XPLOR-NIH version 2.10-pre1 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: [unknown] on: x86/Linux at: 09-Mar-05 12:09:58 X-PLOR>remarks file: qrmtest.inp X-PLOR>remarks quasi-relaxation matrix refinement using the method of X-PLOR>remarks Warren and Brunger (1996) X-PLOR> X-PLOR>set seed 584930 end { seed for random velocity assignemnt } X-PLOR> X-PLOR>structure STRUcture>PSF REMARKS FILENAME="c2.psf" REMARKS generic parameter file for all-h proteins PARALLHSA.PRO REMARKS based on PARMALLH6.PRO REMARKS DATE:26-Nov-91 15:16:25 created by user: nilges XPLOR: current counts (number in parenthesis is maximum) NATOM= 114(MAXA= 200) NBOND= 119(MAXB= 200) NTHETA= 214(MAXT= 400) NGRP= 6(MAXGRP= 100) NPHI= 11(MAXP= 100) NIMPHI= 68(MAXIMP= 100) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 18(MAXNB= 100) STRUcture>end { read structure file } X-PLOR> X-PLOR>parameter { set energy parameters } PARRDR> @TOPPAR:parallhdg.pro ASSFIL: file /home/schwitrs/xplor/toppar/parallhdg.pro opened. PARRDR>remark file parallhdg.pro PARRDR>remark NOTE: these parameters are DEPRECATED. Please instead use protein.par. PARRDR>remark geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR> PARRDR>set message off echo off end PARRDR> nbonds NBDSET> atom nbxmod -3 tolerance 0.5 NBDSET> repel 0.75 rcon 4.0 rexp 2 cutnb 4.5 NBDSET> end PARRDR>end X-PLOR>flags include relaxation end { include the relaxation energy term } X-PLOR> X-PLOR> X-PLOR>coor COOR>REMARK FILENAME="USER:[NILGES.C2]C2_01.SAF;2" COOR>REMARK randoma01 final structure COOR>REMARK DATE: 3-JUN-89 18:50:57 created by user: NILGES COOR>ATOM 1 N PHE 1 2.099 -0.708 -0.487 1.00 0.00 COOR>ATOM 2 HN PHE 1 2.770 -0.387 -1.118 1.00 0.00 X-PLOR> X-PLOR> X-PLOR>vector ident (store1) { non-exchangable protons } SELRPN> (name h* and not (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1))) SELRPN: 45 atoms have been selected out of 114 X-PLOR> X-PLOR>vector ident (store2) { exchangable protons } SELRPN> (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1)) SELRPN: 10 atoms have been selected out of 114 X-PLOR> X-PLOR> X-PLOR>relaxation RELAx> nrestraints 200 { expected number of restraints } RELAx> RELAx>{ ============================= specify the physical parameters of the system } RELAx> RELAx> group H2O { a group of spectra, DMSO, is defined } RELAx> select H2O (name h*) { all protons relax } SELRPN: 55 atoms have been selected out of 114 RELAx> unresolved H2O EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> average 3 { r-3 average to methyl groups } RELAx> omega H2O 500.0e6 { spectrometer frequency in Hz } RELAx> taucorrel H2O { correlation times ( in s) } TAUCorrelation> model lipari { and order parameters } TAUCorrelation> vector (name hn or name ha) SELRPN: 11 atoms have been selected out of 114 SELRPN> (name hn or name ha) 0.75e-9 0.85 SELRPN: 11 atoms have been selected out of 114 TAUSET: setting up lookup table for group 1 TAUSET: first set not in existing tau-group TAUSET: added correlation time group 1 TAUCorrelation> vector (name hn or name ha) SELRPN: 11 atoms have been selected out of 114 SELRPN> (name h* and not (name hn or name ha)) 0.75e-9 0.80 SELRPN: 44 atoms have been selected out of 114 TAUSET: setting up lookup table for group 1 TAUSET: second set not in existing tau-group TAUSET: added correlation time group 2 TAUCorrelation> vector (name h* and not (name hn or name ha)) SELRPN: 44 atoms have been selected out of 114 SELRPN> (name h* and not (name hn or name ha)) 0.75e-9 0.65 SELRPN: 44 atoms have been selected out of 114 TAUSET: setting up lookup table for group 1 TAUCorrelation> end RELAx> occupancy H2O (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1)) 0.9 SELRPN: 10 atoms have been selected out of 114 RELAx> RELAx> RELAx> group D2O { a group of spectra, D2O, is defined } RELAx> select D2O (name h* and not (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1))) SELRPN: 45 atoms have been selected out of 114 RELAx> RELAx> unresolved D2O EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> average 3 { r-3 average to methyl groups } RELAx> omega D2O 500.0e6 { spectrometer frequency in Hz } RELAx> taucorrel D2O { correlation times ( in s) } TAUCorrelation> model lipari { and order parameters } TAUCorrelation> vector (store1 and (name hn or name ha)) SELRPN: 6 atoms have been selected out of 114 SELRPN> (store1 and (name hn or name ha)) 0.75e-9 0.85 SELRPN: 6 atoms have been selected out of 114 TAUSET: setting up lookup table for group 2 TAUSET: first set not in existing tau-group TAUSET: added correlation time group 1 TAUCorrelation> vector (store1 and (name hn or name ha)) SELRPN: 6 atoms have been selected out of 114 SELRPN> (store1 and not (name hn or name ha)) 0.75e-9 0.80 SELRPN: 39 atoms have been selected out of 114 TAUSET: setting up lookup table for group 2 TAUSET: second set not in existing tau-group TAUSET: added correlation time group 2 TAUCorrelation> vector (store1 and not (name hn or name ha)) SELRPN: 39 atoms have been selected out of 114 SELRPN> (store1 and not (name hn or name ha)) 0.75e-9 0.65 SELRPN: 39 atoms have been selected out of 114 TAUSET: setting up lookup table for group 2 TAUCorrelation> end RELAx> RELAx> group D2B { a group of spectra, D2O, is defined } RELAx> select D2B (name h* and not (name hn or name ht3 SELRPN> or (resn lys and name hz#) SELRPN> or (resn arg and (name he or name hh#)) SELRPN> or (resn asn and name hd2#) SELRPN> or (resn gln and name he2#) SELRPN> or (resn ser and name hg) SELRPN> or (resn thr and name hg1) SELRPN> or (resn tyr and name hh) SELRPN> or (resn trp and name he1) SELRPN> or (resn his and name hd1))) SELRPN: 45 atoms have been selected out of 114 RELAx> RELAx> unresolved D2B EQUIvalent> methyl { methyl protons are unresolved } EQUIvalent> end RELAx> average 3 { r-3 average to methyl groups } RELAx> omega D2B 500.0e6 { spectrometer frequency in Hz } RELAx> taucorrel D2B { correlation times ( in s) } TAUCorrelation> model lipari { and order parameters } TAUCorrelation> vector (store1 and (name hn or name ha)) SELRPN: 6 atoms have been selected out of 114 SELRPN> (store1 and (name hn or name ha)) 0.75e-9 0.85 SELRPN: 6 atoms have been selected out of 114 TAUSET: setting up lookup table for group 3 TAUSET: first set not in existing tau-group TAUSET: added correlation time group 1 TAUCorrelation> vector (store1 and (name hn or name ha)) SELRPN: 6 atoms have been selected out of 114 SELRPN> (store1 and not (name hn or name ha)) 0.75e-9 0.80 SELRPN: 39 atoms have been selected out of 114 TAUSET: setting up lookup table for group 3 TAUSET: second set not in existing tau-group TAUSET: added correlation time group 2 TAUCorrelation> vector (store1 and not (name hn or name ha)) SELRPN: 39 atoms have been selected out of 114 SELRPN> (store1 and not (name hn or name ha)) 0.75e-9 0.65 SELRPN: 39 atoms have been selected out of 114 TAUSET: setting up lookup table for group 3 TAUCorrelation> end RELAx> RELAx> RELAx>{ ========================================================== read in the data } RELAx> classification H300 { define a classification, H300 } RELAx>remarks intensities for c2 from NOESY, 300 ms RELAx> RELAx>error_input Error-mode> input uniform value 0.05 mode absolute Error-mode>end RELAx> RELAx>set echo off message off end RELAx> RELAx> clgroup H300 H2O { which belongs to group D2O } RELAx> taumix H300 0.30 { mixing time, in s } RELAx> minint H300 0.05 { minimum measurable intensity } RELAx> RELAx> RELAx> RELAx> classification D200 { define a classification, D200 } RELAx>remarks noe intensity table for mixing time 200 ms in D2O RELAx>error_input Error-mode> input uniform value 0.05 mode absolute Error-mode>end RELAx> RELAx>set echo off message off end RELAx> RELAx> clgroup D200 D2O { which belongs to group D2O } RELAx> taumix D200 0.20 { mixing time, in s } RELAx> minint D200 0.00 { minimum measurable intensity } RELAx> RELAx> RELAx> RELAx> RELAx> classification E300 { define a classification, E300 } RELAx>remarks noe intensity table for mixing time 300 ms in D2O RELAx>error_input Error-mode> input uniform value 0.001 mode absolute Error-mode>end RELAx> RELAx>set echo off message off end RELAx> RELAx> RELAx> clgroup E300 D2B { which belongs to group D2O } RELAx> taumix E300 0.30 { mixing time, in s } RELAx> minint E300 0.00 { minimum measurable intensity } RELAx> RELAx> cutoff { cutoff used for gradient and relaxation matrix } CUTOff> mode none {all value=5.0} CUTOff> end RELAx> RELAx> RELAx> IREFIne=true {Quasi-relaxation matrix logical} RELAx> potential parabola { error estimates are not used } RELAx> iexp 0.1666666667 { Dev = I_calc^iexp - I_obs^iexp } RELAx> eexp 2 { E = Dev^eexp } RELAx> RELAx> calibrate CALIbrate> QUALity=1000000000000. CALIbrate> AUTOmatic=on CALIbrate> REFErence=all CALIbrate> GROUp=group CALIbrate> end RELAX: intensities updated for calibration class N(reference) N(all) calibration --------------------------------------------- H300 0 18 0.5230E+00 D200 0 5 0.5626E+00 E300 0 3 0.5731E+00 --------------------------------------------- Overall calibr. factor in spectra-group H2O 0.52296E+00 Overall calibr. factor in spectra-group D2O 0.56260E+00 Overall calibr. factor in spectra-group D2B 0.57310E+00 RELAx> RELAx> calibrate CALIbrate> QUALity=1000000000000. CALIbrate> AUTOmatic=on CALIbrate> REFErence=all CALIbrate> GROUp=class CALIbrate> end RELAX: intensities updated for calibration class N(reference) N(all) calibration --------------------------------------------- H300 0 18 0.5230E+00 D200 0 5 0.5626E+00 E300 0 3 0.5731E+00 --------------------------------------------- RELAX: allocating space for 200 intensities. RELAx> RELAx> evaluate ($classes = $ncl) EVALUATE: symbol $CLASSES set to 3.00000 (real) RELAx> RELAx> evaluate ($groups = $ngp) EVALUATE: symbol $GROUPS set to 3.00000 (real) RELAx> RELAx> evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.00000 (real) RELAx> while ($count < $ncl) loop temp NEXTCD: condition evaluated as true RELAx> evaluate ($count = $count+1) EVALUATE: symbol $COUNT set to 1.00000 (real) RELAx> evaluate ($temp = "$scl"+encode($count)) EVALUATE: symbol $TEMP set to "$scl1" (string) RELAx> evaluate ($cvrscale_$count = $$temp) EVALUATE: symbol $CVRSCALE_1 set to 0.522963 (real) RELAx> end loop temp RELAx> while ($count < $ncl) loop temp NEXTCD: condition evaluated as true RELAx> evaluate ($count = $count+1) EVALUATE: symbol $COUNT set to 2.00000 (real) RELAx> evaluate ($temp = "$scl"+encode($count)) EVALUATE: symbol $TEMP set to "$scl2" (string) RELAx> evaluate ($cvrscale_$count = $$temp) EVALUATE: symbol $CVRSCALE_2 set to 0.562600 (real) RELAx> end loop temp RELAx> while ($count < $ncl) loop temp NEXTCD: condition evaluated as true RELAx> evaluate ($count = $count+1) EVALUATE: symbol $COUNT set to 3.00000 (real) RELAx> evaluate ($temp = "$scl"+encode($count)) EVALUATE: symbol $TEMP set to "$scl3" (string) RELAx> evaluate ($cvrscale_$count = $$temp) EVALUATE: symbol $CVRSCALE_3 set to 0.573103 (real) RELAx> end loop temp RELAx> while ($count < $ncl) loop temp NEXTCD: condition evaluated as false RELAx> evaluate ($count = $count+1) RELAx> evaluate ($temp = "$scl"+encode($count)) RELAx> evaluate ($cvrscale_$count = $$temp) RELAx> end loop temp RELAx>end X-PLOR> X-PLOR>relax RELAx> RELAx> CALIbrate CALIbrate> QUALity=1000000000. CALIbrate> AUTOmatic = off CALIbrate> REFErence = all CALIbrate> GROUp = class CALIbrate> VALUe H300 $cvrscale_1 CALIbrate> VALUe D200 $cvrscale_2 CALIbrate> VALUe E300 $cvrscale_3 CALIbrate> end RELAX: intensities updated for calibration RELAx> RELAx> PRINt LIMIt= 9999 end Class H300: R-factor: 0.1713E+00 R.m.s. difference: 0.1899E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.1850E+01 0.3700E+01 1 0.6642E-01 0.7686E-01 0.9250E+00 0.1850E+01 4 0.1597E+00 0.1722E+00 0.4625E+00 0.9250E+00 2 0.1356E+00 0.1298E+00 0.2313E+00 0.4625E+00 4 0.7160E-01 0.6214E-01 0.1156E+00 0.2313E+00 6 0.3114E+00 0.2805E+00 0.5781E-01 0.1156E+00 1 0.9332E-01 0.6247E-01 ------------------------------------------------------ 0.0000E+00 0.3700E+01 18 0.1713E+00 0.1899E+00 ------------------------------------------------------ Class D200: R-factor: 0.1836E+00 R.m.s. difference: 0.1794E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.1850E+01 0.3700E+01 1 0.1702E+00 0.2117E+00 0.9250E+00 0.1850E+01 0 0.0000E+00 0.0000E+00 0.4625E+00 0.9250E+00 1 0.2673E-01 0.2612E-01 0.2313E+00 0.4625E+00 1 0.2399E+00 0.2014E+00 0.1156E+00 0.2313E+00 2 0.2689E+00 0.1935E+00 ------------------------------------------------------ 0.0000E+00 0.3700E+01 5 0.1836E+00 0.1794E+00 ------------------------------------------------------ Class E300: R-factor: 0.2796E+00 R.m.s. difference: 0.4279E+00 RELAX: overall R-factor statistics ------------------------------------------------------ min. int. max. int. N R-factor r.m.s. diff ------------------------------------------------------ 0.1850E+01 0.3700E+01 1 0.5854E-01 0.6730E-01 0.9250E+00 0.1850E+01 0 0.0000E+00 0.0000E+00 0.4625E+00 0.9250E+00 0 0.0000E+00 0.0000E+00 0.2313E+00 0.4625E+00 3 0.3787E+00 0.4925E+00 ------------------------------------------------------ 0.0000E+00 0.3700E+01 4 0.2796E+00 0.4279E+00 ------------------------------------------------------ RELAx> RELAx> evaluate ($intnum = $nint) EVALUATE: symbol $INTNUM set to 27.0000 (real) RELAx> RELAx> end X-PLOR> X-PLOR>noe NOE> nres=200 NOE> class=all NOE>set echo off message off end NOE> NOE> averaging * R-6 NOE> potential * biharmonic NOE> predict PREDict> cuton=1.6 PREDict> cutoff=30.0 PREDict> bypass=false PREDict> unique=false PREDict> mode=assign PREDict> bsymm=0.50 PREDict> output=OUTPUT PREDict> end The following bounds will be used: 0.000 SCRAmbling= 0.000 UNIQue=F BYPAss=F BSYMMetry_error= 0.500 BUNSYMetry_error= 0.000 IREFIne=F ASSIgn ((segid " " and resid 1 and name HN )) ((segid " " and resid 1 and name HB2 )) 2.7912 1.3956 1.3956 { previous: 2.7912 0.2791 0.2791 } ASSIgn ((segid " " and resid 1 and name HN )) ((segid " " and resid 1 and name HB1 )) 2.4226 1.2113 1.2113 { previous: 2.4226 0.2423 0.2423 } ASSIgn ((segid " " and resid 1 and name HA )) ((segid " " and resid 3 and name HN )) 3.1458 1.5729 1.5729 { previous: 3.1458 0.3146 0.3146 } ASSIgn ((segid " " and resid 1 and name HN )) ((segid " " and resid 6 and name HA )) 2.2616 1.1308 1.1308 { previous: 2.2616 0.2262 0.2262 } ASSIgn ((segid " " and resid 2 and name HA )) ((segid " " and resid 3 and name HN )) 2.4749 1.2375 1.2375 { previous: 2.4749 0.2475 0.2475 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 3 and name HG1 )) 3.4153 1.7077 1.7077 { previous: 3.4153 0.3415 0.3415 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 3 and name HG21) OR (segid " " and resid 3 and name HG22) OR (segid " " and resid 3 and name HG23)) 3.1032 1.5516 1.5516 { previous: 3.1032 0.3103 0.3103 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) 4.2969 2.1484 2.1484 { previous: 4.2969 0.4297 0.4297 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 4 and name HD1 ) OR (segid " " and resid 4 and name HD2 )) 2.4182 1.2091 1.2091 { previous: 2.4182 0.2418 0.2418 } ASSIgn ((segid " " and resid 3 and name HG1 )) ((segid " " and resid 4 and name HN )) 3.9066 1.9533 1.9533 { previous: 3.9066 0.3907 0.3907 } ASSIgn ((segid " " and resid 4 and name HN )) ((segid " " and resid 4 and name HA )) 2.8397 1.4199 1.4199 { previous: 2.8397 0.2840 0.2840 } ASSIgn ((segid " " and resid 4 and name HN )) ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) 3.2456 1.6228 1.6228 { previous: 3.2456 0.3246 0.3246 } ASSIgn ((segid " " and resid 4 and name HN )) ((segid " " and resid 4 and name HG1 ) OR (segid " " and resid 4 and name HG2 )) 3.5410 1.7705 1.7705 { previous: 3.5410 0.3541 0.3541 } ASSIgn ((segid " " and resid 4 and name HA )) ((segid " " and resid 5 and name HN )) 3.0367 1.5184 1.5184 { previous: 3.0367 0.3037 0.3037 } ASSIgn ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) ((segid " " and resid 5 and name HN )) 2.0567 1.0283 1.0283 { previous: 2.0567 0.2057 0.2057 } ASSIgn ((segid " " and resid 5 and name HN )) ((segid " " and resid 5 and name HA )) 2.9301 1.4650 1.4650 { previous: 2.9301 0.2930 0.2930 } ASSIgn ((segid " " and resid 5 and name HN )) ((segid " " and resid 6 and name HN )) 2.2856 1.1428 1.1428 { previous: 2.2856 0.2286 0.2286 } ASSIgn ((segid " " and resid 6 and name HN )) ((segid " " and resid 6 and name HA )) 3.0021 1.5010 1.5010 { previous: 3.0021 0.3002 0.3002 } ASSIgn ((segid " " and resid 1 and name HA )) ((segid " " and resid 2 and name HA )) 2.1354 1.0677 1.0677 { previous: 2.1354 0.2135 0.2135 } ASSIgn ((segid " " and resid 2 and name HA )) ((segid " " and resid 2 and name HG2 )) 3.5374 1.7687 1.7687 { previous: 3.5374 0.3537 0.3537 } ASSIgn ((segid " " and resid 2 and name HG2 )) ((segid " " and resid 2 and name HD1 ) OR (segid " " and resid 2 and name HD2 )) 2.5813 1.2906 1.2906 { previous: 2.5813 0.2581 0.2581 } ASSIgn ((segid " " and resid 4 and name HA )) ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) 2.5059 1.2530 1.2530 { previous: 2.5059 0.2506 0.2506 } ASSIgn ((segid " " and resid 6 and name HA )) ((segid " " and resid 6 and name HB1 ) OR (segid " " and resid 6 and name HB2 )) 2.8195 1.4098 1.4098 { previous: 2.8195 0.2820 0.2820 } ASSIgn ((segid " " and resid 2 and name HA )) ((segid " " and resid 2 and name HB1 )) 2.8862 1.4431 1.4431 { previous: 2.8862 0.2886 0.2886 } ASSIgn ((segid " " and resid 2 and name HG1 )) ((segid " " and resid 2 and name HD1 ) OR (segid " " and resid 2 and name HD2 )) 2.5455 1.2728 1.2728 { previous: 2.5455 0.2546 0.2546 } ASSIgn ((segid " " and resid 3 and name HG1 )) ((segid " " and resid 3 and name HG21) OR (segid " " and resid 3 and name HG22) OR (segid " " and resid 3 and name HG23)) 3.1621 1.5811 1.5811 { previous: 3.1621 0.3162 0.3162 } ASSIgn ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) ((segid " " and resid 4 and name HG1 ) OR (segid " " and resid 4 and name HG2 )) 2.4740 1.2370 1.2370 { previous: 2.4740 0.2474 0.2474 } NOE> predict PREDict> cuton=1.6 PREDict> cutoff=30.0 PREDict> bypass=false PREDict> unique=false PREDict> mode=assign PREDict> bunsym=0.50 PREDict> output=OUTPUT PREDict> end The following bounds will be used: 0.000 SCRAmbling= 0.000 UNIQue=F BYPAss=F BSYMMetry_error= 0.000 BUNSYMetry_error= 0.500 IREFIne=F ASSIgn ((segid " " and resid 1 and name HN )) ((segid " " and resid 1 and name HB2 )) 2.7912 1.0912 1.3956 { previous: 2.7912 1.3956 1.3956 } ASSIgn ((segid " " and resid 1 and name HN )) ((segid " " and resid 1 and name HB1 )) 2.4226 0.7226 1.2113 { previous: 2.4226 1.2113 1.2113 } ASSIgn ((segid " " and resid 1 and name HA )) ((segid " " and resid 3 and name HN )) 3.1458 1.4458 1.5729 { previous: 3.1458 1.5729 1.5729 } ASSIgn ((segid " " and resid 1 and name HN )) ((segid " " and resid 6 and name HA )) 2.2616 0.5616 1.1308 { previous: 2.2616 1.1308 1.1308 } ASSIgn ((segid " " and resid 2 and name HA )) ((segid " " and resid 3 and name HN )) 2.4749 0.7749 1.2375 { previous: 2.4749 1.2375 1.2375 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 3 and name HG1 )) 3.4153 1.7077 1.7077 { previous: 3.4153 1.7077 1.7077 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 3 and name HG21) OR (segid " " and resid 3 and name HG22) OR (segid " " and resid 3 and name HG23)) 3.1032 1.4032 1.5516 { previous: 3.1032 1.5516 1.5516 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) 4.2969 2.1484 2.1484 { previous: 4.2969 2.1484 2.1484 } ASSIgn ((segid " " and resid 3 and name HN )) ((segid " " and resid 4 and name HD1 ) OR (segid " " and resid 4 and name HD2 )) 2.4182 0.7182 1.2091 { previous: 2.4182 1.2091 1.2091 } ASSIgn ((segid " " and resid 3 and name HG1 )) ((segid " " and resid 4 and name HN )) 3.9066 1.9533 1.9533 { previous: 3.9066 1.9533 1.9533 } ASSIgn ((segid " " and resid 4 and name HN )) ((segid " " and resid 4 and name HA )) 2.8397 1.1397 1.4199 { previous: 2.8397 1.4199 1.4199 } ASSIgn ((segid " " and resid 4 and name HN )) ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) 3.2456 1.5456 1.6228 { previous: 3.2456 1.6228 1.6228 } ASSIgn ((segid " " and resid 4 and name HN )) ((segid " " and resid 4 and name HG1 ) OR (segid " " and resid 4 and name HG2 )) 3.5410 1.7705 1.7705 { previous: 3.5410 1.7705 1.7705 } ASSIgn ((segid " " and resid 4 and name HA )) ((segid " " and resid 5 and name HN )) 3.0367 1.3367 1.5184 { previous: 3.0367 1.5184 1.5184 } ASSIgn ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) ((segid " " and resid 5 and name HN )) 2.0567 0.3567 1.0283 { previous: 2.0567 1.0283 1.0283 } ASSIgn ((segid " " and resid 5 and name HN )) ((segid " " and resid 5 and name HA )) 2.9301 1.2301 1.4650 { previous: 2.9301 1.4650 1.4650 } ASSIgn ((segid " " and resid 5 and name HN )) ((segid " " and resid 6 and name HN )) 2.2856 0.5856 1.1428 { previous: 2.2856 1.1428 1.1428 } ASSIgn ((segid " " and resid 6 and name HN )) ((segid " " and resid 6 and name HA )) 3.0021 1.3021 1.5010 { previous: 3.0021 1.5010 1.5010 } ASSIgn ((segid " " and resid 1 and name HA )) ((segid " " and resid 2 and name HA )) 2.1354 0.4354 1.0677 { previous: 2.1354 1.0677 1.0677 } ASSIgn ((segid " " and resid 2 and name HA )) ((segid " " and resid 2 and name HG2 )) 3.5374 1.7687 1.7687 { previous: 3.5374 1.7687 1.7687 } ASSIgn ((segid " " and resid 2 and name HG2 )) ((segid " " and resid 2 and name HD1 ) OR (segid " " and resid 2 and name HD2 )) 2.5813 0.8813 1.2906 { previous: 2.5813 1.2906 1.2906 } ASSIgn ((segid " " and resid 4 and name HA )) ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) 2.5059 0.8059 1.2530 { previous: 2.5059 1.2530 1.2530 } ASSIgn ((segid " " and resid 6 and name HA )) ((segid " " and resid 6 and name HB1 ) OR (segid " " and resid 6 and name HB2 )) 2.8195 1.1195 1.4098 { previous: 2.8195 1.4098 1.4098 } ASSIgn ((segid " " and resid 2 and name HA )) ((segid " " and resid 2 and name HB1 )) 2.8862 1.1862 1.4431 { previous: 2.8862 1.4431 1.4431 } ASSIgn ((segid " " and resid 2 and name HG1 )) ((segid " " and resid 2 and name HD1 ) OR (segid " " and resid 2 and name HD2 )) 2.5455 0.8455 1.2728 { previous: 2.5455 1.2728 1.2728 } ASSIgn ((segid " " and resid 3 and name HG1 )) ((segid " " and resid 3 and name HG21) OR (segid " " and resid 3 and name HG22) OR (segid " " and resid 3 and name HG23)) 3.1621 1.4621 1.5811 { previous: 3.1621 1.5811 1.5811 } ASSIgn ((segid " " and resid 4 and name HB1 ) OR (segid " " and resid 4 and name HB2 )) ((segid " " and resid 4 and name HG1 ) OR (segid " " and resid 4 and name HG2 )) 2.4740 0.7740 1.2370 { previous: 2.4740 1.2370 1.2370 } NOE> NOE>end X-PLOR> X-PLOR>stop HEAP: maximum use= 1163781 current use= 1113417 X-PLOR: total CPU time= 0.2300 s X-PLOR: entry time at 12:09:58 09-Mar-05 X-PLOR: exit time at 12:09:58 09-Mar-05