) 0.000 0.000 3.580 NOE>assign (resid 66 and name HG2# ) (resid 66 and name HG11 ) 0.000 0.000 3.300 NOE>assign (resid 65 and name HG# ) (resid 66 and name HG2# ) 0.000 0.000 4.690 NOE>assign (resid 63 and name HD2 ) (resid 66 and name HG2# ) 0.000 0.000 4.280 NOE>assign (resid 66 and name HA ) (resid 66 and name HG2# ) 0.000 0.000 3.600 NOE>assign (resid 82 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 3.800 NOE>assign (resid 82 and name HB# ) (resid 324 and name HG1 ) 0.000 0.000 4.080 NOE>assign (resid 82 and name HB# ) (resid 324 and name HA ) 0.000 0.000 5.390 NOE>assign (resid 9 and name HB# ) (resid 12 and name HB# ) 0.000 0.000 4.380 NOE>assign (resid 9 and name HB# ) (resid 37 and name HB# ) 0.000 0.000 4.030 NOE>assign (resid 9 and name HB# ) (resid 38 and name HB1 ) 0.000 0.000 4.120 NOE>assign (resid 6 and name HA ) (resid 9 and name HB# ) 0.000 0.000 3.980 NOE>assign (resid 9 and name HB# ) (resid 38 and name HA ) 0.000 0.000 3.780 NOE>assign (resid 46 and name HA ) (resid 49 and name HE# ) 0.000 0.000 3.500 NOE>assign (resid 41 and name HD1 ) (resid 49 and name HE# ) 0.000 0.000 4.850 NOE>assign (resid 41 and name HA ) (resid 49 and name HE# ) 0.000 0.000 4.230 NOE>assign (resid 45 and name HA ) (resid 49 and name HE# ) 0.000 0.000 5.120 NOE>assign (resid 44 and name HB2 ) (resid 49 and name HE# ) 0.000 0.000 3.320 NOE>assign (resid 48 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.370 NOE>assign (resid 44 and name HN ) (resid 49 and name HE# ) 0.000 0.000 4.180 NOE>assign (resid 47 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.480 NOE>assign (resid 46 and name HN ) (resid 49 and name HE# ) 0.000 0.000 5.500 NOE>assign (resid 9 and name HB# ) (resid 38 and name HD1 ) 0.000 0.000 3.660 NOE>assign (resid 9 and name HB# ) (resid 38 and name HN ) 0.000 0.000 4.420 NOE>assign (resid 9 and name HB# ) (resid 12 and name HN ) 0.000 0.000 5.230 NOE>assign (resid 58 and name HZ ) (resid 82 and name HB# ) 0.000 0.000 4.400 NOE>assign (resid 58 and name HE# ) (resid 82 and name HB# ) 0.000 0.000 4.460 NOE>assign (resid 82 and name HB# ) (resid 328 and name HN ) 0.000 0.000 5.500 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.320 NOE>assign (resid 79 and name HN ) (resid 82 and name HB# ) 0.000 0.000 5.500 NOE>assign (resid 18 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.380 NOE>assign (resid 16 and name HE# ) (resid 27 and name HB# ) 0.000 0.000 3.790 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.490 NOE>assign (resid 19 and name HN ) (resid 27 and name HB# ) 0.000 0.000 5.030 NOE>assign (resid 62 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 5.410 NOE>assign (resid 66 and name HN ) (resid 66 and name HG2# ) 0.000 0.000 4.480 NOE>assign (resid 66 and name HG2# ) (resid 70 and name HN ) 0.000 0.000 5.140 NOE>assign (resid 66 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 4.560 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD2# ) 0.000 0.000 5.150 NOE>assign (resid 81 and name HB# ) (resid 328 and name HD1# ) 0.000 0.000 5.150 NOE>assign (resid 70 and name HG# ) (resid 81 and name HB# ) 0.000 0.000 3.680 NOE>assign (resid 75 and name HG1 ) (resid 81 and 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NOE>assign (resid 355 and name HD# ) (resid 378 and name HD1 ) 0.000 0.000 5.240 NOE>assign (resid 355 and name HD# ) (resid 380 and name HN ) 0.000 0.000 5.410 NOE>assign (resid 355 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.360 NOE>assign (resid 355 and name HD# ) (resid 381 and name HB# ) 0.000 0.000 3.360 NOE>assign (resid 355 and name HD# ) (resid 382 and name HN ) 0.000 0.000 5.160 NOE>assign (resid 356 and name HN ) (resid 359 and name HD# ) 0.000 0.000 5.090 NOE>assign (resid 357 and name HE2# ) (resid 360 and name HN ) 0.000 0.000 5.340 NOE>assign (resid 357 and name HE2# ) (resid 361 and name HA ) 0.000 0.000 5.340 NOE>assign (resid 358 and name HD# ) (resid 359 and name HD# ) 0.000 0.000 4.560 NOE>assign (resid 358 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 4.250 NOE>assign (resid 358 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 4.730 NOE>assign (resid 358 and name HE# ) (resid 359 and name HD# ) 0.000 0.000 5.100 NOE>assign (resid 358 and name HE# ) (resid 362 and name HD# ) 0.000 0.000 4.050 NOE>assign (resid 358 and name HE# ) (resid 385 and name HG# ) 0.000 0.000 3.960 NOE>assign (resid 358 and name HZ ) (resid 362 and name HD# ) 0.000 0.000 4.410 NOE>assign (resid 358 and name HZ ) (resid 385 and name HG# ) 0.000 0.000 3.710 NOE>assign (resid 359 and name HN ) (resid 359 and name HD# ) 0.000 0.000 3.740 NOE>assign (resid 359 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.320 NOE>assign (resid 359 and name HA ) (resid 359 and name HD# ) 0.000 0.000 3.610 NOE>assign (resid 359 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.860 NOE>assign (resid 359 and name HB2 ) (resid 362 and name HD# ) 0.000 0.000 5.440 NOE>assign (resid 359 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 4.740 NOE>assign (resid 359 and name HG ) (resid 362 and name HD# ) 0.000 0.000 5.310 NOE>assign (resid 359 and name HD# ) (resid 362 and name HD# ) 0.000 0.000 3.530 NOE>assign (resid 359 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.040 NOE>assign (resid 359 and name HD# ) (resid 371 and name HA ) 0.000 0.000 4.390 NOE>assign (resid 359 and name HD# ) (resid 371 and name HE21 ) 0.000 0.000 4.750 NOE>assign (resid 359 and name HD# ) (resid 375 and name HG1 ) 0.000 0.000 4.320 NOE>assign (resid 359 and name HD# ) (resid 376 and name HN ) 0.000 0.000 5.440 NOE>assign (resid 359 and name HD# ) (resid 378 and name HA ) 0.000 0.000 4.340 NOE>assign (resid 359 and name HD# ) (resid 381 and name HN ) 0.000 0.000 4.540 NOE>assign (resid 360 and name HN ) (resid 362 and name HD# ) 0.000 0.000 5.440 NOE>assign (resid 361 and name HB# ) (resid 362 and name HD# ) 0.000 0.000 4.970 NOE>assign (resid 362 and name HN ) (resid 362 and name HD# ) 0.000 0.000 3.750 NOE>assign (resid 362 and name HA ) (resid 362 and name HD# ) 0.000 0.000 3.740 NOE>assign (resid 362 and name HB1 ) (resid 362 and name HD# ) 0.000 0.000 3.050 NOE>assign (resid 362 and name HG ) (resid 385 and name HG# ) 0.000 0.000 3.720 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG2 ) 0.000 0.000 5.120 NOE>assign (resid 362 and name HD# ) (resid 363 and name HG1 ) 0.000 0.000 5.440 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD2 ) 0.000 0.000 4.170 NOE>assign (resid 362 and name HD# ) (resid 363 and name HD1 ) 0.000 0.000 4.410 NOE>assign (resid 362 and name HD# ) (resid 366 and name HB ) 0.000 0.000 4.670 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG2# ) 0.000 0.000 3.170 NOE>assign (resid 362 and name HD# ) (resid 366 and name HG11 ) 0.000 0.000 5.440 NOE>assign (resid 362 and name HD# ) (resid 366 and name HD1# ) 0.000 0.000 3.950 NOE>assign (resid 362 and name HD# ) (resid 367 and name HN ) 0.000 0.000 4.770 NOE>assign (resid 362 and name HD# ) (resid 367 and name HA ) 0.000 0.000 4.130 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB2 ) 0.000 0.000 4.050 NOE>assign (resid 362 and name HD# ) (resid 367 and name HB1 ) 0.000 0.000 5.400 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG2 ) 0.000 0.000 5.130 NOE>assign (resid 362 and name HD# ) (resid 367 and name HG1 ) 0.000 0.000 4.420 NOE>assign (resid 362 and name HD# ) (resid 367 and name HE22 ) 0.000 0.000 5.440 NOE>assign (resid 362 and name HD# ) (resid 368 and name HN ) 0.000 0.000 5.440 NOE>assign (resid 362 and name HD# ) (resid 370 and name HN ) 0.000 0.000 5.240 NOE>assign (resid 362 and name HD# ) (resid 370 and name HA ) 0.000 0.000 5.440 NOE>assign (resid 362 and name HD# ) (resid 370 and name HB ) 0.000 0.000 4.600 NOE>assign (resid 362 and name HD# ) (resid 370 and name HG# ) 0.000 0.000 3.490 NOE>assign (resid 362 and name HD# ) (resid 371 and name HN ) 0.000 0.000 5.440 NOE>assign (resid 362 and name HD# ) (resid 385 and name HG# ) 0.000 0.000 3.100 NOE>assign (resid 366 and name HN ) (resid 388 and name HD# ) 0.000 0.000 5.300 NOE>assign (resid 366 and name HA ) (resid 369 and name HB# ) 0.000 0.000 3.980 NOE>assign (resid 366 and name HA ) (resid 369 and name HG# ) 0.000 0.000 4.150 NOE>assign (resid 366 and name HG2# ) (resid 385 and name HG# ) 0.000 0.000 3.570 NOE>assign (resid 369 and name HB# ) (resid 369 and name HG# ) 0.000 0.000 2.360 NOE>assign (resid 369 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 3.490 NOE>assign (resid 369 and name HG# ) (resid 388 and name HD# ) 0.000 0.000 3.070 NOE>assign (resid 369 and name HD# ) (resid 388 and name HD# ) 0.000 0.000 3.520 NOE>assign (resid 370 and name HG# ) (resid 374 and name HD# ) 0.000 0.000 3.520 NOE>assign (resid 371 and name HA ) (resid 374 and name HD# ) 0.000 0.000 3.850 NOE>assign (resid 374 and name HA ) (resid 374 and name HD# ) 0.000 0.000 4.090 NOE>assign (resid 374 and name HB# ) (resid 374 and name HD# ) 0.000 0.000 3.320 NOE>assign (resid 377 and name HB# ) (resid 379 and name HN ) 0.000 0.000 4.420 NOE>assign (resid 377 and name HB# ) (resid 380 and name HN ) 0.000 0.000 4.130 NOE>assign (resid 377 and name HB# ) (resid 380 and name HB# ) 0.000 0.000 5.340 NOE>assign (resid 381 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.180 NOE>assign (resid 382 and name HA ) (resid 385 and name HG# ) 0.000 0.000 4.000 NOE>assign (resid 385 and name HN ) (resid 385 and name HG# ) 0.000 0.000 3.280 NOE>assign (resid 385 and name HA ) (resid 388 and name HB# ) 0.000 0.000 4.410 NOE>assign (resid 385 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.690 NOE>assign (resid 385 and name HG# ) (resid 386 and name HN ) 0.000 0.000 4.000 NOE>assign (resid 385 and name HG# ) (resid 386 and name HA ) 0.000 0.000 4.640 NOE>assign (resid 385 and name HG# ) (resid 386 and name HB2 ) 0.000 0.000 5.440 NOE>assign (resid 385 and name HG# ) (resid 389 and name HD# ) 0.000 0.000 4.190 NOE>assign (resid 387 and name HN ) (resid 388 and name HB# ) 0.000 0.000 5.340 NOE>assign (resid 388 and name HN ) (resid 388 and name HB# ) 0.000 0.000 3.200 NOE>assign (resid 388 and name HN ) (resid 388 and name HD# ) 0.000 0.000 3.530 NOE>assign (resid 388 and name HA ) (resid 388 and name HD# ) 0.000 0.000 3.090 NOE>assign (resid 388 and name HB# ) (resid 388 and name HD# ) 0.000 0.000 2.720 NOE>assign (resid 388 and name HD# ) (resid 389 and name HN ) 0.000 0.000 4.950 NOE>assign (resid 390 and name HB# ) (resid 390 and name HD# ) 0.000 0.000 2.960 NOE>assign (resid 391 and name HN ) (resid 391 and name HB# ) 0.000 0.000 3.660 NOE>assign (resid 391 and name HN ) (resid 392 and name HD# ) 0.000 0.000 5.350 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 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN> (segi " " and resi 6 and name ca ) SELRPN> (segi " " and resi 6 and name c ) SELRPN> (segi " " and resi 7 and name n ) force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN> (segi " " and resi 7 and name n ) SELRPN> (segi " " and resi 7 and name ca ) SELRPN> (segi " " and resi 7 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN> (segi " " and resi 7 and name ca ) SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) SELRPN> (segi " " and resi 10 and name ca ) SELRPN> (segi " " and resi 10 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN> (segi " " and resi 10 and name ca ) SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN> (segi " " and resi 12 and name ca ) SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN> (segi " " and resi 13 and name n ) SELRPN> (segi " " and resi 13 and name ca ) SELRPN> (segi " " and resi 13 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN> (segi " " and resi 13 and name ca ) SELRPN> (segi " " and resi 13 and name c ) SELRPN> (segi " " and resi 14 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN> (segi " " and resi 14 and name n ) SELRPN> (segi " " and resi 14 and name ca ) SELRPN> (segi " " and resi 14 and name c ) force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN> (segi " " and resi 14 and name ca ) SELRPN> (segi " " and resi 14 and name c ) SELRPN> (segi " " and resi 15 and name n ) force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN> (segi " " and resi 15 and name n ) SELRPN> (segi " " and resi 15 and name ca ) SELRPN> (segi " " and resi 15 and name c ) force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN> (segi " " and resi 15 and name ca ) SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN> (segi " " and resi 24 and name ca ) SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN> (segi " " and resi 25 and name ca ) SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN> (segi " " and resi 26 and name ca ) SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN> (segi " " and resi 42 and name ca ) SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN> (segi " " and resi 45 and name ca ) SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN> (segi " " and resi 52 and name ca ) SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN> (segi " " and resi 53 and name ca ) SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN> (segi " " and resi 54 and name ca ) SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN> (segi " " and resi 55 and name n ) SELRPN> (segi " " and resi 55 and name ca ) SELRPN> (segi " " and resi 55 and name c ) force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN> (segi " " and resi 55 and name ca ) SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN> (segi " " and resi 56 and name ca ) SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN> (segi " " and resi 59 and name ca ) SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) force-constant= 1 -27 19 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 97 PRO PSI 132.2 154.9 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 98 PRO PSI -46.0 -28.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 99 GLU PHI -76.0 -56.0 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN> (segi " " and resi 65 and name ca ) SELRPN> (segi " " and resi 65 and name c ) SELRPN> (segi " " and resi 66 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN> (segi " " and resi 66 and name n ) SELRPN> (segi " " and resi 66 and name ca ) SELRPN> (segi " " and resi 66 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN> (segi " " and resi 66 and name ca ) SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) SELRPN> (segi " " and resi 68 and name ca ) SELRPN> (segi " " and resi 68 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN> (segi " " and resi 68 and name ca ) SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN> (segi " " and resi 72 and name ca ) SELRPN> (segi " " and resi 72 and name c ) SELRPN> (segi " " and resi 73 and name n ) force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) SELRPN> (segi " " and resi 79 and name n ) force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN> (segi " " and resi 79 and name n ) SELRPN> (segi " " and resi 79 and name ca ) SELRPN> (segi " " and resi 79 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN> (segi " " and resi 79 and name ca ) SELRPN> (segi " " and resi 79 and name c ) SELRPN> (segi " " and resi 80 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN> (segi " " and resi 84 and name ca ) SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN> (segi " " and resi 87 and name ca ) SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) SELRPN> (segi " " and resi 89 and name n ) force-constant= 1 -26 29 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: #second molecule DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name n ) SELRPN> (segi " " and resi 306 and name ca ) SELRPN> (segi " " and resi 306 and name c ) SELRPN> (segi " " and resi 307 and name n ) force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN> (segi " " and resi 307 and name n ) SELRPN> (segi " " and resi 307 and name ca ) SELRPN> (segi " " and resi 307 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN> (segi " " and resi 307 and name ca ) SELRPN> (segi " " and resi 307 and name c ) SELRPN> (segi " " and resi 308 and name n ) force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN> (segi " " and resi 308 and name n ) SELRPN> (segi " " and resi 308 and name ca ) SELRPN> (segi " " and resi 308 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN> (segi " " and resi 308 and name ca ) SELRPN> (segi " " and resi 308 and name c ) SELRPN> (segi " " and resi 309 and name n ) force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN> (segi " " and resi 309 and name n ) SELRPN> (segi " " and resi 309 and name ca ) SELRPN> (segi " " and resi 309 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN> (segi " " and resi 309 and name ca ) SELRPN> (segi " " and resi 309 and name c ) SELRPN> (segi " " and resi 310 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN> (segi " " and resi 310 and name n ) SELRPN> (segi " " and resi 310 and name ca ) SELRPN> (segi " " and resi 310 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN> (segi " " and resi 310 and name ca ) SELRPN> (segi " " and resi 310 and name c ) SELRPN> (segi " " and resi 311 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN> (segi " " and resi 311 and name n ) SELRPN> (segi " " and resi 311 and name ca ) SELRPN> (segi " " and resi 311 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN> (segi " " and resi 311 and name ca ) SELRPN> (segi " " and resi 311 and name c ) SELRPN> (segi " " and resi 312 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN> (segi " " and resi 312 and name n ) SELRPN> (segi " " and resi 312 and name ca ) SELRPN> (segi " " and resi 312 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN> (segi " " and resi 312 and name ca ) SELRPN> (segi " " and resi 312 and name c ) SELRPN> (segi " " and resi 313 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN> (segi " " and resi 313 and name n ) SELRPN> (segi " " and resi 313 and name ca ) SELRPN> (segi " " and resi 313 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN> (segi " " and resi 313 and name ca ) SELRPN> (segi " " and resi 313 and name c ) SELRPN> (segi " " and resi 314 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN> (segi " " and resi 314 and name n ) SELRPN> (segi " " and resi 314 and name ca ) SELRPN> (segi " " and resi 314 and name c ) force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN> (segi " " and resi 314 and name ca ) SELRPN> (segi " " and resi 314 and name c ) SELRPN> (segi " " and resi 315 and name n ) force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN> (segi " " and resi 315 and name n ) SELRPN> (segi " " and resi 315 and name ca ) SELRPN> (segi " " and resi 315 and name c ) force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN> (segi " " and resi 315 and name ca ) SELRPN> (segi " " and resi 315 and name c ) SELRPN> (segi " " and resi 316 and name n ) force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN> (segi " " and resi 316 and name n ) SELRPN> (segi " " and resi 316 and name ca ) SELRPN> (segi " " and resi 316 and name c ) force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN> (segi " " and resi 316 and name ca ) SELRPN> (segi " " and resi 316 and name c ) SELRPN> (segi " " and resi 317 and name n ) force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN> (segi " " and resi 317 and name n ) SELRPN> (segi " " and resi 317 and name ca ) SELRPN> (segi " " and resi 317 and name c ) force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN> (segi " " and resi 317 and name ca ) SELRPN> (segi " " and resi 317 and name c ) SELRPN> (segi " " and resi 318 and name n ) force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN> (segi " " and resi 318 and name n ) SELRPN> (segi " " and resi 318 and name ca ) SELRPN> (segi " " and resi 318 and name c ) force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN> (segi " " and resi 318 and name ca ) SELRPN> (segi " " and resi 318 and name c ) SELRPN> (segi " " and resi 319 and name n ) force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN> (segi " " and resi 320 and name n ) SELRPN> (segi " " and resi 320 and name ca ) SELRPN> (segi " " and resi 320 and name c ) force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN> (segi " " and resi 320 and name ca ) SELRPN> (segi " " and resi 320 and name c ) SELRPN> (segi " " and resi 321 and name n ) force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN> (segi " " and resi 321 and name n ) SELRPN> (segi " " and resi 321 and name ca ) SELRPN> (segi " " and resi 321 and name c ) force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN> (segi " " and resi 321 and name ca ) SELRPN> (segi " " and resi 321 and name c ) SELRPN> (segi " " and resi 322 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN> (segi " " and resi 322 and name n ) SELRPN> (segi " " and resi 322 and name ca ) SELRPN> (segi " " and resi 322 and name c ) force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN> (segi " " and resi 322 and name ca ) SELRPN> (segi " " and resi 322 and name c ) SELRPN> (segi " " and resi 323 and name n ) force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN> (segi " " and resi 324 and name ca ) SELRPN> (segi " " and resi 324 and name c ) SELRPN> (segi " " and resi 325 and name n ) force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN> (segi " " and resi 325 and name n ) SELRPN> (segi " " and resi 325 and name ca ) SELRPN> (segi " " and resi 325 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN> (segi " " and resi 325 and name ca ) SELRPN> (segi " " and resi 325 and name c ) SELRPN> (segi " " and resi 326 and name n ) force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN> (segi " " and resi 326 and name n ) SELRPN> (segi " " and resi 326 and name ca ) SELRPN> (segi " " and resi 326 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN> (segi " " and resi 326 and name ca ) SELRPN> (segi " " and resi 326 and name c ) SELRPN> (segi " " and resi 327 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN> (segi " " and resi 327 and name n ) SELRPN> (segi " " and resi 327 and name ca ) SELRPN> (segi " " and resi 327 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN> (segi " " and resi 327 and name ca ) SELRPN> (segi " " and resi 327 and name c ) SELRPN> (segi " " and resi 328 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN> (segi " " and resi 328 and name n ) SELRPN> (segi " " and resi 328 and name ca ) SELRPN> (segi " " and resi 328 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN> (segi " " and resi 328 and name ca ) SELRPN> (segi " " and resi 328 and name c ) SELRPN> (segi " " and resi 329 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN> (segi " " and resi 329 and name n ) SELRPN> (segi " " and resi 329 and name ca ) SELRPN> (segi " " and resi 329 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN> (segi " " and resi 329 and name ca ) SELRPN> (segi " " and resi 329 and name c ) SELRPN> (segi " " and resi 330 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN> (segi " " and resi 330 and name n ) SELRPN> (segi " " and resi 330 and name ca ) SELRPN> (segi " " and resi 330 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN> (segi " " and resi 330 and name ca ) SELRPN> (segi " " and resi 330 and name c ) SELRPN> (segi " " and resi 331 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN> (segi " " and resi 331 and name n ) SELRPN> (segi " " and resi 331 and name ca ) SELRPN> (segi " " and resi 331 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN> (segi " " and resi 331 and name ca ) SELRPN> (segi " " and resi 331 and name c ) SELRPN> (segi " " and resi 332 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN> (segi " " and resi 332 and name n ) SELRPN> (segi " " and resi 332 and name ca ) SELRPN> (segi " " and resi 332 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN> (segi " " and resi 332 and name ca ) SELRPN> (segi " " and resi 332 and name c ) SELRPN> (segi " " and resi 333 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN> (segi " " and resi 333 and name n ) SELRPN> (segi " " and resi 333 and name ca ) SELRPN> (segi " " and resi 333 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN> (segi " " and resi 333 and name ca ) SELRPN> (segi " " and resi 333 and name c ) SELRPN> (segi " " and resi 334 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN> (segi " " and resi 334 and name n ) SELRPN> (segi " " and resi 334 and name ca ) SELRPN> (segi " " and resi 334 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN> (segi " " and resi 334 and name ca ) SELRPN> (segi " " and resi 334 and name c ) SELRPN> (segi " " and resi 335 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN> (segi " " and resi 335 and name n ) SELRPN> (segi " " and resi 335 and name ca ) SELRPN> (segi " " and resi 335 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN> (segi " " and resi 335 and name ca ) SELRPN> (segi " " and resi 335 and name c ) SELRPN> (segi " " and resi 336 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN> (segi " " and resi 336 and name n ) SELRPN> (segi " " and resi 336 and name ca ) SELRPN> (segi " " and resi 336 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN> (segi " " and resi 336 and name ca ) SELRPN> (segi " " and resi 336 and name c ) SELRPN> (segi " " and resi 337 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN> (segi " " and resi 337 and name n ) SELRPN> (segi " " and resi 337 and name ca ) SELRPN> (segi " " and resi 337 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN> (segi " " and resi 337 and name ca ) SELRPN> (segi " " and resi 337 and name c ) SELRPN> (segi " " and resi 338 and name n ) force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN> (segi " " and resi 342 and name n ) SELRPN> (segi " " and resi 342 and name ca ) SELRPN> (segi " " and resi 342 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN> (segi " " and resi 342 and name ca ) SELRPN> (segi " " and resi 342 and name c ) SELRPN> (segi " " and resi 343 and name n ) force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN> (segi " " and resi 343 and name n ) SELRPN> (segi " " and resi 343 and name ca ) SELRPN> (segi " " and resi 343 and name c ) force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN> (segi " " and resi 343 and name ca ) SELRPN> (segi " " and resi 343 and name c ) SELRPN> (segi " " and resi 344 and name n ) force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN> (segi " " and resi 345 and name n ) SELRPN> (segi " " and resi 345 and name ca ) SELRPN> (segi " " and resi 345 and name c ) force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN> (segi " " and resi 345 and name ca ) SELRPN> (segi " " and resi 345 and name c ) SELRPN> (segi " " and resi 346 and name n ) force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN> (segi " " and resi 346 and name n ) SELRPN> (segi " " and resi 346 and name ca ) SELRPN> (segi " " and resi 346 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN> (segi " " and resi 346 and name ca ) SELRPN> (segi " " and resi 346 and name c ) SELRPN> (segi " " and resi 347 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN> (segi " " and resi 347 and name n ) SELRPN> (segi " " and resi 347 and name ca ) SELRPN> (segi " " and resi 347 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN> (segi " " and resi 347 and name ca ) SELRPN> (segi " " and resi 347 and name c ) SELRPN> (segi " " and resi 348 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN> (segi " " and resi 348 and name n ) SELRPN> (segi " " and resi 348 and name ca ) SELRPN> (segi " " and resi 348 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN> (segi " " and resi 348 and name ca ) SELRPN> (segi " " and resi 348 and name c ) SELRPN> (segi " " and resi 349 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN> (segi " " and resi 349 and name n ) SELRPN> (segi " " and resi 349 and name ca ) SELRPN> (segi " " and resi 349 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN> (segi " " and resi 349 and name ca ) SELRPN> (segi " " and resi 349 and name c ) SELRPN> (segi " " and resi 350 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN> (segi " " and resi 350 and name n ) SELRPN> (segi " " and resi 350 and name ca ) SELRPN> (segi " " and resi 350 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN> (segi " " and resi 350 and name ca ) SELRPN> (segi " " and resi 350 and name c ) SELRPN> (segi " " and resi 351 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN> (segi " " and resi 351 and name n ) SELRPN> (segi " " and resi 351 and name ca ) SELRPN> (segi " " and resi 351 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN> (segi " " and resi 351 and name ca ) SELRPN> (segi " " and resi 351 and name c ) SELRPN> (segi " " and resi 352 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN> (segi " " and resi 352 and name n ) SELRPN> (segi " " and resi 352 and name ca ) SELRPN> (segi " " and resi 352 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN> (segi " " and resi 352 and name ca ) SELRPN> (segi " " and resi 352 and name c ) SELRPN> (segi " " and resi 353 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN> (segi " " and resi 353 and name n ) SELRPN> (segi " " and resi 353 and name ca ) SELRPN> (segi " " and resi 353 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN> (segi " " and resi 353 and name ca ) SELRPN> (segi " " and resi 353 and name c ) SELRPN> (segi " " and resi 354 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN> (segi " " and resi 354 and name n ) SELRPN> (segi " " and resi 354 and name ca ) SELRPN> (segi " " and resi 354 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN> (segi " " and resi 354 and name ca ) SELRPN> (segi " " and resi 354 and name c ) SELRPN> (segi " " and resi 355 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN> (segi " " and resi 355 and name n ) SELRPN> (segi " " and resi 355 and name ca ) SELRPN> (segi " " and resi 355 and name c ) force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN> (segi " " and resi 355 and name ca ) SELRPN> (segi " " and resi 355 and name c ) SELRPN> (segi " " and resi 356 and name n ) force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN> (segi " " and resi 356 and name n ) SELRPN> (segi " " and resi 356 and name ca ) SELRPN> (segi " " and resi 356 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN> (segi " " and resi 356 and name ca ) SELRPN> (segi " " and resi 356 and name c ) SELRPN> (segi " " and resi 357 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN> (segi " " and resi 357 and name n ) SELRPN> (segi " " and resi 357 and name ca ) SELRPN> (segi " " and resi 357 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN> (segi " " and resi 357 and name ca ) SELRPN> (segi " " and resi 357 and name c ) SELRPN> (segi " " and resi 358 and name n ) force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN> (segi " " and resi 358 and name n ) SELRPN> (segi " " and resi 358 and name ca ) SELRPN> (segi " " and resi 358 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN> (segi " " and resi 358 and name ca ) SELRPN> (segi " " and resi 358 and name c ) SELRPN> (segi " " and resi 359 and name n ) force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN> (segi " " and resi 359 and name n ) SELRPN> (segi " " and resi 359 and name ca ) SELRPN> (segi " " and resi 359 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN> (segi " " and resi 359 and name ca ) SELRPN> (segi " " and resi 359 and name c ) SELRPN> (segi " " and resi 360 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN> (segi " " and resi 360 and name n ) SELRPN> (segi " " and resi 360 and name ca ) SELRPN> (segi " " and resi 360 and name c ) force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN> (segi " " and resi 360 and name ca ) SELRPN> (segi " " and resi 360 and name c ) SELRPN> (segi " " and resi 361 and name n ) force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name ca ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #397 and name c ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) force-constant= 1 143.55 11.35 2 DIHEDRAL>assign SELRPN> (segi " " and resi #398 and name n ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name ca ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #398 and name c ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi 1 and name n ) force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name n ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name ca ) %CSTRAN-ERR: selection has to contain exactly one atom. SELRPN> (segi " " and resi #399 and name c ) %CSTRAN-ERR: selection has to contain exactly one atom. force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name n ) SELRPN> (segi " " and resi 365 and name ca ) SELRPN> (segi " " and resi 365 and name c ) SELRPN> (segi " " and resi 366 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN> (segi " " and resi 366 and name n ) SELRPN> (segi " " and resi 366 and name ca ) SELRPN> (segi " " and resi 366 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN> (segi " " and resi 366 and name ca ) SELRPN> (segi " " and resi 366 and name c ) SELRPN> (segi " " and resi 367 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN> (segi " " and resi 367 and name n ) SELRPN> (segi " " and resi 367 and name ca ) SELRPN> (segi " " and resi 367 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN> (segi " " and resi 367 and name ca ) SELRPN> (segi " " and resi 367 and name c ) SELRPN> (segi " " and resi 368 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN> (segi " " and resi 368 and name n ) SELRPN> (segi " " and resi 368 and name ca ) SELRPN> (segi " " and resi 368 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN> (segi " " and resi 368 and name ca ) SELRPN> (segi " " and resi 368 and name c ) SELRPN> (segi " " and resi 369 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN> (segi " " and resi 369 and name n ) SELRPN> (segi " " and resi 369 and name ca ) SELRPN> (segi " " and resi 369 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN> (segi " " and resi 369 and name ca ) SELRPN> (segi " " and resi 369 and name c ) SELRPN> (segi " " and resi 370 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN> (segi " " and resi 370 and name n ) SELRPN> (segi " " and resi 370 and name ca ) SELRPN> (segi " " and resi 370 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN> (segi " " and resi 370 and name ca ) SELRPN> (segi " " and resi 370 and name c ) SELRPN> (segi " " and resi 371 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN> (segi " " and resi 371 and name n ) SELRPN> (segi " " and resi 371 and name ca ) SELRPN> (segi " " and resi 371 and name c ) force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN> (segi " " and resi 371 and name ca ) SELRPN> (segi " " and resi 371 and name c ) SELRPN> (segi " " and resi 372 and name n ) force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN> (segi " " and resi 372 and name n ) SELRPN> (segi " " and resi 372 and name ca ) SELRPN> (segi " " and resi 372 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN> (segi " " and resi 372 and name ca ) SELRPN> (segi " " and resi 372 and name c ) SELRPN> (segi " " and resi 373 and name n ) force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN> (segi " " and resi 376 and name n ) SELRPN> (segi " " and resi 376 and name ca ) SELRPN> (segi " " and resi 376 and name c ) force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN> (segi " " and resi 376 and name ca ) SELRPN> (segi " " and resi 376 and name c ) SELRPN> (segi " " and resi 377 and name n ) force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN> (segi " " and resi 378 and name ca ) SELRPN> (segi " " and resi 378 and name c ) SELRPN> (segi " " and resi 379 and name n ) force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN> (segi " " and resi 379 and name n ) SELRPN> (segi " " and resi 379 and name ca ) SELRPN> (segi " " and resi 379 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN> (segi " " and resi 379 and name ca ) SELRPN> (segi " " and resi 379 and name c ) SELRPN> (segi " " and resi 380 and name n ) force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN> (segi " " and resi 380 and name n ) SELRPN> (segi " " and resi 380 and name ca ) SELRPN> (segi " " and resi 380 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN> (segi " " and resi 380 and name ca ) SELRPN> (segi " " and resi 380 and name c ) SELRPN> (segi " " and resi 381 and name n ) force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN> (segi " " and resi 381 and name n ) SELRPN> (segi " " and resi 381 and name ca ) SELRPN> (segi " " and resi 381 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN> (segi " " and resi 381 and name ca ) SELRPN> (segi " " and resi 381 and name c ) SELRPN> (segi " " and resi 382 and name n ) force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN> (segi " " and resi 382 and name n ) SELRPN> (segi " " and resi 382 and name ca ) SELRPN> (segi " " and resi 382 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN> (segi " " and resi 382 and name ca ) SELRPN> (segi " " and resi 382 and name c ) SELRPN> (segi " " and resi 383 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN> (segi " " and resi 383 and name n ) SELRPN> (segi " " and resi 383 and name ca ) SELRPN> (segi " " and resi 383 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN> (segi " " and resi 383 and name ca ) SELRPN> (segi " " and resi 383 and name c ) SELRPN> (segi " " and resi 384 and name n ) force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN> (segi " " and resi 384 and name n ) SELRPN> (segi " " and resi 384 and name ca ) SELRPN> (segi " " and resi 384 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN> (segi " " and resi 384 and name ca ) SELRPN> (segi " " and resi 384 and name c ) SELRPN> (segi " " and resi 385 and name n ) force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN> (segi " " and resi 385 and name n ) SELRPN> (segi " " and resi 385 and name ca ) SELRPN> (segi " " and resi 385 and name c ) force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN> (segi " " and resi 385 and name ca ) SELRPN> (segi " " and resi 385 and name c ) SELRPN> (segi " " and resi 386 and name n ) force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN> (segi " " and resi 386 and name n ) SELRPN> (segi " " and resi 386 and name ca ) SELRPN> (segi " " and resi 386 and name c ) force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN> (segi " " and resi 386 and name ca ) SELRPN> (segi " " and resi 386 and name c ) SELRPN> (segi " " and resi 387 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN> (segi " " and resi 387 and name n ) SELRPN> (segi " " and resi 387 and name ca ) SELRPN> (segi " " and resi 387 and name c ) force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN> (segi " " and resi 387 and name ca ) SELRPN> (segi " " and resi 387 and name c ) SELRPN> (segi " " and resi 388 and name n ) force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN> (segi " " and resi 388 and name n ) SELRPN> (segi " " and resi 388 and name ca ) SELRPN> (segi " " and resi 388 and name c ) force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN> (segi " " and resi 388 and name ca ) SELRPN> (segi " " and resi 388 and name c ) SELRPN> (segi " " and resi 389 and name n ) force-constant= 1 -26 29 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> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end CONS> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>evaluate ($accept = 0) X-PLOR> X-PLOR>print threshold=$accept.noe 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 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.999 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.779 E(NOE)= 30.334 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.987 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.767 E(NOE)= 29.451 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 2 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 2 of 4063 NOEs X-PLOR>evaluate ($v_noe = $violations) X-PLOR>print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.999 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.779 E(NOE)= 30.334 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.987 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.767 E(NOE)= 29.451 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 2 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 2 of 4063 NOEs X-PLOR>evaluate ($v_noe_0.5 = $violations) X-PLOR>print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.999 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.779 E(NOE)= 30.334 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.987 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.767 E(NOE)= 29.451 NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 2 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 2 of 4063 NOEs X-PLOR>evaluate ($v_noe_0.4 = $violations) X-PLOR>print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.999 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.779 E(NOE)= 30.334 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.987 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.767 E(NOE)= 29.451 NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 2 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 2 of 4063 NOEs X-PLOR>evaluate ($v_noe_0.3 = $violations) 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 171 ========== set-i-atoms 62 LEU HN set-j-atoms 66 ILE HG21 66 ILE HG22 66 ILE HG23 R= 5.642 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.232 E(NOE)= 2.692 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 5.041 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.251 E(NOE)= 3.145 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.999 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.779 E(NOE)= 30.334 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.722 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.222 E(NOE)= 2.469 ========== spectrum 1 restraint 1629 ========== set-i-atoms 50 LEU HB1 50 LEU HB2 set-j-atoms 336 ARG HN R= 5.211 NOE= 0.00 (- 0.00/+ 5.01) Delta= -0.201 E(NOE)= 2.025 ========== spectrum 1 restraint 1820 ========== set-i-atoms 362 LEU HN set-j-atoms 366 ILE HG21 366 ILE HG22 366 ILE HG23 R= 5.650 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.240 E(NOE)= 2.888 ========== spectrum 1 restraint 2568 ========== set-i-atoms 327 ALA HA set-j-atoms 330 GLN HB1 R= 4.500 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.210 E(NOE)= 2.195 ========== spectrum 1 restraint 2583 ========== set-i-atoms 339 LEU HG set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.042 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.252 E(NOE)= 3.165 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.260 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.200 E(NOE)= 2.006 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.468 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.258 E(NOE)= 3.327 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.987 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.767 E(NOE)= 29.451 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.721 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.221 E(NOE)= 2.448 ========== spectrum 1 restraint 3278 ========== set-i-atoms 36 ARG HN set-j-atoms 350 LEU HB1 350 LEU HB2 R= 5.221 NOE= 0.00 (- 0.00/+ 5.01) Delta= -0.211 E(NOE)= 2.218 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 13 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 13 of 4063 NOEs X-PLOR>evaluate ($v_noe_0.2 = $violations) 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 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.407 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.197 E(NOE)= 1.948 ========== spectrum 1 restraint 150 ========== set-i-atoms 46 LYS HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 3.616 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 157 ========== set-i-atoms 47 GLU HN set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 5.608 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 171 ========== set-i-atoms 62 LEU HN set-j-atoms 66 ILE HG21 66 ILE HG22 66 ILE HG23 R= 5.642 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.232 E(NOE)= 2.692 ========== spectrum 1 restraint 235 ========== set-i-atoms 10 ARG HD2 set-j-atoms 13 PHE HE1 13 PHE HE2 R= 5.607 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.286 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.156 E(NOE)= 1.215 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 3.968 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.128 E(NOE)= 0.820 ========== spectrum 1 restraint 401 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 4.284 NOE= 0.00 (- 0.00/+ 4.18) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 412 ========== set-i-atoms 30 GLN HA set-j-atoms 33 GLU HG1 R= 5.300 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.160 E(NOE)= 1.283 ========== spectrum 1 restraint 459 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD1 R= 5.543 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.173 E(NOE)= 1.494 ========== spectrum 1 restraint 549 ========== set-i-atoms 44 ARG HB2 set-j-atoms 49 MET HG2 R= 5.441 NOE= 0.00 (- 0.00/+ 5.27) Delta= -0.171 E(NOE)= 1.467 ========== spectrum 1 restraint 626 ========== set-i-atoms 56 GLU HB1 56 GLU HB2 set-j-atoms 338 TRP HH2 R= 5.629 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.129 E(NOE)= 0.837 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.127 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.189 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 960 ========== set-i-atoms 12 ARG HD1 12 ARG HD2 set-j-atoms 34 LEU HD11 34 LEU HD12 34 LEU HD13 R= 4.702 NOE= 0.00 (- 0.00/+ 4.59) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 5.041 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.251 E(NOE)= 3.145 ========== spectrum 1 restraint 962 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.071 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.171 E(NOE)= 1.467 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.251 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.191 E(NOE)= 1.833 ========== spectrum 1 restraint 1018 ========== set-i-atoms 63 PRO HB2 set-j-atoms 66 ILE HG12 R= 5.596 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.999 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.779 E(NOE)= 30.334 ========== spectrum 1 restraint 1178 ========== set-i-atoms 65 GLU HA set-j-atoms 68 ALA HN R= 3.935 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.145 E(NOE)= 1.050 ========== spectrum 1 restraint 1300 ========== set-i-atoms 25 GLN HN set-j-atoms 25 GLN HG2 R= 4.509 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.169 E(NOE)= 1.431 ========== spectrum 1 restraint 1385 ========== set-i-atoms 52 LEU HN set-j-atoms 52 LEU HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.722 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.222 E(NOE)= 2.469 ========== spectrum 1 restraint 1538 ========== set-i-atoms 58 PHE HE1 58 PHE HE2 set-j-atoms 324 PRO HG1 R= 4.795 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 1629 ========== set-i-atoms 50 LEU HB1 50 LEU HB2 set-j-atoms 336 ARG HN R= 5.211 NOE= 0.00 (- 0.00/+ 5.01) Delta= -0.201 E(NOE)= 2.025 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.930 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 1800 ========== set-i-atoms 346 LYS HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 3.614 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 1807 ========== set-i-atoms 347 GLU HN set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.621 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.141 E(NOE)= 0.989 ========== spectrum 1 restraint 1820 ========== set-i-atoms 362 LEU HN set-j-atoms 366 ILE HG21 366 ILE HG22 366 ILE HG23 R= 5.650 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.240 E(NOE)= 2.888 ========== spectrum 1 restraint 1895 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.064 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.164 E(NOE)= 1.349 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 3.967 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.307 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.167 E(NOE)= 1.397 ========== spectrum 1 restraint 2109 ========== set-i-atoms 333 GLU HA set-j-atoms 336 ARG HD1 R= 5.532 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.162 E(NOE)= 1.308 ========== spectrum 1 restraint 2196 ========== set-i-atoms 344 ARG HB2 set-j-atoms 349 MET HG2 R= 5.449 NOE= 0.00 (- 0.00/+ 5.27) Delta= -0.179 E(NOE)= 1.603 ========== spectrum 1 restraint 2334 ========== set-i-atoms 363 PRO HB2 set-j-atoms 366 ILE HG12 R= 5.593 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 2406 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 371 GLN HB1 371 GLN HB2 R= 4.127 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.137 E(NOE)= 0.944 ========== spectrum 1 restraint 2568 ========== set-i-atoms 327 ALA HA set-j-atoms 330 GLN HB1 R= 4.500 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.210 E(NOE)= 2.195 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.194 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 2582 ========== set-i-atoms 312 ARG HD1 312 ARG HD2 set-j-atoms 334 LEU HD11 334 LEU HD12 334 LEU HD13 R= 4.700 NOE= 0.00 (- 0.00/+ 4.59) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 2583 ========== set-i-atoms 339 LEU HG set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.042 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.252 E(NOE)= 3.165 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.260 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.200 E(NOE)= 2.006 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.468 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.258 E(NOE)= 3.327 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.987 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.767 E(NOE)= 29.451 ========== spectrum 1 restraint 2799 ========== set-i-atoms 365 GLU HA set-j-atoms 368 ALA HN R= 3.929 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 2923 ========== set-i-atoms 325 GLN HN set-j-atoms 325 GLN HG2 R= 4.509 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.169 E(NOE)= 1.435 ========== spectrum 1 restraint 2961 ========== set-i-atoms 322 THR HG21 322 THR HG22 322 THR HG23 set-j-atoms 330 GLN HE22 R= 5.471 NOE= 0.00 (- 0.00/+ 5.31) Delta= -0.161 E(NOE)= 1.303 ========== spectrum 1 restraint 3008 ========== set-i-atoms 352 LEU HN set-j-atoms 352 LEU HB1 R= 3.582 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.721 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.221 E(NOE)= 2.448 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.342 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 3176 ========== set-i-atoms 24 PRO HG1 set-j-atoms 358 PHE HE1 358 PHE HE2 R= 4.781 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.296 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.166 E(NOE)= 1.372 ========== spectrum 1 restraint 3278 ========== set-i-atoms 36 ARG HN set-j-atoms 350 LEU HB1 350 LEU HB2 R= 5.221 NOE= 0.00 (- 0.00/+ 5.01) Delta= -0.211 E(NOE)= 2.218 ========== spectrum 1 restraint 3299 ========== set-i-atoms 62 LEU HB2 set-j-atoms 318 TYR HD1 318 TYR HD2 R= 4.926 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.126 E(NOE)= 0.789 ========== spectrum 1 restraint 3334 ========== set-i-atoms 9 ALA HB1 9 ALA HB2 9 ALA HB3 set-j-atoms 34 LEU HD11 34 LEU HD12 34 LEU HD13 34 LEU HD21 34 LEU HD22 34 LEU HD23 R= 4.091 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 3484 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 350 LEU HD11 350 LEU HD12 350 LEU HD13 350 LEU HD21 350 LEU HD22 350 LEU HD23 R= 5.544 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 3508 ========== set-i-atoms 36 ARG HD1 set-j-atoms 350 LEU HD11 350 LEU HD12 350 LEU HD13 350 LEU HD21 350 LEU HD22 350 LEU HD23 R= 5.380 NOE= 0.00 (- 0.00/+ 5.28) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 3600 ========== set-i-atoms 50 LEU HD11 50 LEU HD12 50 LEU HD13 50 LEU HD21 50 LEU HD22 50 LEU HD23 set-j-atoms 332 ARG HG1 332 ARG HG2 R= 5.554 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 3646 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 54 VAL HG21 54 VAL HG22 54 VAL HG23 set-j-atoms 78 PRO HG2 R= 4.148 NOE= 0.00 (- 0.00/+ 4.02) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 3786 ========== set-i-atoms 309 ALA HB1 309 ALA HB2 309 ALA HB3 set-j-atoms 334 LEU HD11 334 LEU HD12 334 LEU HD13 334 LEU HD21 334 LEU HD22 334 LEU HD23 R= 4.108 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.118 E(NOE)= 0.692 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 60 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 60 of 4063 NOEs X-PLOR>evaluate ($v_noe_0.1 = $violations) X-PLOR>evaluate ($rms_noe = $result) X-PLOR> X-PLOR>print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 264 overall scale = 200.0000 Number of dihedral angle restraints= 264 Number of violations greater than 5.000: 0 RMS deviation= 0.550 X-PLOR>evaluate ($rms_cdih=$result) X-PLOR>evaluate ($v_cdih = $violations) 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 = $result) X-PLOR>evaluate ($v_coup = $violations) 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 = $result) X-PLOR>evaluate ($v_sani = $violations) 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) X-PLOR>evaluate( $v_vean = $violations) X-PLOR> X-PLOR>if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR>if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR>else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR>end if X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN> (not resname TIP* and not resname ANI) CONS>end X-PLOR> X-PLOR>print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.001 X-PLOR>evaluate ($rms_bonds=$result) X-PLOR>print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.279 X-PLOR>evaluate ($rms_angles=$result) X-PLOR>print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 0 RMS deviation= 0.085 X-PLOR>evaluate ($rms_impropers=$result) X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 16465 exclusions, 7575 interactions(1-4) and 8890 GB exclusions NBONDS: found 340775 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4976.860 grad(E)=8.100 E(BOND)=2.838 E(ANGL)=63.991 | | E(DIHE)=1168.897 E(IMPR)=1.684 E(VDW )=-278.783 E(ELEC)=-6097.889 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=157.537 | | 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 | ------------------------------------------------------------------------------- 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 X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 266 current= 0 HEAP: maximum use= 1778676 current use= 822672 X-PLOR: total CPU time= 6.2100 s X-PLOR: entry time at 16:12:05 21-Dec-05 X-PLOR: exit time at 16:12:11 21-Dec-05