Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n014.bw03.cabm.rutgers.edu 2.6.23.1-21.fc7 #1 SMP Thu Nov 1 20:28:15 EDT 2007 x86_64 x86_64 x86_64 GNU/Linux. ##DISPLAY not set. ##running Linux LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University ]2;n014.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/OR16/cyana/calc12aaromod.peaks d4711.ca noefold.prot aronoe.peaks final.aco noe.prot aro.peaks final.ovw noe.seq atomsw.cya* final.pdb noe_sw.prot autorun.cya* finalstereo.cya or16.bmrb cnoe1.peaks final.upl overint.peaks cnoe2.peaks getfil* pred1.tab cnoe4abs.peaks hb.cya rama.ps cnoeabs-cycle7.peaks hb.upl simc.peaks cnoeabs-cycle7-ref.peaks init.cya* simnoemod.peaks cnoeabs.peaks nnoe1.peaks simnoe.peaks cnoe.peaks nnoe2.peaks ssa.cya coshift nnoe4abs.peaks submit_cyana* cyanalog nnoeabs-cycle7.peaks talos2.aco cyana-mpi-software.e2469576 nnoeabs-cycle7-ref.peaks talos.aco cyana-mpi-software.o2469576 nnoeabs.peaks talos.tab cycle0.upl nnoe.peaks test.bmrb cycle1.noa noeall.prot unc.peaks cycle1.ovw noec-final.prot unn.peaks cycle1.pdb noec.prot upl_c2d.cya* cycle1.upl noec_sw-final.prot upl_d2c.cya* cycle.aco noec_sw.prot ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Residue missing shifts MET 1 H HIS 105 H HD2 HE1 HIS 106 HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 26 missing chemical shifts, completeness 96.2%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 55 -0.629 4.93 1.54 0.44 -1.40 2.43 HD2 ARG 81 1.725 4.55 3.09 0.30 1.67 4.03 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1603 0.000 0.000 0.011 0.000 0 0.040 2 2220 0.000 0.000 0.002 0.000 0 0.030 3 2220 0.000 0.000 0.000 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4570 0.000 0.000 0.016 0.000 0 0.040 2 6964 0.000 0.000 0.146 0.002 1 0.030 3 6964 0.000 0.000 0.232 0.012 0 0.400 Atom Residue Shift Median Deviation Peaks QD PHE 45 6.657 6.662 0.146 29 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 9005 2 -0.146 QD PHE 45 1 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 86: 31.71 27.30 4.41 1.000 0.000 trans =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. 2220 of 2220 peaks, 2220 of 2220 assignments selected. Volume of 2220 peaks set. Calibration constant for peak list 1: 2.40E+07 Upper limit set for 2220 peaks. Distance bounds: All : 2220 100.0% Intraresidue, |i-j|=0 : 715 32.2% Sequential, |i-j|=1 : 707 31.8% Short-range, |i-j|<=1 : 1422 64.1% Medium-range, 1<|i-j|<5: 181 8.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 232 10.5% Limit 3.00-3.99 A : 881 39.7% Limit 4.00-4.99 A : 700 31.5% Limit 5.00-5.99 A : 384 17.3% Limit 6.00- A : 23 1.0% Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. 7151 of 9371 peaks, 7151 of 9371 assignments selected. Volume of 7151 peaks set. Calibration constant for peak list 2: 3.10E+07 Upper limit set for 7151 peaks. Distance bounds: All : 7151 100.0% Intraresidue, |i-j|=0 : 3902 54.6% Sequential, |i-j|=1 : 509 7.1% Short-range, |i-j|<=1 : 4411 61.7% Medium-range, 1<|i-j|<5: 159 2.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1322 18.5% Limit 3.00-3.99 A : 2457 34.4% Limit 4.00-4.99 A : 2030 28.4% Limit 5.00-5.99 A : 1051 14.7% Limit 6.00- A : 291 4.1% 9371 of 9371 peaks, 9371 of 9371 assignments selected. 0 of 9371 peaks, 0 of 9371 assignments selected. Assignment of 9371 peaks deleted. 9371 of 9371 peaks, 9371 of 9371 assignments selected. Distance restraint file "cycle1.upl" read, 5524 upper limits, 25773 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8417 upper limits added, 91/125 at lower/upper bound, average 4.18 A. 2009 duplicate distance restraints deleted. 2203 of 6408 distance restraints, 4471 of 14838 assignments selected. 2197 restraints: 1 unchanged, 2196 combined, 0 deleted. 6402 of 6402 distance restraints, 19287 of 19287 assignments selected. 1330 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5072 upper limits, 16285 assignments. Distance bounds: All : 5072 100.0% Intraresidue, |i-j|=0 : 982 19.4% Sequential, |i-j|=1 : 1082 21.3% Short-range, |i-j|<=1 : 2064 40.7% Medium-range, 1<|i-j|<5: 1171 23.1% Long-range, |i-j|>=5 : 1837 36.2% Limit -2.99 A : 260 5.1% Limit 3.00-3.99 A : 2157 42.5% Limit 4.00-4.99 A : 1984 39.1% Limit 5.00-5.99 A : 576 11.4% Limit 6.00- A : 94 1.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle2.upl" read, 5072 upper limits, 16285 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 4 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 9 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2087 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 34 s, f = 11.5099. Structure annealed in 34 s, f = 11.3312. Structure annealed in 34 s, f = 14.7627. Structure annealed in 34 s, f = 12.5815. Structure annealed in 34 s, f = 12.4561. Structure annealed in 34 s, f = 12.0436. Structure annealed in 35 s, f = 11.6023. Structure annealed in 33 s, f = 12.0445. Structure annealed in 34 s, f = 11.5798. Structure annealed in 34 s, f = 13.6182. Structure annealed in 34 s, f = 12.7221. Structure annealed in 34 s, f = 13.7244. Structure annealed in 34 s, f = 13.1444. Structure annealed in 34 s, f = 11.7742. Structure annealed in 34 s, f = 10.9815. Structure annealed in 34 s, f = 10.5509. Structure annealed in 34 s, f = 12.2653. Structure annealed in 34 s, f = 15.4514. Structure annealed in 34 s, f = 12.1938. Structure annealed in 34 s, f = 11.0246. Structure annealed in 34 s, f = 11.4862. Structure annealed in 34 s, f = 17.1655. Structure annealed in 35 s, f = 14.0581. Structure annealed in 34 s, f = 15.8708. Structure annealed in 34 s, f = 13.1499. Structure annealed in 34 s, f = 12.9066. Structure annealed in 34 s, f = 14.3518. Structure annealed in 35 s, f = 15.0314. Structure annealed in 34 s, f = 13.4135. Structure annealed in 34 s, f = 12.0474. Structure annealed in 34 s, f = 11.2442. Structure annealed in 34 s, f = 11.3758. Structure annealed in 34 s, f = 12.0988. Structure annealed in 34 s, f = 11.2709. Structure annealed in 34 s, f = 12.2189. Structure annealed in 34 s, f = 12.4823. Structure annealed in 34 s, f = 14.5759. Structure annealed in 35 s, f = 13.9986. Structure annealed in 34 s, f = 11.4166. Structure annealed in 35 s, f = 12.7708. Structure annealed in 35 s, f = 11.5455. Structure annealed in 35 s, f = 12.3554. Structure annealed in 34 s, f = 12.7486. Structure annealed in 35 s, f = 13.6888. Structure annealed in 35 s, f = 12.6111. Structure annealed in 34 s, f = 12.0761. Structure annealed in 35 s, f = 37.2678. Structure annealed in 34 s, f = 12.6257. Structure annealed in 35 s, f = 19.4393. Structure annealed in 34 s, f = 14.4753. Structure annealed in 35 s, f = 13.6011. Structure annealed in 35 s, f = 11.9433. Structure annealed in 35 s, f = 13.6942. Structure annealed in 35 s, f = 12.4582. Structure annealed in 35 s, f = 12.4517. Structure annealed in 33 s, f = 11.8907. Structure annealed in 34 s, f = 12.5849. Structure annealed in 34 s, f = 14.9590. Structure annealed in 34 s, f = 12.2387. Structure annealed in 34 s, f = 15.9054. Structure annealed in 34 s, f = 12.4959. Structure annealed in 34 s, f = 10.5426. Structure annealed in 34 s, f = 11.8352. Structure annealed in 34 s, f = 11.1158. Structure annealed in 34 s, f = 13.5190. Structure annealed in 34 s, f = 10.8548. Structure annealed in 34 s, f = 12.1139. Structure annealed in 34 s, f = 15.0499. Structure annealed in 34 s, f = 10.5985. Structure annealed in 34 s, f = 12.8268. Structure annealed in 34 s, f = 11.8809. Structure annealed in 34 s, f = 15.4098. Structure annealed in 34 s, f = 15.2885. Structure annealed in 35 s, f = 14.4096. Structure annealed in 34 s, f = 14.2758. Structure annealed in 34 s, f = 11.8079. Structure annealed in 33 s, f = 12.4754. Structure annealed in 34 s, f = 12.1617. Structure annealed in 35 s, f = 14.2037. Structure annealed in 34 s, f = 11.8526. Structure annealed in 34 s, f = 12.7089. Structure annealed in 34 s, f = 13.0923. Structure annealed in 35 s, f = 24.8200. Structure annealed in 34 s, f = 13.7148. Structure annealed in 34 s, f = 13.9651. Structure annealed in 34 s, f = 15.5389. Structure annealed in 34 s, f = 12.4300. Structure annealed in 33 s, f = 12.5032. Structure annealed in 34 s, f = 13.2157. Structure annealed in 34 s, f = 13.3539. Structure annealed in 34 s, f = 11.8943. Structure annealed in 34 s, f = 12.8381. Structure annealed in 32 s, f = 12.9757. Structure annealed in 35 s, f = 15.1679. Structure annealed in 32 s, f = 12.1566. Structure annealed in 35 s, f = 14.3109. Structure annealed in 33 s, f = 11.6058. Structure annealed in 35 s, f = 14.6160. Structure annealed in 33 s, f = 15.9338. Structure annealed in 34 s, f = 13.9465. 100 structures finished in 74 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.54 280 0.0160 0.87 6 11.4 0.28 1 0.7578 5.23 2 10.55 293 0.0163 0.88 3 10.3 0.25 0 0.7849 4.90 3 10.60 293 0.0161 0.89 2 11.3 0.22 0 0.7848 3.77 4 10.85 331 0.0162 0.88 4 11.4 0.32 0 0.7653 4.46 5 10.98 315 0.0164 0.93 5 11.1 0.32 0 0.6812 4.70 6 11.02 324 0.0165 0.92 2 10.8 0.32 0 0.7156 4.27 7 11.12 311 0.0166 0.89 4 10.0 0.33 0 0.6682 3.74 8 11.25 326 0.0164 0.89 6 12.2 0.26 0 0.6056 3.27 9 11.27 324 0.0166 0.92 6 10.4 0.29 0 0.6540 3.63 10 11.33 289 0.0168 0.88 4 11.1 0.32 0 0.6553 3.49 11 11.38 302 0.0162 0.88 6 12.1 0.32 0 0.7186 3.88 12 11.48 291 0.0168 0.90 3 10.9 0.32 0 0.8383 4.52 13 11.49 304 0.0163 0.88 7 12.3 0.32 0 0.7688 4.72 14 11.51 302 0.0169 0.88 5 11.1 0.32 0 0.6676 3.57 15 11.55 324 0.0169 0.89 5 11.5 0.23 0 0.7039 4.58 16 11.58 301 0.0171 0.90 3 10.9 0.33 0 0.6817 3.04 17 11.60 300 0.0168 0.91 4 11.3 0.28 0 0.6987 3.41 18 11.61 303 0.0175 0.87 2 9.3 0.23 0 0.6270 4.54 19 11.77 305 0.0168 0.91 6 12.0 0.32 0 0.7327 3.68 20 11.81 310 0.0166 0.89 9 12.7 0.33 0 0.6169 3.71 Ave 11.26 306 0.0166 0.89 5 11.2 0.30 0 0.7063 4.06 +/- 0.38 14 0.0004 0.02 2 0.8 0.04 0 0.0611 0.60 Min 10.54 280 0.0160 0.87 2 9.3 0.22 0 0.6056 3.04 Max 11.81 331 0.0175 0.93 9 12.7 0.33 1 0.8383 5.23 Cut 0.02 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 110 s =================== NOE assignment cycle 3 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. 2220 of 2220 peaks, 2220 of 2220 assignments selected. Volume of 2220 peaks set. Calibration constant for peak list 1: 2.40E+07 Upper limit set for 2220 peaks. Distance bounds: All : 2220 100.0% Intraresidue, |i-j|=0 : 715 32.2% Sequential, |i-j|=1 : 707 31.8% Short-range, |i-j|<=1 : 1422 64.1% Medium-range, 1<|i-j|<5: 181 8.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 232 10.5% Limit 3.00-3.99 A : 881 39.7% Limit 4.00-4.99 A : 700 31.5% Limit 5.00-5.99 A : 384 17.3% Limit 6.00- A : 23 1.0% Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. 7151 of 9371 peaks, 7151 of 9371 assignments selected. Volume of 7151 peaks set. Calibration constant for peak list 2: 3.10E+07 Upper limit set for 7151 peaks. Distance bounds: All : 7151 100.0% Intraresidue, |i-j|=0 : 3902 54.6% Sequential, |i-j|=1 : 509 7.1% Short-range, |i-j|<=1 : 4411 61.7% Medium-range, 1<|i-j|<5: 159 2.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1322 18.5% Limit 3.00-3.99 A : 2457 34.4% Limit 4.00-4.99 A : 2030 28.4% Limit 5.00-5.99 A : 1051 14.7% Limit 6.00- A : 291 4.1% 9371 of 9371 peaks, 9371 of 9371 assignments selected. 0 of 9371 peaks, 0 of 9371 assignments selected. Assignment of 9371 peaks deleted. 9371 of 9371 peaks, 9371 of 9371 assignments selected. Distance restraint file "cycle2.upl" read, 5072 upper limits, 16285 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8392 upper limits added, 91/124 at lower/upper bound, average 4.18 A. 2349 duplicate distance restraints deleted. 1225 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4818 upper limits, 9469 assignments. Distance bounds: All : 4818 100.0% Intraresidue, |i-j|=0 : 1043 21.6% Sequential, |i-j|=1 : 1053 21.9% Short-range, |i-j|<=1 : 2096 43.5% Medium-range, 1<|i-j|<5: 1078 22.4% Long-range, |i-j|>=5 : 1644 34.1% Limit -2.99 A : 231 4.8% Limit 3.00-3.99 A : 1470 30.5% Limit 4.00-4.99 A : 1780 36.9% Limit 5.00-5.99 A : 1117 23.2% Limit 6.00- A : 220 4.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle3.upl" read, 4818 upper limits, 9469 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 4 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 9 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2087 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 26 s, f = 38.5266. Structure annealed in 25 s, f = 38.2749. Structure annealed in 25 s, f = 38.9901. Structure annealed in 25 s, f = 42.2074. Structure annealed in 25 s, f = 40.6764. Structure annealed in 25 s, f = 40.7984. Structure annealed in 25 s, f = 42.6467. Structure annealed in 25 s, f = 36.7130. Structure annealed in 26 s, f = 39.4563. Structure annealed in 25 s, f = 39.9203. Structure annealed in 26 s, f = 39.6188. Structure annealed in 25 s, f = 39.4415. Structure annealed in 25 s, f = 47.9405. Structure annealed in 25 s, f = 39.6535. Structure annealed in 25 s, f = 40.0123. Structure annealed in 25 s, f = 40.7764. Structure annealed in 25 s, f = 40.2757. Structure annealed in 25 s, f = 44.4526. Structure annealed in 25 s, f = 43.1411. Structure annealed in 25 s, f = 39.5449. Structure annealed in 25 s, f = 42.5046. Structure annealed in 25 s, f = 37.5612. Structure annealed in 25 s, f = 45.5404. Structure annealed in 25 s, f = 39.1689. Structure annealed in 26 s, f = 52.6411. Structure annealed in 25 s, f = 40.6036. Structure annealed in 25 s, f = 40.3745. Structure annealed in 25 s, f = 40.8337. Structure annealed in 25 s, f = 39.3313. Structure annealed in 25 s, f = 55.1495. Structure annealed in 25 s, f = 39.8263. Structure annealed in 25 s, f = 39.2108. Structure annealed in 25 s, f = 39.5617. Structure annealed in 25 s, f = 41.6024. Structure annealed in 25 s, f = 39.1256. Structure annealed in 25 s, f = 37.8139. Structure annealed in 25 s, f = 44.2125. Structure annealed in 25 s, f = 36.3010. Structure annealed in 25 s, f = 45.5510. Structure annealed in 26 s, f = 43.7180. Structure annealed in 25 s, f = 39.0525. Structure annealed in 25 s, f = 56.4425. Structure annealed in 25 s, f = 56.0346. Structure annealed in 25 s, f = 37.6064. Structure annealed in 25 s, f = 60.9403. Structure annealed in 25 s, f = 40.3873. Structure annealed in 25 s, f = 36.0624. Structure annealed in 25 s, f = 37.6775. Structure annealed in 25 s, f = 39.4428. Structure annealed in 25 s, f = 41.3306. Structure annealed in 25 s, f = 44.7709. Structure annealed in 25 s, f = 37.5209. Structure annealed in 25 s, f = 48.8319. Structure annealed in 25 s, f = 37.3696. Structure annealed in 25 s, f = 37.9717. Structure annealed in 25 s, f = 35.9819. Structure annealed in 25 s, f = 43.7702. Structure annealed in 25 s, f = 38.5850. Structure annealed in 25 s, f = 41.6771. Structure annealed in 25 s, f = 50.8350. Structure annealed in 25 s, f = 47.1209. Structure annealed in 25 s, f = 51.3633. Structure annealed in 25 s, f = 44.4216. Structure annealed in 25 s, f = 41.3809. Structure annealed in 25 s, f = 42.0449. Structure annealed in 25 s, f = 42.4532. Structure annealed in 25 s, f = 41.0943. Structure annealed in 25 s, f = 54.4013. Structure annealed in 25 s, f = 41.5938. Structure annealed in 25 s, f = 41.2400. Structure annealed in 25 s, f = 55.0804. Structure annealed in 25 s, f = 37.8812. Structure annealed in 25 s, f = 37.1006. Structure annealed in 25 s, f = 38.4283. Structure annealed in 25 s, f = 39.4992. Structure annealed in 25 s, f = 40.8347. Structure annealed in 25 s, f = 37.9041. Structure annealed in 25 s, f = 39.9541. Structure annealed in 25 s, f = 43.7935. Structure annealed in 25 s, f = 47.1064. Structure annealed in 25 s, f = 41.2423. Structure annealed in 25 s, f = 38.8431. Structure annealed in 25 s, f = 42.6734. Structure annealed in 25 s, f = 38.9103. Structure annealed in 25 s, f = 40.1620. Structure annealed in 25 s, f = 43.9798. Structure annealed in 25 s, f = 46.8347. Structure annealed in 26 s, f = 84.3012. Structure annealed in 25 s, f = 38.5136. Structure annealed in 25 s, f = 39.0769. Structure annealed in 25 s, f = 41.7739. Structure annealed in 26 s, f = 40.4767. Structure annealed in 25 s, f = 40.1884. Structure annealed in 25 s, f = 47.6395. Structure annealed in 25 s, f = 49.2502. Structure annealed in 25 s, f = 40.2328. Structure annealed in 25 s, f = 39.4262. Structure annealed in 25 s, f = 38.9475. Structure annealed in 25 s, f = 41.3866. Structure annealed in 25 s, f = 37.5963. 100 structures finished in 56 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 35.98 475 0.0408 0.95 8 26.4 0.33 6 1.5840 8.06 2 36.06 461 0.0412 0.96 8 24.7 0.24 4 1.6337 9.60 3 36.30 477 0.0409 0.96 13 26.4 0.31 4 1.5323 9.51 4 36.71 485 0.0416 1.01 8 25.5 0.27 5 1.7092 9.73 5 37.10 473 0.0414 0.94 12 26.4 0.27 4 1.6273 9.19 6 37.37 492 0.0415 0.92 12 26.5 0.32 4 1.5253 10.02 7 37.52 492 0.0418 0.92 11 26.9 0.24 5 1.5999 9.83 8 37.56 473 0.0415 0.93 15 26.7 0.45 4 1.6227 9.25 9 37.60 466 0.0421 0.97 9 25.7 0.24 3 1.5694 10.63 10 37.61 478 0.0416 0.95 16 27.4 0.31 4 1.6441 9.56 11 37.68 486 0.0421 1.01 10 25.9 0.26 3 1.4654 8.42 12 37.81 485 0.0424 1.01 8 24.7 0.31 5 1.4543 8.32 13 37.88 493 0.0417 0.94 14 27.3 0.45 5 1.7015 10.35 14 37.90 492 0.0417 0.94 16 26.0 0.45 5 1.6453 9.40 15 37.97 487 0.0419 0.95 18 26.9 0.34 4 1.6035 8.43 16 38.27 481 0.0412 0.97 20 29.4 0.45 5 1.5093 8.63 17 38.43 484 0.0423 1.03 15 27.0 0.28 6 1.5251 8.90 18 38.51 456 0.0421 0.94 19 26.5 0.31 3 1.5779 8.26 19 38.53 490 0.0420 1.04 17 26.6 0.31 6 1.7668 9.87 20 38.78 472 0.0423 1.01 15 27.0 0.34 4 1.6336 9.97 Ave 37.58 480 0.0417 0.97 13 26.5 0.32 4 1.5965 9.30 +/- 0.79 10 0.0004 0.04 4 1.0 0.07 1 0.0782 0.73 Min 35.98 456 0.0408 0.92 8 24.7 0.24 3 1.4543 8.06 Max 38.78 493 0.0424 1.04 20 29.4 0.45 6 1.7668 10.63 Cut 0.02 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 87 s =================== NOE assignment cycle 4 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. 2220 of 2220 peaks, 2220 of 2220 assignments selected. Volume of 2220 peaks set. Calibration constant for peak list 1: 2.40E+07 Upper limit set for 2220 peaks. Distance bounds: All : 2220 100.0% Intraresidue, |i-j|=0 : 715 32.2% Sequential, |i-j|=1 : 707 31.8% Short-range, |i-j|<=1 : 1422 64.1% Medium-range, 1<|i-j|<5: 181 8.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 232 10.5% Limit 3.00-3.99 A : 881 39.7% Limit 4.00-4.99 A : 700 31.5% Limit 5.00-5.99 A : 384 17.3% Limit 6.00- A : 23 1.0% Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. 7151 of 9371 peaks, 7151 of 9371 assignments selected. Volume of 7151 peaks set. Calibration constant for peak list 2: 3.10E+07 Upper limit set for 7151 peaks. Distance bounds: All : 7151 100.0% Intraresidue, |i-j|=0 : 3902 54.6% Sequential, |i-j|=1 : 509 7.1% Short-range, |i-j|<=1 : 4411 61.7% Medium-range, 1<|i-j|<5: 159 2.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1322 18.5% Limit 3.00-3.99 A : 2457 34.4% Limit 4.00-4.99 A : 2030 28.4% Limit 5.00-5.99 A : 1051 14.7% Limit 6.00- A : 291 4.1% 9371 of 9371 peaks, 9371 of 9371 assignments selected. 0 of 9371 peaks, 0 of 9371 assignments selected. Assignment of 9371 peaks deleted. 9371 of 9371 peaks, 9371 of 9371 assignments selected. Distance restraint file "cycle3.upl" read, 4818 upper limits, 9469 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8403 upper limits added, 83/145 at lower/upper bound, average 4.25 A. 2506 duplicate distance restraints deleted. 1204 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4693 upper limits, 8861 assignments. Distance bounds: All : 4693 100.0% Intraresidue, |i-j|=0 : 1031 22.0% Sequential, |i-j|=1 : 1009 21.5% Short-range, |i-j|<=1 : 2040 43.5% Medium-range, 1<|i-j|<5: 1029 21.9% Long-range, |i-j|>=5 : 1624 34.6% Limit -2.99 A : 215 4.6% Limit 3.00-3.99 A : 1289 27.5% Limit 4.00-4.99 A : 1683 35.9% Limit 5.00-5.99 A : 1212 25.8% Limit 6.00- A : 294 6.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle4.upl" read, 4693 upper limits, 8861 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 4 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 9 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2087 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 24 s, f = 8.65286. Structure annealed in 23 s, f = 1.67307. Structure annealed in 24 s, f = 1.43362. Structure annealed in 24 s, f = 2.11909. Structure annealed in 24 s, f = 2.28174. Structure annealed in 24 s, f = 1.84798. Structure annealed in 24 s, f = 1.74492. Structure annealed in 24 s, f = 1.80321. Structure annealed in 23 s, f = 2.44933. Structure annealed in 24 s, f = 3.29200. Structure annealed in 24 s, f = 2.26664. Structure annealed in 24 s, f = 3.11104. Structure annealed in 24 s, f = 2.39862. Structure annealed in 24 s, f = 1.80545. Structure annealed in 24 s, f = 18.1824. Structure annealed in 24 s, f = 1.36355. Structure annealed in 24 s, f = 5.08670. Structure annealed in 24 s, f = 2.39667. Structure annealed in 24 s, f = 2.96527. Structure annealed in 24 s, f = 1.71746. Structure annealed in 24 s, f = 2.22869. Structure annealed in 24 s, f = 2.82503. Structure annealed in 24 s, f = 2.57118. Structure annealed in 24 s, f = 1.41620. Structure annealed in 24 s, f = 2.39671. Structure annealed in 24 s, f = 17.4423. Structure annealed in 24 s, f = 1.57733. Structure annealed in 24 s, f = 1.70552. Structure annealed in 24 s, f = 2.03913. Structure annealed in 24 s, f = 2.00440. Structure annealed in 24 s, f = 2.45184. Structure annealed in 24 s, f = 4.94094. Structure annealed in 24 s, f = 4.27752. Structure annealed in 24 s, f = 1.68164. Structure annealed in 24 s, f = 9.58118. Structure annealed in 24 s, f = 2.29305. Structure annealed in 24 s, f = 6.35541. Structure annealed in 24 s, f = 2.56640. Structure annealed in 24 s, f = 2.43509. Structure annealed in 24 s, f = 1.86254. Structure annealed in 24 s, f = 1.80367. Structure annealed in 24 s, f = 1.95965. Structure annealed in 24 s, f = 2.86433. Structure annealed in 24 s, f = 1.59389. Structure annealed in 24 s, f = 2.51067. Structure annealed in 24 s, f = 7.16473. Structure annealed in 24 s, f = 2.90045. Structure annealed in 24 s, f = 2.35683. Structure annealed in 24 s, f = 2.45991. Structure annealed in 24 s, f = 3.37332. Structure annealed in 24 s, f = 2.68627. Structure annealed in 24 s, f = 1.98611. Structure annealed in 24 s, f = 3.45468. Structure annealed in 24 s, f = 3.16034. Structure annealed in 24 s, f = 2.22058. Structure annealed in 24 s, f = 2.14399. Structure annealed in 24 s, f = 1.45552. Structure annealed in 24 s, f = 56.6656. Structure annealed in 24 s, f = 13.3251. Structure annealed in 23 s, f = 1.64852. Structure annealed in 24 s, f = 2.45798. Structure annealed in 24 s, f = 2.90559. Structure annealed in 24 s, f = 1.96583. Structure annealed in 23 s, f = 1.43098. Structure annealed in 23 s, f = 1.81923. Structure annealed in 24 s, f = 2.82096. Structure annealed in 24 s, f = 2.85847. Structure annealed in 24 s, f = 1.66914. Structure annealed in 24 s, f = 1.49886. Structure annealed in 24 s, f = 2.68279. Structure annealed in 24 s, f = 2.15007. Structure annealed in 24 s, f = 1.18613. Structure annealed in 24 s, f = 1.49364. Structure annealed in 24 s, f = 1.76043. Structure annealed in 24 s, f = 2.29702. Structure annealed in 24 s, f = 2.70340. Structure annealed in 24 s, f = 1.30148. Structure annealed in 23 s, f = 2.42034. Structure annealed in 24 s, f = 3.29315. Structure annealed in 24 s, f = 3.22643. Structure annealed in 24 s, f = 2.70841. Structure annealed in 23 s, f = 3.27446. Structure annealed in 24 s, f = 2.29844. Structure annealed in 24 s, f = 2.18434. Structure annealed in 24 s, f = 5.42208. Structure annealed in 23 s, f = 1.61248. Structure annealed in 23 s, f = 2.24403. Structure annealed in 24 s, f = 3.08612. Structure annealed in 24 s, f = 1.08505. Structure annealed in 23 s, f = 3.18015. Structure annealed in 24 s, f = 10.9536. Structure annealed in 23 s, f = 1.90080. Structure annealed in 24 s, f = 1.63758. Structure annealed in 24 s, f = 3.64268. Structure annealed in 24 s, f = 4.77636. Structure annealed in 24 s, f = 1.27784. Structure annealed in 24 s, f = 2.10190. Structure annealed in 24 s, f = 1.40725. Structure annealed in 24 s, f = 4.35398. Structure annealed in 24 s, f = 2.05002. 100 structures finished in 52 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.09 76 0.0051 0.23 1 5.2 0.22 0 0.3011 2.42 2 1.19 104 0.0055 0.24 0 6.2 0.20 0 0.3405 2.19 3 1.28 83 0.0054 0.22 1 6.0 0.24 0 0.3646 2.75 4 1.30 86 0.0055 0.23 0 6.5 0.20 0 0.4199 3.17 5 1.36 87 0.0058 0.31 1 6.1 0.20 0 0.4044 3.63 6 1.41 91 0.0058 0.27 2 6.0 0.24 0 0.3912 3.55 7 1.42 84 0.0060 0.26 1 6.2 0.20 0 0.2829 1.81 8 1.43 87 0.0058 0.23 1 6.9 0.24 0 0.4590 2.99 9 1.43 87 0.0063 0.24 0 5.9 0.20 0 0.3456 2.12 10 1.46 98 0.0064 0.31 1 6.5 0.20 0 0.3116 2.19 11 1.49 93 0.0061 0.32 1 6.0 0.24 0 0.4008 3.52 12 1.50 94 0.0064 0.31 1 5.9 0.24 0 0.3839 2.94 13 1.58 94 0.0060 0.26 0 7.1 0.20 0 0.4807 3.67 14 1.59 97 0.0065 0.26 1 6.6 0.23 0 0.3530 3.06 15 1.61 87 0.0066 0.29 1 6.1 0.23 0 0.3025 1.90 16 1.64 82 0.0060 0.34 2 6.8 0.22 0 0.3620 3.56 17 1.65 102 0.0071 0.38 0 6.2 0.20 0 0.3667 2.61 18 1.67 108 0.0068 0.31 0 6.7 0.19 0 0.4264 2.69 19 1.67 93 0.0068 0.34 1 6.0 0.25 0 0.3257 2.19 20 1.68 99 0.0061 0.22 2 7.5 0.24 0 0.3491 2.17 Ave 1.47 92 0.0061 0.28 1 6.3 0.22 0 0.3686 2.76 +/- 0.17 8 0.0005 0.05 1 0.5 0.02 0 0.0515 0.60 Min 1.09 76 0.0051 0.22 0 5.2 0.19 0 0.2829 1.81 Max 1.68 108 0.0071 0.38 2 7.5 0.25 0 0.4807 3.67 Cut 0.02 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 80 s =================== NOE assignment cycle 5 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. 2220 of 2220 peaks, 2220 of 2220 assignments selected. Volume of 2220 peaks set. Calibration constant for peak list 1: 2.40E+07 Upper limit set for 2220 peaks. Distance bounds: All : 2220 100.0% Intraresidue, |i-j|=0 : 715 32.2% Sequential, |i-j|=1 : 707 31.8% Short-range, |i-j|<=1 : 1422 64.1% Medium-range, 1<|i-j|<5: 181 8.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 232 10.5% Limit 3.00-3.99 A : 881 39.7% Limit 4.00-4.99 A : 700 31.5% Limit 5.00-5.99 A : 384 17.3% Limit 6.00- A : 23 1.0% Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. 7151 of 9371 peaks, 7151 of 9371 assignments selected. Volume of 7151 peaks set. Calibration constant for peak list 2: 3.10E+07 Upper limit set for 7151 peaks. Distance bounds: All : 7151 100.0% Intraresidue, |i-j|=0 : 3902 54.6% Sequential, |i-j|=1 : 509 7.1% Short-range, |i-j|<=1 : 4411 61.7% Medium-range, 1<|i-j|<5: 159 2.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1322 18.5% Limit 3.00-3.99 A : 2457 34.4% Limit 4.00-4.99 A : 2030 28.4% Limit 5.00-5.99 A : 1051 14.7% Limit 6.00- A : 291 4.1% 9371 of 9371 peaks, 9371 of 9371 assignments selected. 0 of 9371 peaks, 0 of 9371 assignments selected. Assignment of 9371 peaks deleted. 9371 of 9371 peaks, 9371 of 9371 assignments selected. Distance restraint file "cycle4.upl" read, 4693 upper limits, 8861 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8371 upper limits added, 78/165 at lower/upper bound, average 4.26 A. 2713 duplicate distance restraints deleted. 1155 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4503 upper limits, 7794 assignments. Distance bounds: All : 4503 100.0% Intraresidue, |i-j|=0 : 1017 22.6% Sequential, |i-j|=1 : 986 21.9% Short-range, |i-j|<=1 : 2003 44.5% Medium-range, 1<|i-j|<5: 967 21.5% Long-range, |i-j|>=5 : 1533 34.0% Limit -2.99 A : 197 4.4% Limit 3.00-3.99 A : 1224 27.2% Limit 4.00-4.99 A : 1582 35.1% Limit 5.00-5.99 A : 1181 26.2% Limit 6.00- A : 319 7.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle5.upl" read, 4503 upper limits, 7794 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 4 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 9 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2087 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 23 s, f = 0.476476. Structure annealed in 22 s, f = 3.36838. Structure annealed in 23 s, f = 0.492163. Structure annealed in 23 s, f = 0.836077. Structure annealed in 22 s, f = 0.970961. Structure annealed in 23 s, f = 0.358907. Structure annealed in 22 s, f = 36.4244. Structure annealed in 23 s, f = 0.428248. Structure annealed in 23 s, f = 0.491622. Structure annealed in 24 s, f = 0.309275. Structure annealed in 22 s, f = 0.699140. Structure annealed in 22 s, f = 5.03323. Structure annealed in 22 s, f = 0.654603. Structure annealed in 22 s, f = 1.60838. Structure annealed in 22 s, f = 2.74292. Structure annealed in 22 s, f = 1.69886. Structure annealed in 22 s, f = 4.42507. Structure annealed in 22 s, f = 0.489204. Structure annealed in 23 s, f = 0.649510. Structure annealed in 23 s, f = 0.423855. Structure annealed in 22 s, f = 2.60693. Structure annealed in 22 s, f = 0.508985. Structure annealed in 23 s, f = 9.47414. Structure annealed in 22 s, f = 2.76306. Structure annealed in 22 s, f = 3.59527. Structure annealed in 23 s, f = 1.59833. Structure annealed in 22 s, f = 1.61081. Structure annealed in 22 s, f = 0.552692. Structure annealed in 22 s, f = 0.682971. Structure annealed in 24 s, f = 0.550069. Structure annealed in 22 s, f = 0.819166. Structure annealed in 22 s, f = 1.10138. Structure annealed in 22 s, f = 0.864067. Structure annealed in 22 s, f = 1.54068. Structure annealed in 22 s, f = 0.835270. Structure annealed in 22 s, f = 4.61846. Structure annealed in 22 s, f = 1.67632. Structure annealed in 22 s, f = 0.644763. Structure annealed in 22 s, f = 2.66820. Structure annealed in 22 s, f = 1.45441. Structure annealed in 22 s, f = 7.40136. Structure annealed in 22 s, f = 0.937831. Structure annealed in 22 s, f = 13.1850. Structure annealed in 24 s, f = 0.735143. Structure annealed in 23 s, f = 1.03391. Structure annealed in 22 s, f = 1.61056. Structure annealed in 22 s, f = 2.14431. Structure annealed in 22 s, f = 0.583327. Structure annealed in 22 s, f = 1.17364. Structure annealed in 24 s, f = 0.464091. Structure annealed in 22 s, f = 0.998101. Structure annealed in 23 s, f = 0.298018. Structure annealed in 22 s, f = 1.60003. Structure annealed in 22 s, f = 1.08224. Structure annealed in 23 s, f = 0.580261. Structure annealed in 22 s, f = 2.06180. Structure annealed in 22 s, f = 0.620059. Structure annealed in 22 s, f = 0.549412. Structure annealed in 22 s, f = 6.02667. Structure annealed in 22 s, f = 1.98525. Structure annealed in 22 s, f = 1.88963. Structure annealed in 22 s, f = 12.1746. Structure annealed in 22 s, f = 3.83960. Structure annealed in 22 s, f = 1.55250. Structure annealed in 22 s, f = 0.831140. Structure annealed in 22 s, f = 0.502055. Structure annealed in 23 s, f = 0.592582. Structure annealed in 23 s, f = 0.509862. Structure annealed in 22 s, f = 0.716941. Structure annealed in 22 s, f = 1.29169. Structure annealed in 23 s, f = 0.716535. Structure annealed in 24 s, f = 0.375924. Structure annealed in 23 s, f = 0.405052. Structure annealed in 23 s, f = 0.454045. Structure annealed in 22 s, f = 2.15549. Structure annealed in 22 s, f = 3.27033. Structure annealed in 22 s, f = 0.790194. Structure annealed in 22 s, f = 0.723284. Structure annealed in 22 s, f = 1.88859. Structure annealed in 23 s, f = 0.479064. Structure annealed in 22 s, f = 1.51178. Structure annealed in 22 s, f = 2.56362. Structure annealed in 22 s, f = 2.26789. Structure annealed in 23 s, f = 0.590265. Structure annealed in 22 s, f = 1.60713. Structure annealed in 22 s, f = 13.8560. Structure annealed in 22 s, f = 0.580831. Structure annealed in 22 s, f = 2.15666. Structure annealed in 22 s, f = 2.41711. Structure annealed in 22 s, f = 1.35878. Structure annealed in 23 s, f = 0.330048. Structure annealed in 22 s, f = 0.836288. Structure annealed in 24 s, f = 0.288285. Structure annealed in 22 s, f = 1.46836. Structure annealed in 22 s, f = 1.05951. Structure annealed in 22 s, f = 1.81069. Structure annealed in 23 s, f = 0.483557. Structure annealed in 22 s, f = 2.07177. Structure annealed in 24 s, f = 0.489134. Structure annealed in 23 s, f = 42.0898. 100 structures finished in 51 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.29 13 0.0020 0.17 0 1.9 0.19 0 0.0690 0.56 2 0.30 15 0.0012 0.06 1 2.1 0.22 0 0.0796 0.76 3 0.31 26 0.0020 0.13 0 2.4 0.16 0 0.0736 0.70 4 0.33 26 0.0018 0.08 0 2.7 0.16 0 0.1200 1.40 5 0.36 22 0.0019 0.11 1 2.5 0.21 0 0.1052 0.67 6 0.38 22 0.0027 0.17 0 2.6 0.17 0 0.1124 0.66 7 0.41 18 0.0021 0.17 1 2.5 0.24 0 0.0483 0.42 8 0.42 22 0.0019 0.10 1 2.7 0.25 0 0.0905 0.63 9 0.43 26 0.0028 0.22 0 2.7 0.18 0 0.2199 1.78 10 0.45 32 0.0026 0.12 0 3.0 0.17 0 0.1083 0.72 11 0.46 43 0.0030 0.21 0 3.2 0.16 0 0.1455 0.99 12 0.48 21 0.0021 0.11 1 2.7 0.25 0 0.1113 0.69 13 0.48 35 0.0036 0.24 0 2.8 0.16 0 0.2874 2.37 14 0.48 33 0.0031 0.22 0 3.1 0.17 0 0.1398 0.79 15 0.49 30 0.0030 0.19 1 3.1 0.21 0 0.1319 0.86 16 0.49 30 0.0035 0.26 0 3.0 0.16 0 0.0972 0.73 17 0.49 22 0.0026 0.18 0 3.5 0.16 0 0.1431 0.94 18 0.49 40 0.0027 0.17 0 3.5 0.16 0 0.1172 0.69 19 0.50 25 0.0031 0.16 1 2.7 0.23 0 0.0934 0.55 20 0.51 50 0.0039 0.18 0 2.9 0.16 0 0.1320 1.05 Ave 0.43 28 0.0026 0.16 0 2.8 0.19 0 0.1213 0.90 +/- 7.28E-02 9 0.0007 0.05 0 0.4 0.03 0 0.0519 0.45 Min 0.29 13 0.0012 0.06 0 1.9 0.16 0 0.0483 0.42 Max 0.51 50 0.0039 0.26 1 3.5 0.25 0 0.2874 2.37 Cut 0.02 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 79 s =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. 2220 of 2220 peaks, 2220 of 2220 assignments selected. Volume of 2220 peaks set. Calibration constant for peak list 1: 2.40E+07 Upper limit set for 2220 peaks. Distance bounds: All : 2220 100.0% Intraresidue, |i-j|=0 : 715 32.2% Sequential, |i-j|=1 : 707 31.8% Short-range, |i-j|<=1 : 1422 64.1% Medium-range, 1<|i-j|<5: 181 8.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 232 10.5% Limit 3.00-3.99 A : 881 39.7% Limit 4.00-4.99 A : 700 31.5% Limit 5.00-5.99 A : 384 17.3% Limit 6.00- A : 23 1.0% Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. 7151 of 9371 peaks, 7151 of 9371 assignments selected. Volume of 7151 peaks set. Calibration constant for peak list 2: 3.10E+07 Upper limit set for 7151 peaks. Distance bounds: All : 7151 100.0% Intraresidue, |i-j|=0 : 3902 54.6% Sequential, |i-j|=1 : 509 7.1% Short-range, |i-j|<=1 : 4411 61.7% Medium-range, 1<|i-j|<5: 159 2.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1322 18.5% Limit 3.00-3.99 A : 2457 34.4% Limit 4.00-4.99 A : 2030 28.4% Limit 5.00-5.99 A : 1051 14.7% Limit 6.00- A : 291 4.1% 9371 of 9371 peaks, 9371 of 9371 assignments selected. 0 of 9371 peaks, 0 of 9371 assignments selected. Assignment of 9371 peaks deleted. 9371 of 9371 peaks, 9371 of 9371 assignments selected. Distance restraint file "cycle5.upl" read, 4503 upper limits, 7794 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8357 upper limits added, 79/171 at lower/upper bound, average 4.26 A. 2845 duplicate distance restraints deleted. 1125 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4387 upper limits, 7051 assignments. Distance bounds: All : 4387 100.0% Intraresidue, |i-j|=0 : 1014 23.1% Sequential, |i-j|=1 : 957 21.8% Short-range, |i-j|<=1 : 1971 44.9% Medium-range, 1<|i-j|<5: 931 21.2% Long-range, |i-j|>=5 : 1485 33.9% Limit -2.99 A : 201 4.6% Limit 3.00-3.99 A : 1194 27.2% Limit 4.00-4.99 A : 1518 34.6% Limit 5.00-5.99 A : 1166 26.6% Limit 6.00- A : 308 7.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle6.upl" read, 4387 upper limits, 7051 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 4 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 9 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2087 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 21 s, f = 0.588353. Structure annealed in 22 s, f = 0.602879. Structure annealed in 21 s, f = 1.86675. Structure annealed in 21 s, f = 3.91504. Structure annealed in 22 s, f = 62.2625. Structure annealed in 21 s, f = 1.76730. Structure annealed in 21 s, f = 1.65472. Structure annealed in 21 s, f = 1.59592. Structure annealed in 21 s, f = 1.27091. Structure annealed in 21 s, f = 2.46693. Structure annealed in 21 s, f = 0.788109. Structure annealed in 21 s, f = 0.450588. Structure annealed in 21 s, f = 0.423904. Structure annealed in 21 s, f = 12.9457. Structure annealed in 21 s, f = 1.07687. Structure annealed in 21 s, f = 6.77880. Structure annealed in 21 s, f = 1.02238. Structure annealed in 21 s, f = 2.65680. Structure annealed in 21 s, f = 1.89875. Structure annealed in 21 s, f = 1.02027. Structure annealed in 22 s, f = 14.9745. Structure annealed in 22 s, f = 11.2888. Structure annealed in 22 s, f = 0.288690. Structure annealed in 21 s, f = 1.15541. Structure annealed in 21 s, f = 14.5039. Structure annealed in 21 s, f = 1.12629. Structure annealed in 21 s, f = 1.86952. Structure annealed in 21 s, f = 3.70666. Structure annealed in 22 s, f = 0.482044. Structure annealed in 21 s, f = 0.839285. Structure annealed in 21 s, f = 0.705709. Structure annealed in 21 s, f = 0.901694. Structure annealed in 21 s, f = 1.97890. Structure annealed in 21 s, f = 1.30584. Structure annealed in 21 s, f = 0.620897. Structure annealed in 21 s, f = 2.27997. Structure annealed in 22 s, f = 0.733760. Structure annealed in 22 s, f = 2.47233. Structure annealed in 21 s, f = 2.07721. Structure annealed in 21 s, f = 1.78606. Structure annealed in 21 s, f = 1.08959. Structure annealed in 21 s, f = 0.464016. Structure annealed in 21 s, f = 0.921483. Structure annealed in 21 s, f = 0.483958. Structure annealed in 21 s, f = 0.584391. Structure annealed in 22 s, f = 0.435265. Structure annealed in 21 s, f = 1.56003. Structure annealed in 22 s, f = 10.9436. Structure annealed in 22 s, f = 51.6284. Structure annealed in 21 s, f = 0.932799. Structure annealed in 21 s, f = 0.351732. Structure annealed in 21 s, f = 6.05500. Structure annealed in 23 s, f = 0.245756. Structure annealed in 21 s, f = 1.93056. Structure annealed in 21 s, f = 0.846625. Structure annealed in 21 s, f = 0.674785. Structure annealed in 21 s, f = 14.4273. Structure annealed in 21 s, f = 0.504684. Structure annealed in 21 s, f = 0.498217. Structure annealed in 21 s, f = 1.01962. Structure annealed in 23 s, f = 0.718343. Structure annealed in 21 s, f = 1.50610. Structure annealed in 21 s, f = 1.14631. Structure annealed in 22 s, f = 0.560947. Structure annealed in 21 s, f = 1.76781. Structure annealed in 21 s, f = 2.84374. Structure annealed in 21 s, f = 1.15601. Structure annealed in 21 s, f = 10.7108. Structure annealed in 21 s, f = 0.604579. Structure annealed in 21 s, f = 0.684131. Structure annealed in 21 s, f = 1.07928. Structure annealed in 21 s, f = 0.493854. Structure annealed in 21 s, f = 0.542413. Structure annealed in 21 s, f = 1.83831. Structure annealed in 21 s, f = 0.596350. Structure annealed in 21 s, f = 2.75391. Structure annealed in 21 s, f = 0.787781. Structure annealed in 21 s, f = 0.513487. Structure annealed in 21 s, f = 0.388487. Structure annealed in 23 s, f = 0.218543. Structure annealed in 21 s, f = 1.54142. Structure annealed in 21 s, f = 1.30309. Structure annealed in 21 s, f = 1.77362. Structure annealed in 21 s, f = 14.4513. Structure annealed in 21 s, f = 1.08011. Structure annealed in 21 s, f = 0.805309. Structure annealed in 21 s, f = 2.95041. Structure annealed in 21 s, f = 0.557188. Structure annealed in 21 s, f = 13.1884. Structure annealed in 21 s, f = 1.59368. Structure annealed in 22 s, f = 2.22210. Structure annealed in 21 s, f = 1.39045. Structure annealed in 21 s, f = 1.61999. Structure annealed in 22 s, f = 0.660760. Structure annealed in 21 s, f = 1.52381. Structure annealed in 21 s, f = 3.05277. Structure annealed in 23 s, f = 0.203485. Structure annealed in 21 s, f = 0.423553. Structure annealed in 21 s, f = 0.997675. Structure annealed in 21 s, f = 0.379507. 100 structures finished in 49 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.20 18 0.0018 0.10 0 1.8 0.16 0 0.0509 0.40 2 0.22 14 0.0021 0.15 0 1.8 0.13 0 0.1078 0.87 3 0.25 15 0.0016 0.09 0 1.9 0.17 0 0.0617 0.54 4 0.29 11 0.0021 0.18 1 1.9 0.24 0 0.0733 0.66 5 0.35 23 0.0028 0.14 0 2.7 0.14 0 0.0572 0.39 6 0.38 14 0.0036 0.29 1 1.8 0.22 0 0.1245 1.34 7 0.39 11 0.0039 0.30 1 1.7 0.21 0 0.0456 0.38 8 0.42 24 0.0036 0.27 0 2.3 0.20 0 0.1284 1.43 9 0.42 15 0.0032 0.22 1 2.3 0.23 0 0.1022 1.02 10 0.44 18 0.0042 0.38 0 1.9 0.17 0 0.0544 0.34 11 0.45 28 0.0043 0.31 0 2.2 0.14 0 0.0854 0.75 12 0.46 33 0.0039 0.27 0 2.3 0.19 0 0.1594 1.45 13 0.48 19 0.0043 0.43 1 2.1 0.22 0 0.0662 0.66 14 0.48 20 0.0049 0.30 0 2.1 0.13 0 0.0663 0.51 15 0.49 26 0.0047 0.30 0 2.1 0.19 0 0.0781 0.81 16 0.50 27 0.0045 0.30 0 2.2 0.15 0 0.1178 1.00 17 0.50 15 0.0041 0.30 0 2.4 0.15 0 0.1361 1.50 18 0.51 26 0.0039 0.23 1 2.6 0.21 0 0.2377 2.69 19 0.54 22 0.0045 0.30 0 2.6 0.20 0 0.1276 0.87 20 0.56 36 0.0050 0.45 0 2.4 0.15 0 0.0815 0.57 Ave 0.42 21 0.0037 0.27 0 2.2 0.18 0 0.0981 0.91 +/- 0.10 7 0.0010 0.10 0 0.3 0.03 0 0.0453 0.55 Min 0.20 11 0.0016 0.09 0 1.7 0.13 0 0.0456 0.34 Max 0.56 36 0.0050 0.45 1 2.7 0.24 0 0.2377 2.69 Cut 0.02 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 76 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. 2220 of 2220 peaks, 2220 of 2220 assignments selected. Volume of 2220 peaks set. Calibration constant for peak list 1: 2.40E+07 Upper limit set for 2220 peaks. Distance bounds: All : 2220 100.0% Intraresidue, |i-j|=0 : 715 32.2% Sequential, |i-j|=1 : 707 31.8% Short-range, |i-j|<=1 : 1422 64.1% Medium-range, 1<|i-j|<5: 181 8.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 232 10.5% Limit 3.00-3.99 A : 881 39.7% Limit 4.00-4.99 A : 700 31.5% Limit 5.00-5.99 A : 384 17.3% Limit 6.00- A : 23 1.0% Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 8131. *** WARNING: Inconsistent heavy atom assignment for peak 8905. *** WARNING: Inconsistent heavy atom assignment for peak 9005. *** WARNING: Inconsistent heavy atom assignment for peak 14572. *** WARNING: Inconsistent heavy atom assignment for peak 14611. *** WARNING: Inconsistent heavy atom assignment for peak 14669. *** WARNING: Inconsistent heavy atom assignment for peak 14677. *** WARNING: Inconsistent heavy atom assignment for peak 14679. Peak list "cnoeabs.peaks" read, 7151 peaks, 4570 assignments. 7151 of 9371 peaks, 7151 of 9371 assignments selected. Volume of 7151 peaks set. Calibration constant for peak list 2: 3.10E+07 Upper limit set for 7151 peaks. Distance bounds: All : 7151 100.0% Intraresidue, |i-j|=0 : 3902 54.6% Sequential, |i-j|=1 : 509 7.1% Short-range, |i-j|<=1 : 4411 61.7% Medium-range, 1<|i-j|<5: 159 2.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 1322 18.5% Limit 3.00-3.99 A : 2457 34.4% Limit 4.00-4.99 A : 2030 28.4% Limit 5.00-5.99 A : 1051 14.7% Limit 6.00- A : 291 4.1% 9371 of 9371 peaks, 9371 of 9371 assignments selected. 0 of 9371 peaks, 0 of 9371 assignments selected. Assignment of 9371 peaks deleted. 9371 of 9371 peaks, 9371 of 9371 assignments selected. Distance restraint file "cycle6.upl" read, 4387 upper limits, 7051 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 2220 of 9371 peaks, 2729 of 17197 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2220 peaks, 2704 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2220 peaks, 1603 assignments. 7151 of 9371 peaks, 14468 of 17197 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7151 peaks, 14389 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7151 peaks, 4567 assignments. 8365 upper limits added, 86/180 at lower/upper bound, average 4.26 A. 2842 duplicate distance restraints deleted. 1976 ambiguous distance restraints replaced by 3194 unambiguous ones. 2459 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4282 upper limits, 4282 assignments. Distance bounds: All : 4282 100.0% Intraresidue, |i-j|=0 : 853 19.9% Sequential, |i-j|=1 : 988 23.1% Short-range, |i-j|<=1 : 1841 43.0% Medium-range, 1<|i-j|<5: 988 23.1% Long-range, |i-j|>=5 : 1453 33.9% Limit -2.99 A : 94 2.2% Limit 3.00-3.99 A : 1002 23.4% Limit 4.00-4.99 A : 1344 31.4% Limit 5.00-5.99 A : 1215 28.4% Limit 6.00- A : 627 14.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle7.upl" read, 4282 upper limits, 4282 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 4 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 9 stereospecific assignments added. Angle restraint file "cycle.aco" read, 2087 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 18 s, f = 1.53770. Structure annealed in 18 s, f = 0.579580. Structure annealed in 18 s, f = 2.70274. Structure annealed in 18 s, f = 2.24747. Structure annealed in 18 s, f = 1.80207. Structure annealed in 18 s, f = 2.79657. Structure annealed in 18 s, f = 1.49133. Structure annealed in 18 s, f = 0.706228. Structure annealed in 18 s, f = 0.552859. Structure annealed in 18 s, f = 1.69420. Structure annealed in 18 s, f = 4.90174. Structure annealed in 18 s, f = 2.29498. Structure annealed in 18 s, f = 0.632494. Structure annealed in 18 s, f = 0.541210. Structure annealed in 18 s, f = 0.658071. Structure annealed in 18 s, f = 0.803157. Structure annealed in 18 s, f = 0.876524. Structure annealed in 18 s, f = 0.564437. Structure annealed in 18 s, f = 0.672021. Structure annealed in 18 s, f = 2.09921. Structure annealed in 18 s, f = 14.1660. Structure annealed in 18 s, f = 3.29705. Structure annealed in 18 s, f = 0.830230. Structure annealed in 18 s, f = 2.63259. Structure annealed in 18 s, f = 2.46950. Structure annealed in 18 s, f = 2.61272. Structure annealed in 18 s, f = 2.13622. Structure annealed in 18 s, f = 3.62987. Structure annealed in 18 s, f = 1.98875. Structure annealed in 18 s, f = 2.30713. Structure annealed in 18 s, f = 3.61066. Structure annealed in 18 s, f = 49.8730. Structure annealed in 19 s, f = 0.552867. Structure annealed in 18 s, f = 2.21110. Structure annealed in 18 s, f = 1.79278. Structure annealed in 18 s, f = 0.741733. Structure annealed in 18 s, f = 2.80506. Structure annealed in 19 s, f = 0.524248. Structure annealed in 18 s, f = 2.35503. Structure annealed in 18 s, f = 0.567747. Structure annealed in 18 s, f = 1.68019. Structure annealed in 18 s, f = 0.713863. Structure annealed in 18 s, f = 1.18149. Structure annealed in 18 s, f = 0.570284. Structure annealed in 18 s, f = 0.983456. Structure annealed in 18 s, f = 1.03365. Structure annealed in 18 s, f = 1.14165. Structure annealed in 18 s, f = 2.39543. Structure annealed in 18 s, f = 1.35031. Structure annealed in 19 s, f = 0.545767. Structure annealed in 19 s, f = 0.496836. Structure annealed in 19 s, f = 1.16059. Structure annealed in 18 s, f = 0.564954. Structure annealed in 18 s, f = 13.7247. Structure annealed in 18 s, f = 1.38010. Structure annealed in 18 s, f = 0.586671. Structure annealed in 18 s, f = 0.446916. Structure annealed in 18 s, f = 2.24624. Structure annealed in 19 s, f = 0.450432. Structure annealed in 18 s, f = 0.532291. Structure annealed in 18 s, f = 0.896764. Structure annealed in 18 s, f = 0.753774. Structure annealed in 18 s, f = 2.87025. Structure annealed in 18 s, f = 0.758056. Structure annealed in 18 s, f = 2.55556. Structure annealed in 18 s, f = 2.72662. Structure annealed in 19 s, f = 0.567670. Structure annealed in 18 s, f = 0.571075. Structure annealed in 19 s, f = 0.357993. Structure annealed in 18 s, f = 0.795594. Structure annealed in 18 s, f = 0.741473. Structure annealed in 18 s, f = 1.51164. Structure annealed in 18 s, f = 3.30126. Structure annealed in 18 s, f = 1.30867. Structure annealed in 18 s, f = 1.45679. Structure annealed in 18 s, f = 2.50028. Structure annealed in 18 s, f = 1.26338. Structure annealed in 18 s, f = 2.72999. Structure annealed in 18 s, f = 1.20096. Structure annealed in 18 s, f = 2.67711. Structure annealed in 18 s, f = 2.32355. Structure annealed in 18 s, f = 0.709985. Structure annealed in 18 s, f = 0.707239. Structure annealed in 18 s, f = 1.07310. Structure annealed in 19 s, f = 429.759. Structure annealed in 18 s, f = 0.550344. Structure annealed in 18 s, f = 2.01868. Structure annealed in 18 s, f = 6.23671. Structure annealed in 18 s, f = 1.94759. Structure annealed in 18 s, f = 0.633191. Structure annealed in 18 s, f = 2.89103. Structure annealed in 18 s, f = 3.08642. Structure annealed in 19 s, f = 0.429289. Structure annealed in 18 s, f = 10.0300. Structure annealed in 18 s, f = 2.27051. Structure annealed in 18 s, f = 0.553358. Structure annealed in 18 s, f = 2.49323. Structure annealed in 18 s, f = 0.571654. Structure annealed in 18 s, f = 0.490193. Structure annealed in 18 s, f = 5.60252. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.36 32 0.0037 0.16 0 2.4 0.17 0 0.0674 0.51 2 0.43 36 0.0049 0.23 0 2.1 0.17 0 0.1368 1.09 3 0.45 37 0.0037 0.16 1 2.6 0.22 0 0.1395 1.01 4 0.45 34 0.0041 0.18 1 2.7 0.20 0 0.1222 1.06 5 0.49 36 0.0044 0.17 1 2.6 0.22 0 0.0963 1.04 6 0.50 45 0.0045 0.17 1 2.6 0.23 0 0.1629 0.97 7 0.52 31 0.0050 0.32 0 2.5 0.19 0 0.1525 1.53 8 0.53 30 0.0057 0.35 0 2.2 0.18 0 0.0582 0.56 9 0.54 56 0.0051 0.17 1 2.8 0.24 0 0.0947 0.68 10 0.55 51 0.0058 0.26 0 2.5 0.18 0 0.1690 1.25 11 0.55 51 0.0050 0.17 1 3.0 0.24 0 0.1437 1.35 12 0.55 44 0.0057 0.38 1 2.7 0.22 0 0.1218 1.14 13 0.55 49 0.0056 0.23 0 2.9 0.19 0 0.0502 0.32 14 0.55 43 0.0058 0.37 0 2.6 0.20 0 0.1119 0.78 15 0.56 54 0.0045 0.14 1 3.1 0.24 0 0.2083 1.87 16 0.56 54 0.0050 0.16 1 3.0 0.24 0 0.1574 1.67 17 0.57 40 0.0057 0.27 1 2.4 0.24 0 0.1819 1.45 18 0.57 38 0.0048 0.25 2 2.9 0.23 0 0.1783 1.31 19 0.57 42 0.0051 0.30 2 2.8 0.22 0 0.1872 1.68 20 0.57 30 0.0052 0.25 2 2.5 0.22 0 0.1199 0.76 Ave 0.52 42 0.0050 0.23 1 2.7 0.21 0 0.1330 1.10 +/- 5.71E-02 8 0.0006 0.07 1 0.3 0.02 0 0.0429 0.41 Min 0.36 30 0.0037 0.14 0 2.1 0.17 0 0.0502 0.32 Max 0.57 56 0.0058 0.38 2 3.1 0.24 0 0.2083 1.87 Cut 0.02 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 71 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4282 upper limits, 4282 assignments. Chemical shift list "noec_sw.prot" read, 1292 chemical shifts. Peak list "nnoeabs.peaks" read, 2220 peaks, 1603 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 1 MET HG2 HG3 0.4070 20 ******************** swapped 2 LEU QD1 QD2 7.3459 20 -------------------- as input 3 LEU HB2 HB3 0.8411 20 -------------------- as input 3 LEU QD1 QD2 15.3662 20 -------------------- as input 4 TYR HB2 HB3 0.4200 20 -------------------- as input 5 VAL QG1 QG2 19.3571 20 -------------------- as input 6 LEU HB2 HB3 1.8831 20 -------------------- as input 6 LEU QD1 QD2 19.1966 20 -------------------- as input 7 ILE HG12 HG13 2.7428 20 ******************** swapped 8 ILE HG12 HG13 1.3290 20 ******************** swapped 12 LYS HB2 HB3 2.0231 20 ******************** swapped 13 LYS HB2 HB3 0.5679 20 -------------------- as input 14 LEU HB2 HB3 4.2747 20 -------------------- as input 14 LEU QD1 QD2 40.4536 20 -------------------- as input 15 ILE HG12 HG13 3.3829 20 -------------------- as input 16 GLU HB2 HB3 0.7675 20 -------------------- as input 17 GLU HB2 HB3 2.0177 20 ******************** swapped 19 ARG HB2 HB3 1.5662 20 ******************** swapped 20 LYS HB2 HB3 0.6340 20 ******************** swapped 21 MET HB2 HB3 2.0951 20 -------------------- as input 21 MET HG2 HG3 2.7420 20 ******************** swapped 23 GLU HG2 HG3 1.0023 20 ******************** swapped 24 LYS HB2 HB3 1.5242 20 -------------------- as input 24 LYS HD2 HD3 0.7667 20 -------------------- as input 27 LEU HB2 HB3 1.1172 20 -------------------- as input 27 LEU QD1 QD2 17.4430 20 -------------------- as input 28 GLU HB2 HB3 0.3624 20 ******************** swapped 29 LEU HB2 HB3 1.2269 20 -------------------- as input 29 LEU QD1 QD2 23.4262 20 -------------------- as input 30 ARG HB2 HB3 1.2477 20 ******************** swapped 32 VAL QG1 QG2 32.4467 20 -------------------- as input 33 LYS HB2 HB3 1.3173 20 -------------------- as input 33 LYS HG2 HG3 2.7373 20 ******************** swapped 33 LYS HD2 HD3 0.2195 20 -------------------- as input 35 GLU HB2 HB3 2.9631 20 ******************** swapped 36 ASP HB2 HB3 4.2035 20 -------------------- as input 37 GLU HB2 HB3 0.9891 20 -------------------- as input 38 LEU HB2 HB3 1.8816 20 ******************** swapped 38 LEU QD1 QD2 14.7245 20 -------------------- as input 39 LYS HB2 HB3 3.0964 20 ******************** swapped 39 LYS HG2 HG3 1.0747 20 ******************** swapped 40 LYS HB2 HB3 1.3056 20 ******************** swapped 41 TYR HB2 HB3 1.0895 20 ******************** swapped 42 LEU HB2 HB3 4.3631 20 -------------------- as input 42 LEU QD1 QD2 25.4150 20 -------------------- as input 44 GLU HG2 HG3 1.0917 20 -------------------- as input 45 PHE HB2 HB3 2.6891 20 -------------------- as input 46 ARG HB2 HB3 0.3039 20 -------------------- as input 48 GLU HB2 HB3 3.9964 20 ******************** swapped 50 GLN HB2 HB3 0.7338 20 ******************** swapped 50 GLN HG2 HG3 1.1240 20 ******************** swapped 51 ASN HB2 HB3 4.9389 20 ******************** swapped 51 ASN HD21 HD22 1.3233 20 ******************** swapped 52 ILE HG12 HG13 0.6633 20 -------------------- as input 53 LYS HB2 HB3 1.9789 20 ******************** swapped 53 LYS HG2 HG3 5.4584 20 -------------------- as input 53 LYS HD2 HD3 0.5686 20 -------------------- as input 54 VAL QG1 QG2 24.8140 20 -------------------- as input 55 LEU HB2 HB3 0.3629 20 -------------------- as input 55 LEU QD1 QD2 42.4929 20 -------------------- as input 56 ILE HG12 HG13 3.6074 20 ******************** swapped 57 LEU HB2 HB3 6.4905 20 ******************** swapped 57 LEU QD1 QD2 25.1564 20 -------------------- as input 58 VAL QG1 QG2 43.4682 20 -------------------- as input 60 ASN HB2 HB3 1.5806 20 -------------------- as input 60 ASN HD21 HD22 3.1980 20 -------------------- as input 63 GLU HB2 HB3 1.2279 20 ******************** swapped 63 GLU HG2 HG3 2.1383 20 ******************** swapped 64 LEU HB2 HB3 7.9048 20 ******************** swapped 64 LEU QD1 QD2 8.3123 20 -------------------- as input 65 ASP HB2 HB3 4.0627 20 -------------------- as input 66 LYS HB2 HB3 3.8756 20 ******************** swapped 66 LYS HG2 HG3 5.8416 20 -------------------- as input 66 LYS HD2 HD3 4.0748 20 ******************** swapped 68 LYS HB2 HB3 2.1660 20 -------------------- as input 68 LYS HG2 HG3 1.1164 20 -------------------- as input 69 GLU HB2 HB3 5.2669 20 -------------------- as input 69 GLU HG2 HG3 0.7314 20 ******************** swapped 70 LEU HB2 HB3 2.6708 20 -------------------- as input 70 LEU QD1 QD2 21.8648 20 -------------------- as input 72 GLN HB2 HB3 0.8808 20 ******************** swapped 73 LYS HB2 HB3 2.4114 20 -------------------- as input 73 LYS HG2 HG3 1.9430 20 ******************** swapped 74 MET HB2 HB3 0.6449 20 ******************** swapped 75 GLU HB2 HB3 0.9803 20 ******************** swapped 76 ILE HG12 HG13 1.0134 20 ******************** swapped 78 VAL QG1 QG2 22.8721 20 -------------------- as input 82 LYS HB2 HB3 5.4282 20 -------------------- as input 82 LYS HG2 HG3 0.7177 20 ******************** swapped 82 LYS HD2 HD3 2.8690 20 ******************** swapped 82 LYS HE2 HE3 0.7482 20 -------------------- as input 83 VAL QG1 QG2 29.0543 20 -------------------- as input 86 PRO HB2 HB3 4.1718 20 ******************** swapped 86 PRO HD2 HD3 0.9321 20 -------------------- as input 88 GLU HB2 HB3 0.8425 20 -------------------- as input 88 GLU HG2 HG3 0.8319 20 -------------------- as input 90 LYS HB2 HB3 2.7858 20 -------------------- as input 90 LYS HG2 HG3 0.6130 20 ******************** swapped 90 LYS HD2 HD3 4.5302 20 ******************** swapped 92 TRP HB2 HB3 0.4176 20 -------------------- as input 93 ILE HG12 HG13 1.2988 20 -------------------- as input 94 LYS HB2 HB3 0.3924 20 ******************** swapped 103 LEU QD1 QD2 0.3871 20 -------------------- as input 103 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1292 chemical shifts. Macro file "finalstereo.cya" written, 103 stereospecific assignments. Number of modified restraints: 4338 Distance restraint file "final.upl" written, 4338 upper limits, 4338 assignments. Distance bounds: All : 4338 100.0% Intraresidue, |i-j|=0 : 889 20.5% Sequential, |i-j|=1 : 996 23.0% Short-range, |i-j|<=1 : 1885 43.5% Medium-range, 1<|i-j|<5: 999 23.0% Long-range, |i-j|>=5 : 1454 33.5% Limit -2.99 A : 94 2.2% Limit 3.00-3.99 A : 1053 24.3% Limit 4.00-4.99 A : 1435 33.1% Limit 5.00-5.99 A : 1207 27.8% Limit 6.00- A : 549 12.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. 103 stereospecific assignments defined. Distance restraint file "final.upl" read, 4338 upper limits, 4338 assignments. Angle restraint file "talos.aco" read, 156 restraints for 156 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "final.aco" read, 1239 restraints for 413 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 9.477254E-02. Structure annealed in 18 s, f = 0.466078. Structure annealed in 18 s, f = 0.381338. Structure annealed in 19 s, f = 0.210445. Structure annealed in 18 s, f = 0.101620. Structure annealed in 18 s, f = 12.0906. Structure annealed in 18 s, f = 0.118459. Structure annealed in 18 s, f = 0.180010. Structure annealed in 18 s, f = 7.300388E-02. Structure annealed in 18 s, f = 8.286075E-02. Structure annealed in 18 s, f = 0.296000. Structure annealed in 18 s, f = 0.352888. Structure annealed in 18 s, f = 9.604729E-02. Structure annealed in 18 s, f = 0.601924. Structure annealed in 19 s, f = 9.423877E-02. Structure annealed in 18 s, f = 0.125334. Structure annealed in 19 s, f = 0.267673. Structure annealed in 18 s, f = 0.259768. Structure annealed in 18 s, f = 11.4473. Structure annealed in 18 s, f = 0.270087. Structure annealed in 18 s, f = 6.928650E-02. Structure annealed in 18 s, f = 0.187682. Structure annealed in 18 s, f = 0.220451. Structure annealed in 18 s, f = 2.76771. Structure annealed in 18 s, f = 9.927000E-02. Structure annealed in 18 s, f = 9.632629E-02. Structure annealed in 18 s, f = 2.17906. Structure annealed in 18 s, f = 0.149424. Structure annealed in 18 s, f = 9.475732E-02. Structure annealed in 18 s, f = 1.49852. Structure annealed in 18 s, f = 0.364930. Structure annealed in 19 s, f = 0.282560. Structure annealed in 18 s, f = 7.438013E-02. Structure annealed in 18 s, f = 4.69818. Structure annealed in 19 s, f = 0.710525. Structure annealed in 18 s, f = 0.300640. Structure annealed in 18 s, f = 2.35000. Structure annealed in 18 s, f = 0.142405. Structure annealed in 18 s, f = 0.229197. Structure annealed in 18 s, f = 0.114178. Structure annealed in 18 s, f = 8.609266E-02. Structure annealed in 18 s, f = 0.165265. Structure annealed in 18 s, f = 8.283260E-02. Structure annealed in 18 s, f = 7.682575E-02. Structure annealed in 18 s, f = 0.206642. Structure annealed in 18 s, f = 0.267571. Structure annealed in 18 s, f = 0.243469. Structure annealed in 18 s, f = 0.118979. Structure annealed in 18 s, f = 2.32118. Structure annealed in 18 s, f = 0.160787. Structure annealed in 18 s, f = 0.169139. Structure annealed in 18 s, f = 0.107567. Structure annealed in 19 s, f = 0.123415. Structure annealed in 18 s, f = 0.165392. Structure annealed in 18 s, f = 0.134796. Structure annealed in 18 s, f = 0.150604. Structure annealed in 18 s, f = 0.432741. Structure annealed in 19 s, f = 36.9612. Structure annealed in 18 s, f = 9.946715E-02. Structure annealed in 18 s, f = 0.205697. Structure annealed in 18 s, f = 0.141673. Structure annealed in 18 s, f = 0.173229. Structure annealed in 18 s, f = 0.426964. Structure annealed in 18 s, f = 0.143758. Structure annealed in 18 s, f = 0.251249. Structure annealed in 18 s, f = 0.193456. Structure annealed in 18 s, f = 10.9449. Structure annealed in 18 s, f = 9.333708E-02. Structure annealed in 18 s, f = 0.167348. Structure annealed in 18 s, f = 9.488098E-02. Structure annealed in 19 s, f = 7.377687E-02. Structure annealed in 18 s, f = 0.135928. Structure annealed in 18 s, f = 0.251962. Structure annealed in 19 s, f = 88.1077. Structure annealed in 18 s, f = 0.219399. Structure annealed in 19 s, f = 48.7673. Structure annealed in 18 s, f = 0.654326. Structure annealed in 18 s, f = 7.983111E-02. Structure annealed in 18 s, f = 0.214578. Structure annealed in 18 s, f = 0.193845. Structure annealed in 18 s, f = 7.487913E-02. Structure annealed in 18 s, f = 0.469645. Structure annealed in 18 s, f = 0.227113. Structure annealed in 19 s, f = 7.336080E-02. Structure annealed in 18 s, f = 7.389787E-02. Structure annealed in 18 s, f = 7.082285E-02. Structure annealed in 18 s, f = 0.256980. Structure annealed in 18 s, f = 9.269483E-02. Structure annealed in 18 s, f = 0.108489. Structure annealed in 18 s, f = 0.168719. Structure annealed in 19 s, f = 0.119444. Structure annealed in 18 s, f = 0.114596. Structure annealed in 18 s, f = 6.748027E-02. Structure annealed in 19 s, f = 11.2339. Structure annealed in 18 s, f = 0.499812. Structure annealed in 18 s, f = 0.399276. Structure annealed in 18 s, f = 0.100019. Structure annealed in 18 s, f = 0.306111. Structure annealed in 18 s, f = 0.393305. Structure annealed in 18 s, f = 0.289655. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.75E-02 5 0.0009 0.05 0 0.8 0.09 0 0.0178 0.14 2 6.93E-02 4 0.0009 0.04 0 0.8 0.11 0 0.0203 0.19 3 7.08E-02 3 0.0008 0.04 0 0.9 0.11 0 0.0284 0.33 4 7.30E-02 2 0.0008 0.03 0 0.9 0.11 0 0.0219 0.22 5 7.34E-02 3 0.0009 0.06 0 1.0 0.10 0 0.0226 0.17 6 7.38E-02 7 0.0010 0.05 0 0.8 0.10 0 0.0576 0.66 7 7.39E-02 5 0.0009 0.03 0 1.0 0.10 0 0.0340 0.38 8 7.44E-02 5 0.0009 0.05 0 0.9 0.11 0 0.0322 0.29 9 7.49E-02 5 0.0011 0.05 0 0.9 0.10 0 0.0255 0.23 10 7.68E-02 4 0.0011 0.06 0 0.8 0.09 0 0.0336 0.39 11 7.98E-02 3 0.0010 0.06 0 0.9 0.11 0 0.0305 0.35 12 8.28E-02 7 0.0010 0.03 0 1.0 0.11 0 0.0463 0.42 13 8.29E-02 5 0.0012 0.07 0 0.9 0.11 0 0.0368 0.36 14 8.61E-02 6 0.0015 0.12 0 1.0 0.11 0 0.0454 0.41 15 9.27E-02 11 0.0014 0.07 0 1.1 0.11 0 0.0556 0.50 16 9.33E-02 4 0.0012 0.08 0 1.0 0.11 0 0.0572 0.62 17 9.42E-02 8 0.0012 0.05 0 1.0 0.10 0 0.0325 0.38 18 9.48E-02 9 0.0012 0.04 0 1.1 0.10 0 0.0402 0.45 19 9.48E-02 8 0.0012 0.05 0 1.2 0.11 0 0.0462 0.35 20 9.49E-02 7 0.0012 0.06 0 1.1 0.12 0 0.0356 0.32 Ave 8.12E-02 6 0.0011 0.05 0 1.0 0.11 0 0.0360 0.36 +/- 9.53E-03 2 0.0002 0.02 0 0.1 0.01 0 0.0119 0.13 Min 6.75E-02 2 0.0008 0.03 0 0.8 0.09 0 0.0178 0.14 Max 9.49E-02 11 0.0015 0.12 0 1.2 0.12 0 0.0576 0.66 Cut 0.02 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 97 8 0 0 2 94 11 0 0 3 94 11 0 0 4 94 11 0 0 5 97 8 0 0 6 94 11 0 0 7 95 10 0 0 8 98 7 0 0 9 99 6 0 0 10 94 11 0 0 11 95 10 0 0 12 95 10 0 0 13 91 14 0 0 14 96 9 0 0 15 94 11 0 0 16 95 10 0 0 17 93 12 0 0 18 96 9 0 0 19 93 12 0 0 20 94 11 0 0 all 90.4% 9.6% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 52 s Total computation time: 556 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University