Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n005.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;n005.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/OR16/cyana/calc12aromod.peaks final.ovw noe.seq aronoe.peaks final.pdb noe_sw.prot aro.peaks finalstereo.cya or16.bmrb atomsw.cya* final.upl overint.peaks autorun.cya* getfil* pred1.tab cnoe1.peaks init.cya* rama.ps cnoe2.peaks nnoe1.peaks simc.peaks cnoe4abs.peaks nnoe2.peaks simnoemod.peaks cnoeabs-cycle7.peaks nnoe4abs.peaks simnoe.peaks cnoeabs-cycle7-ref.peaks nnoeabs-cycle7.peaks ssa.cya cnoeabs.peaks nnoeabs-cycle7-ref.peaks submit_cyana* cnoe.peaks nnoeabs.peaks talos2.aco coshift nnoe.peaks talos.aco cycle0.upl noeall.prot talos.tab cycle1.noa noec-final.prot test.bmrb cycle1.ovw noec.prot unc.peaks cycle1.pdb noec_sw-final.prot unn.peaks cycle1.upl noec_sw.prot upl_c2d.cya* d4711.ca noefold.prot upl_d2c.cya* final.aco noe.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: 2.16E+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 : 264 11.9% Limit 3.00-3.99 A : 912 41.1% Limit 4.00-4.99 A : 689 31.0% Limit 5.00-5.99 A : 334 15.0% Limit 6.00- A : 20 0.9% 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: 2.80E+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 : 1433 20.0% Limit 3.00-3.99 A : 2520 35.2% Limit 4.00-4.99 A : 1961 27.4% Limit 5.00-5.99 A : 1002 14.0% Limit 6.00- A : 228 3.2% 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, 118/104 at lower/upper bound, average 4.11 A. 2030 duplicate distance restraints deleted. 2204 of 6387 distance restraints, 4368 of 14545 assignments selected. 2198 restraints: 2 unchanged, 2196 combined, 0 deleted. 6381 of 6381 distance restraints, 18889 of 18889 assignments selected. 1286 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5095 upper limits, 16062 assignments. Distance bounds: All : 5095 100.0% Intraresidue, |i-j|=0 : 1030 20.2% Sequential, |i-j|=1 : 1079 21.2% Short-range, |i-j|<=1 : 2109 41.4% Medium-range, 1<|i-j|<5: 1152 22.6% Long-range, |i-j|>=5 : 1834 36.0% Limit -2.99 A : 327 6.4% Limit 3.00-3.99 A : 2333 45.8% Limit 4.00-4.99 A : 1852 36.3% Limit 5.00-5.99 A : 505 9.9% Limit 6.00- A : 78 1.5% Ramachandran angle restraints for 106 residues added. Rotamer angle restraints for 201 residues added. Angle restraint file "cycle.aco" written, 2087 restraints for 413 angles. 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, 5095 upper limits, 16062 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 35 s, f = 22.1962. Structure annealed in 34 s, f = 24.1546. Structure annealed in 35 s, f = 50.5363. Structure annealed in 34 s, f = 19.7214. Structure annealed in 35 s, f = 20.7322. Structure annealed in 34 s, f = 22.5431. Structure annealed in 34 s, f = 20.7786. Structure annealed in 34 s, f = 22.2728. Structure annealed in 34 s, f = 19.1655. Structure annealed in 34 s, f = 22.0057. Structure annealed in 35 s, f = 20.5084. Structure annealed in 34 s, f = 19.9455. Structure annealed in 34 s, f = 20.3506. Structure annealed in 34 s, f = 21.9291. Structure annealed in 34 s, f = 24.5832. Structure annealed in 34 s, f = 27.7777. Structure annealed in 34 s, f = 19.7818. Structure annealed in 34 s, f = 21.4092. Structure annealed in 34 s, f = 20.9564. Structure annealed in 34 s, f = 19.6988. Structure annealed in 35 s, f = 23.6816. Structure annealed in 34 s, f = 20.1711. Structure annealed in 34 s, f = 20.2291. Structure annealed in 34 s, f = 29.3776. Structure annealed in 34 s, f = 24.3366. Structure annealed in 34 s, f = 22.1107. Structure annealed in 35 s, f = 20.8489. Structure annealed in 34 s, f = 24.7092. Structure annealed in 34 s, f = 19.9594. Structure annealed in 34 s, f = 19.1740. Structure annealed in 35 s, f = 22.2749. Structure annealed in 34 s, f = 20.7914. Structure annealed in 34 s, f = 20.8865. Structure annealed in 34 s, f = 23.9081. Structure annealed in 34 s, f = 19.7895. Structure annealed in 34 s, f = 20.3588. Structure annealed in 35 s, f = 25.8388. Structure annealed in 33 s, f = 24.5831. Structure annealed in 34 s, f = 23.4112. Structure annealed in 34 s, f = 19.7907. Structure annealed in 34 s, f = 20.7519. Structure annealed in 34 s, f = 23.4198. Structure annealed in 34 s, f = 24.6436. Structure annealed in 34 s, f = 20.3725. Structure annealed in 35 s, f = 22.7255. Structure annealed in 34 s, f = 21.3592. Structure annealed in 34 s, f = 26.2118. Structure annealed in 34 s, f = 20.7582. Structure annealed in 34 s, f = 20.2677. Structure annealed in 35 s, f = 23.5348. Structure annealed in 35 s, f = 21.1120. Structure annealed in 34 s, f = 20.3905. Structure annealed in 34 s, f = 19.8166. Structure annealed in 35 s, f = 25.1719. Structure annealed in 34 s, f = 21.6473. Structure annealed in 34 s, f = 25.0304. Structure annealed in 34 s, f = 21.5846. Structure annealed in 34 s, f = 19.2033. Structure annealed in 34 s, f = 20.8863. Structure annealed in 34 s, f = 39.2598. Structure annealed in 34 s, f = 18.5326. Structure annealed in 34 s, f = 20.4829. Structure annealed in 34 s, f = 20.0551. Structure annealed in 34 s, f = 20.3223. Structure annealed in 34 s, f = 19.5818. Structure annealed in 34 s, f = 38.6983. Structure annealed in 34 s, f = 20.1487. Structure annealed in 34 s, f = 19.9753. Structure annealed in 34 s, f = 23.9375. Structure annealed in 34 s, f = 20.6965. Structure annealed in 34 s, f = 19.8314. Structure annealed in 34 s, f = 20.5459. Structure annealed in 35 s, f = 19.9864. Structure annealed in 34 s, f = 19.5799. Structure annealed in 34 s, f = 21.5726. Structure annealed in 35 s, f = 22.3969. Structure annealed in 35 s, f = 26.0272. Structure annealed in 33 s, f = 26.3244. Structure annealed in 34 s, f = 19.7081. Structure annealed in 34 s, f = 20.0266. Structure annealed in 34 s, f = 20.5439. Structure annealed in 34 s, f = 19.6457. Structure annealed in 32 s, f = 25.6052. Structure annealed in 34 s, f = 21.2775. Structure annealed in 34 s, f = 21.4981. Structure annealed in 33 s, f = 20.4964. Structure annealed in 34 s, f = 24.2116. Structure annealed in 34 s, f = 25.4956. Structure annealed in 33 s, f = 21.0255. Structure annealed in 35 s, f = 24.9153. Structure annealed in 34 s, f = 20.2821. Structure annealed in 35 s, f = 20.7728. Structure annealed in 33 s, f = 21.3411. Structure annealed in 34 s, f = 19.5274. Structure annealed in 34 s, f = 21.1010. Structure annealed in 33 s, f = 36.2765. Structure annealed in 34 s, f = 19.2091. Structure annealed in 34 s, f = 21.4303. Structure annealed in 33 s, f = 20.5183. Structure annealed in 34 s, f = 21.5762. 100 structures finished in 73 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 18.53 392 0.0219 1.03 5 14.4 0.30 3 1.1557 6.00 2 19.17 394 0.0218 1.03 10 16.5 0.32 2 1.0627 5.58 3 19.17 406 0.0222 1.03 7 15.7 0.26 2 1.0969 7.32 4 19.20 413 0.0222 1.00 4 16.4 0.25 1 1.0630 5.19 5 19.21 395 0.0224 1.03 5 15.3 0.31 2 1.2457 7.57 6 19.53 394 0.0224 1.00 8 15.7 0.31 1 0.8600 5.28 7 19.58 414 0.0223 1.00 7 16.2 0.30 2 1.1310 5.55 8 19.58 426 0.0223 0.97 8 15.3 0.33 3 1.1722 6.09 9 19.65 431 0.0225 0.99 6 15.4 0.31 2 1.1716 7.47 10 19.70 390 0.0224 0.99 4 17.5 0.28 3 1.0941 5.77 11 19.71 401 0.0223 1.03 6 17.1 0.24 2 1.2466 8.16 12 19.72 429 0.0223 0.98 10 15.7 0.32 1 1.0599 6.66 13 19.78 401 0.0227 1.01 6 14.6 0.31 1 0.8892 5.64 14 19.79 404 0.0226 1.01 6 15.7 0.30 2 1.1665 6.86 15 19.79 400 0.0225 1.00 6 15.4 0.35 2 1.0354 6.79 16 19.82 407 0.0228 1.00 4 15.6 0.23 0 0.9503 4.97 17 19.83 412 0.0225 1.02 7 15.9 0.39 2 1.0045 7.83 18 19.95 414 0.0225 0.99 9 15.8 0.36 2 1.0339 6.60 19 19.96 408 0.0226 0.97 7 15.6 0.32 2 1.2224 6.58 20 19.98 397 0.0226 1.03 6 16.1 0.35 3 1.1121 6.03 Ave 19.58 406 0.0224 1.01 7 15.8 0.31 2 1.0887 6.40 +/- 0.35 12 0.0002 0.02 2 0.7 0.04 1 0.1050 0.91 Min 18.53 390 0.0218 0.97 4 14.4 0.23 0 0.8600 4.97 Max 19.98 431 0.0228 1.03 10 17.5 0.39 3 1.2466 8.16 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: 2.16E+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 : 264 11.9% Limit 3.00-3.99 A : 912 41.1% Limit 4.00-4.99 A : 689 31.0% Limit 5.00-5.99 A : 334 15.0% Limit 6.00- A : 20 0.9% 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: 2.80E+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 : 1433 20.0% Limit 3.00-3.99 A : 2520 35.2% Limit 4.00-4.99 A : 1961 27.4% Limit 5.00-5.99 A : 1002 14.0% Limit 6.00- A : 228 3.2% 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, 5095 upper limits, 16062 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8379 upper limits added, 118/103 at lower/upper bound, average 4.11 A. 2364 duplicate distance restraints deleted. 1200 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4815 upper limits, 9391 assignments. Distance bounds: All : 4815 100.0% Intraresidue, |i-j|=0 : 1066 22.1% Sequential, |i-j|=1 : 1056 21.9% Short-range, |i-j|<=1 : 2122 44.1% Medium-range, 1<|i-j|<5: 1035 21.5% Long-range, |i-j|>=5 : 1658 34.4% Limit -2.99 A : 285 5.9% Limit 3.00-3.99 A : 1566 32.5% Limit 4.00-4.99 A : 1774 36.8% Limit 5.00-5.99 A : 1015 21.1% Limit 6.00- A : 169 3.5% 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, 4815 upper limits, 9391 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 = 65.5045. Structure annealed in 25 s, f = 54.9394. Structure annealed in 25 s, f = 67.6124. Structure annealed in 26 s, f = 55.9439. Structure annealed in 26 s, f = 50.9305. Structure annealed in 26 s, f = 47.7933. Structure annealed in 25 s, f = 53.7914. Structure annealed in 25 s, f = 49.3853. Structure annealed in 25 s, f = 66.7603. Structure annealed in 25 s, f = 47.6273. Structure annealed in 25 s, f = 51.5843. Structure annealed in 25 s, f = 48.5409. Structure annealed in 25 s, f = 66.2535. Structure annealed in 25 s, f = 49.8972. Structure annealed in 26 s, f = 108.125. Structure annealed in 25 s, f = 48.4205. Structure annealed in 25 s, f = 53.6221. Structure annealed in 25 s, f = 51.1374. Structure annealed in 25 s, f = 66.0870. Structure annealed in 25 s, f = 47.5715. Structure annealed in 25 s, f = 47.9677. Structure annealed in 26 s, f = 52.6310. Structure annealed in 25 s, f = 47.2800. Structure annealed in 25 s, f = 55.7839. Structure annealed in 26 s, f = 53.3501. Structure annealed in 25 s, f = 48.2547. Structure annealed in 25 s, f = 50.6176. Structure annealed in 25 s, f = 48.8326. Structure annealed in 25 s, f = 65.9447. Structure annealed in 25 s, f = 52.0346. Structure annealed in 25 s, f = 50.9671. Structure annealed in 25 s, f = 49.2591. Structure annealed in 25 s, f = 50.9479. Structure annealed in 25 s, f = 52.1781. Structure annealed in 25 s, f = 75.9209. Structure annealed in 25 s, f = 49.6901. Structure annealed in 25 s, f = 49.8490. Structure annealed in 25 s, f = 54.6715. Structure annealed in 25 s, f = 50.6102. Structure annealed in 25 s, f = 51.4580. Structure annealed in 25 s, f = 56.6007. Structure annealed in 25 s, f = 47.9112. Structure annealed in 25 s, f = 47.5856. Structure annealed in 25 s, f = 47.5694. Structure annealed in 25 s, f = 55.5980. Structure annealed in 25 s, f = 50.0416. Structure annealed in 25 s, f = 48.4292. Structure annealed in 25 s, f = 49.1001. Structure annealed in 25 s, f = 47.4499. Structure annealed in 25 s, f = 55.0280. Structure annealed in 25 s, f = 53.6599. Structure annealed in 25 s, f = 60.6130. Structure annealed in 25 s, f = 54.2518. Structure annealed in 25 s, f = 51.9890. Structure annealed in 25 s, f = 54.0174. Structure annealed in 25 s, f = 50.7849. Structure annealed in 25 s, f = 47.2725. Structure annealed in 25 s, f = 54.6281. Structure annealed in 25 s, f = 49.6349. Structure annealed in 25 s, f = 49.1609. Structure annealed in 25 s, f = 60.8502. Structure annealed in 25 s, f = 51.9697. Structure annealed in 25 s, f = 51.1311. Structure annealed in 25 s, f = 48.8354. Structure annealed in 26 s, f = 53.6649. Structure annealed in 25 s, f = 52.8903. Structure annealed in 26 s, f = 93.0593. Structure annealed in 25 s, f = 47.7056. Structure annealed in 25 s, f = 53.5550. Structure annealed in 25 s, f = 48.1538. Structure annealed in 25 s, f = 48.5615. Structure annealed in 25 s, f = 52.7760. Structure annealed in 25 s, f = 48.1919. Structure annealed in 25 s, f = 47.9987. Structure annealed in 26 s, f = 48.8587. Structure annealed in 25 s, f = 65.3168. Structure annealed in 25 s, f = 46.7357. Structure annealed in 25 s, f = 51.2730. Structure annealed in 25 s, f = 50.4516. Structure annealed in 25 s, f = 50.5135. Structure annealed in 25 s, f = 50.2495. Structure annealed in 25 s, f = 50.9171. Structure annealed in 25 s, f = 45.0924. Structure annealed in 26 s, f = 92.6548. Structure annealed in 25 s, f = 66.3445. Structure annealed in 25 s, f = 51.2745. Structure annealed in 25 s, f = 50.6729. Structure annealed in 26 s, f = 47.8562. Structure annealed in 26 s, f = 88.1686. Structure annealed in 26 s, f = 55.2572. Structure annealed in 25 s, f = 52.7330. Structure annealed in 26 s, f = 61.3582. Structure annealed in 25 s, f = 51.6354. Structure annealed in 26 s, f = 102.060. Structure annealed in 25 s, f = 49.5604. Structure annealed in 26 s, f = 54.3610. Structure annealed in 26 s, f = 55.3298. Structure annealed in 25 s, f = 52.5902. Structure annealed in 25 s, f = 50.0151. Structure annealed in 25 s, f = 52.8682. 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 45.09 557 0.0460 0.87 21 27.7 0.30 8 1.7188 11.50 2 46.74 576 0.0470 1.02 17 28.0 0.31 7 1.8099 12.68 3 47.27 569 0.0468 0.85 26 29.3 0.30 6 1.7036 12.81 4 47.28 570 0.0469 0.85 24 28.4 0.32 7 1.8501 13.20 5 47.45 573 0.0479 0.87 16 26.5 0.33 7 1.6340 10.10 6 47.57 573 0.0473 0.86 21 28.2 0.33 6 1.7809 12.21 7 47.57 574 0.0474 0.91 23 28.7 0.34 6 1.8040 10.67 8 47.59 568 0.0474 0.95 23 29.5 0.30 5 1.4515 8.08 9 47.63 581 0.0475 0.89 21 28.2 0.30 5 1.6483 11.77 10 47.71 575 0.0477 0.92 16 28.0 0.32 8 1.7271 10.86 11 47.79 577 0.0467 0.89 27 31.1 0.39 8 1.8347 12.16 12 47.86 570 0.0474 0.85 22 29.4 0.29 7 1.7678 13.35 13 47.91 587 0.0476 0.92 20 29.3 0.31 5 1.5370 9.72 14 47.97 583 0.0473 0.92 22 29.9 0.37 7 1.8967 13.95 15 48.00 555 0.0474 0.94 21 28.3 0.42 7 1.7424 10.35 16 48.15 570 0.0472 0.88 22 29.9 0.40 8 1.8228 11.60 17 48.19 580 0.0477 0.95 25 28.1 0.34 6 1.7179 12.87 18 48.25 576 0.0476 0.88 22 29.4 0.32 6 1.6167 9.57 19 48.42 580 0.0473 0.92 21 29.4 0.49 8 1.9109 12.95 20 48.43 582 0.0475 0.97 26 30.3 0.32 6 1.6598 10.46 Ave 47.64 574 0.0473 0.91 22 28.9 0.34 7 1.7317 11.54 +/- 0.71 8 0.0004 0.04 3 1.0 0.05 1 0.1140 1.49 Min 45.09 555 0.0460 0.85 16 26.5 0.29 5 1.4515 8.08 Max 48.43 587 0.0479 1.02 27 31.1 0.49 8 1.9109 13.95 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: 2.16E+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 : 264 11.9% Limit 3.00-3.99 A : 912 41.1% Limit 4.00-4.99 A : 689 31.0% Limit 5.00-5.99 A : 334 15.0% Limit 6.00- A : 20 0.9% 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: 2.80E+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 : 1433 20.0% Limit 3.00-3.99 A : 2520 35.2% Limit 4.00-4.99 A : 1961 27.4% Limit 5.00-5.99 A : 1002 14.0% Limit 6.00- A : 228 3.2% 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, 4815 upper limits, 9391 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8394 upper limits added, 103/126 at lower/upper bound, average 4.18 A. 2549 duplicate distance restraints deleted. 1152 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4693 upper limits, 8629 assignments. Distance bounds: All : 4693 100.0% Intraresidue, |i-j|=0 : 1066 22.7% Sequential, |i-j|=1 : 998 21.3% Short-range, |i-j|<=1 : 2064 44.0% Medium-range, 1<|i-j|<5: 1010 21.5% Long-range, |i-j|>=5 : 1619 34.5% Limit -2.99 A : 265 5.6% Limit 3.00-3.99 A : 1330 28.3% Limit 4.00-4.99 A : 1706 36.4% Limit 5.00-5.99 A : 1152 24.5% Limit 6.00- A : 237 5.1% 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 "cycle4.upl" read, 4693 upper limits, 8629 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 = 19.9250. Structure annealed in 23 s, f = 3.75896. Structure annealed in 23 s, f = 1.62832. Structure annealed in 23 s, f = 1.35496. Structure annealed in 24 s, f = 2.49604. Structure annealed in 24 s, f = 3.77078. Structure annealed in 23 s, f = 2.86609. Structure annealed in 24 s, f = 2.07081. Structure annealed in 24 s, f = 3.41969. Structure annealed in 24 s, f = 4.82284. Structure annealed in 23 s, f = 2.52356. Structure annealed in 24 s, f = 9.14426. Structure annealed in 23 s, f = 9.22245. Structure annealed in 24 s, f = 6.06195. Structure annealed in 23 s, f = 6.33269. Structure annealed in 23 s, f = 1.54312. Structure annealed in 23 s, f = 2.68423. Structure annealed in 23 s, f = 1.41361. Structure annealed in 24 s, f = 19.8823. Structure annealed in 23 s, f = 1.44532. Structure annealed in 23 s, f = 18.1500. Structure annealed in 24 s, f = 54.4211. Structure annealed in 23 s, f = 3.85865. Structure annealed in 24 s, f = 1.51280. Structure annealed in 23 s, f = 1.58901. Structure annealed in 23 s, f = 3.56923. Structure annealed in 23 s, f = 3.43597. Structure annealed in 24 s, f = 1.84601. Structure annealed in 24 s, f = 6.38111. Structure annealed in 23 s, f = 2.33682. Structure annealed in 24 s, f = 7.88489. Structure annealed in 24 s, f = 9.78997. Structure annealed in 24 s, f = 3.48195. Structure annealed in 24 s, f = 2.60146. Structure annealed in 24 s, f = 3.56900. Structure annealed in 23 s, f = 11.9944. Structure annealed in 23 s, f = 2.50003. Structure annealed in 23 s, f = 3.45442. Structure annealed in 23 s, f = 2.74923. Structure annealed in 23 s, f = 2.90413. Structure annealed in 23 s, f = 2.14251. Structure annealed in 24 s, f = 16.0495. Structure annealed in 24 s, f = 58.0617. Structure annealed in 23 s, f = 2.35593. Structure annealed in 24 s, f = 3.10105. Structure annealed in 23 s, f = 1.85079. Structure annealed in 24 s, f = 7.60602. Structure annealed in 23 s, f = 2.67770. Structure annealed in 24 s, f = 1.51405. Structure annealed in 24 s, f = 4.88562. Structure annealed in 23 s, f = 2.30911. Structure annealed in 24 s, f = 1.71896. Structure annealed in 24 s, f = 3.16569. Structure annealed in 23 s, f = 17.8387. Structure annealed in 24 s, f = 8.91483. Structure annealed in 24 s, f = 47.2623. Structure annealed in 23 s, f = 2.85934. Structure annealed in 23 s, f = 4.67428. Structure annealed in 24 s, f = 2.96680. Structure annealed in 23 s, f = 1.93100. Structure annealed in 24 s, f = 5.47360. Structure annealed in 23 s, f = 4.23273. Structure annealed in 23 s, f = 2.46173. Structure annealed in 23 s, f = 2.25776. Structure annealed in 23 s, f = 1.50965. Structure annealed in 23 s, f = 1.62952. Structure annealed in 23 s, f = 2.66732. Structure annealed in 23 s, f = 8.25421. Structure annealed in 24 s, f = 1.89034. Structure annealed in 24 s, f = 15.0250. Structure annealed in 24 s, f = 2.83158. Structure annealed in 24 s, f = 4.27485. Structure annealed in 24 s, f = 3.28311. Structure annealed in 23 s, f = 1.86829. Structure annealed in 23 s, f = 2.74130. Structure annealed in 23 s, f = 1.44379. Structure annealed in 23 s, f = 3.65702. Structure annealed in 23 s, f = 8.28037. Structure annealed in 23 s, f = 1.26682. Structure annealed in 23 s, f = 1.56201. Structure annealed in 23 s, f = 1.58555. Structure annealed in 23 s, f = 2.02323. Structure annealed in 24 s, f = 2.87312. Structure annealed in 23 s, f = 3.37432. Structure annealed in 23 s, f = 49.7019. Structure annealed in 24 s, f = 2.72993. Structure annealed in 23 s, f = 2.39744. Structure annealed in 23 s, f = 1.20451. Structure annealed in 23 s, f = 9.76716. Structure annealed in 23 s, f = 1.84455. Structure annealed in 23 s, f = 1.82441. Structure annealed in 24 s, f = 2.54089. Structure annealed in 23 s, f = 9.39928. Structure annealed in 24 s, f = 23.8192. Structure annealed in 23 s, f = 2.56408. Structure annealed in 23 s, f = 1.66904. Structure annealed in 23 s, f = 1.98298. Structure annealed in 23 s, f = 1.79751. Structure annealed in 23 s, f = 2.14045. Structure annealed in 23 s, f = 2.66343. 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 1.20 115 0.0059 0.37 0 5.3 0.17 0 0.3979 2.79 2 1.27 100 0.0055 0.37 0 6.1 0.18 0 0.4339 2.81 3 1.35 116 0.0063 0.37 0 5.7 0.15 0 0.4292 3.05 4 1.41 111 0.0058 0.30 1 6.9 0.21 0 0.4836 4.03 5 1.44 125 0.0063 0.37 0 6.3 0.17 0 0.4113 3.25 6 1.45 122 0.0062 0.30 1 6.9 0.21 0 0.3456 2.64 7 1.51 123 0.0067 0.39 0 6.4 0.17 0 0.4452 3.00 8 1.51 106 0.0066 0.36 1 5.6 0.24 0 0.4211 3.04 9 1.51 115 0.0066 0.38 0 6.4 0.17 0 0.3982 3.11 10 1.54 133 0.0063 0.31 1 7.1 0.21 0 0.4284 2.64 11 1.56 113 0.0064 0.36 2 6.4 0.22 0 0.4189 3.03 12 1.59 128 0.0066 0.27 1 6.9 0.22 0 0.4643 3.84 13 1.59 105 0.0065 0.36 1 6.5 0.21 0 0.4611 3.39 14 1.63 125 0.0065 0.37 1 6.5 0.21 0 0.4865 3.53 15 1.63 122 0.0064 0.31 1 6.5 0.21 0 0.5290 4.49 16 1.67 118 0.0068 0.32 0 6.9 0.19 0 0.4335 2.77 17 1.72 128 0.0072 0.43 1 6.5 0.22 0 0.4997 3.10 18 1.80 113 0.0068 0.34 2 6.8 0.23 0 0.4120 2.85 19 1.82 133 0.0073 0.31 2 7.2 0.25 0 0.4479 2.45 20 1.84 116 0.0065 0.32 1 7.5 0.24 0 0.4915 3.11 Ave 1.55 118 0.0065 0.35 1 6.5 0.20 0 0.4419 3.15 +/- 0.17 9 0.0004 0.04 1 0.5 0.03 0 0.0415 0.49 Min 1.20 100 0.0055 0.27 0 5.3 0.15 0 0.3456 2.45 Max 1.84 133 0.0073 0.43 2 7.5 0.25 0 0.5290 4.49 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: 81 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: 2.16E+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 : 264 11.9% Limit 3.00-3.99 A : 912 41.1% Limit 4.00-4.99 A : 689 31.0% Limit 5.00-5.99 A : 334 15.0% Limit 6.00- A : 20 0.9% 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: 2.80E+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 : 1433 20.0% Limit 3.00-3.99 A : 2520 35.2% Limit 4.00-4.99 A : 1961 27.4% Limit 5.00-5.99 A : 1002 14.0% Limit 6.00- A : 228 3.2% 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, 8629 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8371 upper limits added, 104/142 at lower/upper bound, average 4.20 A. 2756 duplicate distance restraints deleted. 1113 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4502 upper limits, 7499 assignments. Distance bounds: All : 4502 100.0% Intraresidue, |i-j|=0 : 1043 23.2% Sequential, |i-j|=1 : 984 21.9% Short-range, |i-j|<=1 : 2027 45.0% Medium-range, 1<|i-j|<5: 947 21.0% Long-range, |i-j|>=5 : 1528 33.9% Limit -2.99 A : 256 5.7% Limit 3.00-3.99 A : 1248 27.7% Limit 4.00-4.99 A : 1612 35.8% Limit 5.00-5.99 A : 1125 25.0% Limit 6.00- A : 258 5.7% 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, 4502 upper limits, 7499 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 22 s, f = 0.956528. Structure annealed in 22 s, f = 0.812569. Structure annealed in 22 s, f = 1.44785. Structure annealed in 22 s, f = 4.72814. Structure annealed in 23 s, f = 0.367054. Structure annealed in 22 s, f = 4.43432. Structure annealed in 22 s, f = 1.52304. Structure annealed in 22 s, f = 2.53615. Structure annealed in 22 s, f = 13.4613. Structure annealed in 22 s, f = 1.64404. Structure annealed in 22 s, f = 0.438731. Structure annealed in 22 s, f = 0.854204. Structure annealed in 22 s, f = 0.469721. Structure annealed in 22 s, f = 2.05271. Structure annealed in 22 s, f = 1.00076. Structure annealed in 22 s, f = 0.763270. Structure annealed in 22 s, f = 0.618585. Structure annealed in 22 s, f = 8.86060. Structure annealed in 22 s, f = 1.93112. Structure annealed in 22 s, f = 0.853457. Structure annealed in 22 s, f = 0.645366. Structure annealed in 22 s, f = 0.468456. Structure annealed in 22 s, f = 1.09265. Structure annealed in 22 s, f = 1.65038. Structure annealed in 22 s, f = 0.664677. Structure annealed in 22 s, f = 0.522990. Structure annealed in 22 s, f = 3.36390. Structure annealed in 22 s, f = 0.920799. Structure annealed in 22 s, f = 2.16452. Structure annealed in 22 s, f = 6.00420. Structure annealed in 22 s, f = 6.98957. Structure annealed in 22 s, f = 0.372758. Structure annealed in 22 s, f = 0.783287. Structure annealed in 22 s, f = 0.793026. Structure annealed in 22 s, f = 2.17821. Structure annealed in 22 s, f = 0.996238. Structure annealed in 22 s, f = 1.65611. Structure annealed in 22 s, f = 1.05421. Structure annealed in 22 s, f = 8.14927. Structure annealed in 22 s, f = 0.707498. Structure annealed in 22 s, f = 0.702612. Structure annealed in 22 s, f = 1.14814. Structure annealed in 22 s, f = 0.848299. Structure annealed in 23 s, f = 0.288251. Structure annealed in 22 s, f = 2.24239. Structure annealed in 22 s, f = 0.510858. Structure annealed in 22 s, f = 1.66869. Structure annealed in 22 s, f = 2.65433. Structure annealed in 22 s, f = 5.12129. Structure annealed in 22 s, f = 2.10456. Structure annealed in 22 s, f = 0.870822. Structure annealed in 23 s, f = 51.8537. Structure annealed in 22 s, f = 2.38164. Structure annealed in 22 s, f = 0.892746. Structure annealed in 22 s, f = 0.471169. Structure annealed in 22 s, f = 2.68334. Structure annealed in 22 s, f = 0.568852. Structure annealed in 22 s, f = 1.56613. Structure annealed in 22 s, f = 1.24929. Structure annealed in 22 s, f = 2.96464. Structure annealed in 22 s, f = 1.48707. Structure annealed in 22 s, f = 0.514497. Structure annealed in 22 s, f = 4.39173. Structure annealed in 23 s, f = 308.123. Structure annealed in 22 s, f = 4.51707. Structure annealed in 22 s, f = 6.00103. Structure annealed in 22 s, f = 1.89931. Structure annealed in 22 s, f = 0.562318. Structure annealed in 22 s, f = 4.77081. Structure annealed in 22 s, f = 2.07182. Structure annealed in 22 s, f = 0.678831. Structure annealed in 22 s, f = 15.5918. Structure annealed in 22 s, f = 0.668267. Structure annealed in 22 s, f = 4.42825. Structure annealed in 22 s, f = 2.32956. Structure annealed in 22 s, f = 2.93466. Structure annealed in 22 s, f = 1.03495. Structure annealed in 22 s, f = 0.601402. Structure annealed in 22 s, f = 6.10851. Structure annealed in 22 s, f = 2.52431. Structure annealed in 22 s, f = 0.853786. Structure annealed in 22 s, f = 8.71801. Structure annealed in 22 s, f = 2.11786. Structure annealed in 22 s, f = 0.696920. Structure annealed in 23 s, f = 0.337218. Structure annealed in 22 s, f = 1.57602. Structure annealed in 22 s, f = 1.77087. Structure annealed in 22 s, f = 1.84261. Structure annealed in 22 s, f = 0.411838. Structure annealed in 22 s, f = 1.50233. Structure annealed in 22 s, f = 0.814741. Structure annealed in 22 s, f = 0.743763. Structure annealed in 22 s, f = 1.40740. Structure annealed in 22 s, f = 2.51325. Structure annealed in 22 s, f = 0.763050. Structure annealed in 22 s, f = 1.69843. Structure annealed in 22 s, f = 0.921528. Structure annealed in 22 s, f = 0.428648. Structure annealed in 22 s, f = 2.26219. Structure annealed in 22 s, f = 2.93525. 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 0.29 24 0.0020 0.07 0 2.5 0.15 0 0.1270 1.49 2 0.34 31 0.0022 0.08 0 2.9 0.14 0 0.1324 1.26 3 0.37 40 0.0034 0.23 0 2.5 0.12 0 0.1664 1.27 4 0.37 33 0.0025 0.16 0 2.8 0.14 0 0.1270 1.31 5 0.41 30 0.0038 0.26 0 2.5 0.13 0 0.0856 0.84 6 0.43 34 0.0031 0.19 0 2.9 0.18 0 0.0962 0.80 7 0.44 21 0.0035 0.28 0 2.3 0.20 0 0.0836 0.85 8 0.47 55 0.0035 0.16 0 3.3 0.13 0 0.1352 0.87 9 0.47 31 0.0040 0.21 0 2.7 0.13 0 0.1133 1.29 10 0.47 21 0.0042 0.35 0 2.1 0.13 0 0.1450 1.60 11 0.51 26 0.0035 0.23 0 2.8 0.17 0 0.1986 1.78 12 0.51 48 0.0037 0.21 0 3.5 0.14 0 0.1473 1.34 13 0.52 27 0.0045 0.31 0 2.3 0.19 0 0.1106 0.96 14 0.56 45 0.0040 0.27 0 3.5 0.13 0 0.1776 1.55 15 0.57 42 0.0041 0.32 0 2.9 0.17 0 0.2575 2.07 16 0.60 35 0.0049 0.30 0 2.9 0.13 0 0.1620 1.55 17 0.62 32 0.0043 0.29 0 2.8 0.20 0 0.1510 1.32 18 0.65 61 0.0049 0.30 0 3.3 0.12 0 0.2289 2.03 19 0.66 41 0.0051 0.28 0 2.8 0.19 0 0.2030 1.70 20 0.67 50 0.0041 0.20 1 3.3 0.24 0 0.1428 1.43 Ave 0.50 36 0.0038 0.23 0 2.8 0.16 0 0.1496 1.37 +/- 0.11 11 0.0008 0.07 0 0.4 0.03 0 0.0448 0.37 Min 0.29 21 0.0020 0.07 0 2.1 0.12 0 0.0836 0.80 Max 0.67 61 0.0051 0.35 1 3.5 0.24 0 0.2575 2.07 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: 77 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: 2.16E+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 : 264 11.9% Limit 3.00-3.99 A : 912 41.1% Limit 4.00-4.99 A : 689 31.0% Limit 5.00-5.99 A : 334 15.0% Limit 6.00- A : 20 0.9% 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: 2.80E+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 : 1433 20.0% Limit 3.00-3.99 A : 2520 35.2% Limit 4.00-4.99 A : 1961 27.4% Limit 5.00-5.99 A : 1002 14.0% Limit 6.00- A : 228 3.2% 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, 4502 upper limits, 7499 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 8353 upper limits added, 102/149 at lower/upper bound, average 4.20 A. 2881 duplicate distance restraints deleted. 1085 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4387 upper limits, 6861 assignments. Distance bounds: All : 4387 100.0% Intraresidue, |i-j|=0 : 1037 23.6% Sequential, |i-j|=1 : 960 21.9% Short-range, |i-j|<=1 : 1997 45.5% Medium-range, 1<|i-j|<5: 908 20.7% Long-range, |i-j|>=5 : 1482 33.8% Limit -2.99 A : 257 5.9% Limit 3.00-3.99 A : 1218 27.8% Limit 4.00-4.99 A : 1545 35.2% Limit 5.00-5.99 A : 1104 25.2% Limit 6.00- A : 260 5.9% 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 "cycle6.upl" read, 4387 upper limits, 6861 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 = 1.26878. Structure annealed in 21 s, f = 2.17534. Structure annealed in 21 s, f = 2.19677. Structure annealed in 21 s, f = 1.35618. Structure annealed in 21 s, f = 1.08892. Structure annealed in 22 s, f = 0.153506. Structure annealed in 21 s, f = 0.470076. Structure annealed in 21 s, f = 0.941303. Structure annealed in 21 s, f = 1.21549. Structure annealed in 21 s, f = 1.22003. Structure annealed in 21 s, f = 0.429506. Structure annealed in 21 s, f = 2.79769. Structure annealed in 22 s, f = 0.223170. Structure annealed in 21 s, f = 0.444863. Structure annealed in 21 s, f = 1.47193. Structure annealed in 22 s, f = 0.433319. Structure annealed in 21 s, f = 0.427911. Structure annealed in 21 s, f = 2.92219. Structure annealed in 21 s, f = 0.660531. Structure annealed in 21 s, f = 0.352196. Structure annealed in 22 s, f = 0.170634. Structure annealed in 21 s, f = 2.76567. Structure annealed in 21 s, f = 1.95872. Structure annealed in 21 s, f = 1.62530. Structure annealed in 22 s, f = 0.128683. Structure annealed in 21 s, f = 9.91074. Structure annealed in 21 s, f = 1.69513. Structure annealed in 21 s, f = 0.959320. Structure annealed in 21 s, f = 4.95030. Structure annealed in 21 s, f = 0.331120. Structure annealed in 21 s, f = 0.844451. Structure annealed in 21 s, f = 5.22809. Structure annealed in 22 s, f = 0.242550. Structure annealed in 21 s, f = 5.30326. Structure annealed in 21 s, f = 0.385381. Structure annealed in 21 s, f = 0.773525. Structure annealed in 22 s, f = 0.108121. Structure annealed in 21 s, f = 0.976813. Structure annealed in 21 s, f = 2.54155. Structure annealed in 21 s, f = 0.862154. Structure annealed in 21 s, f = 1.27156. Structure annealed in 21 s, f = 0.816073. Structure annealed in 21 s, f = 0.694521. Structure annealed in 21 s, f = 0.778429. Structure annealed in 21 s, f = 1.60664. Structure annealed in 21 s, f = 19.5234. Structure annealed in 21 s, f = 0.519746. Structure annealed in 22 s, f = 29.7176. Structure annealed in 21 s, f = 0.366277. Structure annealed in 21 s, f = 5.97390. Structure annealed in 21 s, f = 4.98392. Structure annealed in 21 s, f = 1.50794. Structure annealed in 21 s, f = 27.9647. Structure annealed in 21 s, f = 11.3327. Structure annealed in 21 s, f = 5.49299. Structure annealed in 22 s, f = 0.122131. Structure annealed in 21 s, f = 5.94723. Structure annealed in 21 s, f = 16.4522. Structure annealed in 21 s, f = 1.10656. Structure annealed in 21 s, f = 2.05841. Structure annealed in 21 s, f = 0.687919. Structure annealed in 21 s, f = 1.31573. Structure annealed in 21 s, f = 0.756583. Structure annealed in 21 s, f = 0.961812. Structure annealed in 22 s, f = 8.64722. Structure annealed in 21 s, f = 16.3331. Structure annealed in 22 s, f = 0.174120. Structure annealed in 22 s, f = 0.219113. Structure annealed in 21 s, f = 1.68657. Structure annealed in 21 s, f = 0.764513. Structure annealed in 21 s, f = 0.274230. Structure annealed in 21 s, f = 28.2534. Structure annealed in 21 s, f = 1.71169. Structure annealed in 22 s, f = 0.168351. Structure annealed in 21 s, f = 0.366681. Structure annealed in 21 s, f = 0.999261. Structure annealed in 21 s, f = 0.253904. Structure annealed in 21 s, f = 0.561252. Structure annealed in 21 s, f = 7.15747. Structure annealed in 21 s, f = 1.57815. Structure annealed in 21 s, f = 1.53723. Structure annealed in 21 s, f = 1.07233. Structure annealed in 22 s, f = 0.232146. Structure annealed in 21 s, f = 5.02564. Structure annealed in 21 s, f = 0.389327. Structure annealed in 21 s, f = 4.85582. Structure annealed in 21 s, f = 1.24838. Structure annealed in 22 s, f = 0.260979. Structure annealed in 21 s, f = 1.09721. Structure annealed in 21 s, f = 0.603011. Structure annealed in 21 s, f = 11.6282. Structure annealed in 21 s, f = 1.13439. Structure annealed in 21 s, f = 0.311303. Structure annealed in 21 s, f = 0.743280. Structure annealed in 21 s, f = 1.95584. Structure annealed in 21 s, f = 1.22832. Structure annealed in 21 s, f = 0.353918. Structure annealed in 21 s, f = 0.459176. Structure annealed in 21 s, f = 2.71171. Structure annealed in 21 s, f = 8.01367. 100 structures finished in 48 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.11 7 0.0013 0.08 0 1.4 0.08 0 0.0494 0.33 2 0.12 12 0.0014 0.07 0 1.6 0.09 0 0.0319 0.22 3 0.13 8 0.0013 0.07 0 1.6 0.07 0 0.0284 0.22 4 0.15 18 0.0021 0.11 0 1.6 0.06 0 0.0519 0.33 5 0.17 15 0.0015 0.07 0 1.8 0.11 0 0.1065 1.24 6 0.17 23 0.0019 0.09 0 1.8 0.08 0 0.1047 1.19 7 0.17 16 0.0016 0.08 0 1.7 0.13 0 0.0364 0.32 8 0.22 19 0.0032 0.29 0 1.5 0.07 0 0.0720 0.61 9 0.22 18 0.0025 0.13 0 1.9 0.14 0 0.0903 0.64 10 0.23 30 0.0026 0.16 0 2.0 0.10 0 0.0486 0.38 11 0.24 15 0.0032 0.32 0 1.6 0.08 0 0.0381 0.31 12 0.25 17 0.0030 0.23 0 1.8 0.10 0 0.0537 0.53 13 0.26 22 0.0016 0.08 1 2.3 0.20 0 0.0458 0.31 14 0.27 20 0.0031 0.24 0 2.0 0.09 0 0.0605 0.47 15 0.31 21 0.0036 0.29 0 1.9 0.11 0 0.1324 1.05 16 0.33 13 0.0027 0.16 1 1.9 0.23 0 0.0696 0.41 17 0.35 13 0.0044 0.40 0 1.7 0.07 0 0.0698 0.80 18 0.35 19 0.0044 0.44 0 1.6 0.08 0 0.0550 0.33 19 0.37 25 0.0036 0.29 0 2.2 0.13 0 0.0973 0.82 20 0.37 14 0.0047 0.48 0 1.3 0.07 0 0.0619 0.46 Ave 0.24 17 0.0027 0.20 0 1.8 0.10 0 0.0652 0.55 +/- 8.34E-02 5 0.0011 0.13 0 0.2 0.04 0 0.0273 0.31 Min 0.11 7 0.0013 0.07 0 1.3 0.06 0 0.0284 0.22 Max 0.37 30 0.0047 0.48 1 2.3 0.23 0 0.1324 1.24 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: 75 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: 2.16E+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 : 264 11.9% Limit 3.00-3.99 A : 912 41.1% Limit 4.00-4.99 A : 689 31.0% Limit 5.00-5.99 A : 334 15.0% Limit 6.00- A : 20 0.9% 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: 2.80E+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 : 1433 20.0% Limit 3.00-3.99 A : 2520 35.2% Limit 4.00-4.99 A : 1961 27.4% Limit 5.00-5.99 A : 1002 14.0% Limit 6.00- A : 228 3.2% 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, 6861 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 7284 upper limits, 7284 assignments. 2220 of 9371 peaks, 2690 of 16726 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2220 peaks, 2658 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2220 peaks, 1603 assignments. 7151 of 9371 peaks, 14036 of 16726 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7151 peaks, 13944 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7151 peaks, 4567 assignments. 8345 upper limits added, 104/143 at lower/upper bound, average 4.19 A. 2902 duplicate distance restraints deleted. 1847 ambiguous distance restraints replaced by 2980 unambiguous ones. 2328 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4248 upper limits, 4248 assignments. Distance bounds: All : 4248 100.0% Intraresidue, |i-j|=0 : 882 20.8% Sequential, |i-j|=1 : 977 23.0% Short-range, |i-j|<=1 : 1859 43.8% Medium-range, 1<|i-j|<5: 956 22.5% Long-range, |i-j|>=5 : 1433 33.7% Limit -2.99 A : 137 3.2% Limit 3.00-3.99 A : 1050 24.7% Limit 4.00-4.99 A : 1356 31.9% Limit 5.00-5.99 A : 1152 27.1% Limit 6.00- A : 551 13.0% 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 "cycle7.upl" read, 4248 upper limits, 4248 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 = 1.28430. Structure annealed in 18 s, f = 1.08669. Structure annealed in 18 s, f = 11.2706. Structure annealed in 18 s, f = 2.67653. Structure annealed in 18 s, f = 1.46296. Structure annealed in 18 s, f = 2.07247. Structure annealed in 18 s, f = 3.83661. Structure annealed in 18 s, f = 0.792346. Structure annealed in 18 s, f = 0.822826. Structure annealed in 18 s, f = 4.98052. Structure annealed in 18 s, f = 1.08203. Structure annealed in 18 s, f = 1.62934. Structure annealed in 18 s, f = 0.741025. Structure annealed in 18 s, f = 0.613686. Structure annealed in 18 s, f = 2.91696. Structure annealed in 18 s, f = 3.03509. Structure annealed in 18 s, f = 0.925627. Structure annealed in 18 s, f = 3.72223. Structure annealed in 18 s, f = 0.451814. Structure annealed in 18 s, f = 0.980580. Structure annealed in 18 s, f = 0.654938. Structure annealed in 18 s, f = 1.83892. Structure annealed in 18 s, f = 0.642842. Structure annealed in 18 s, f = 1.20484. Structure annealed in 18 s, f = 0.743129. Structure annealed in 18 s, f = 1.30632. Structure annealed in 18 s, f = 1.17636. Structure annealed in 18 s, f = 1.98638. Structure annealed in 18 s, f = 0.861101. Structure annealed in 18 s, f = 44.0770. Structure annealed in 18 s, f = 1.10358. Structure annealed in 18 s, f = 2.12728. Structure annealed in 18 s, f = 3.18081. Structure annealed in 18 s, f = 1.34738. Structure annealed in 18 s, f = 1.16979. Structure annealed in 18 s, f = 5.26516. Structure annealed in 18 s, f = 14.3692. Structure annealed in 18 s, f = 0.834481. Structure annealed in 18 s, f = 4.36991. Structure annealed in 18 s, f = 1.48951. Structure annealed in 18 s, f = 2.10957. Structure annealed in 18 s, f = 2.75678. Structure annealed in 18 s, f = 0.769291. Structure annealed in 18 s, f = 0.494242. Structure annealed in 18 s, f = 0.753241. Structure annealed in 18 s, f = 0.806011. Structure annealed in 18 s, f = 0.854636. Structure annealed in 18 s, f = 1.49816. Structure annealed in 18 s, f = 1.02359. Structure annealed in 18 s, f = 1.66501. Structure annealed in 18 s, f = 9.24629. Structure annealed in 18 s, f = 0.754909. Structure annealed in 18 s, f = 6.17091. Structure annealed in 18 s, f = 1.30783. Structure annealed in 18 s, f = 1.01875. Structure annealed in 18 s, f = 1.62262. Structure annealed in 18 s, f = 2.31186. Structure annealed in 18 s, f = 8.62194. Structure annealed in 18 s, f = 5.41190. Structure annealed in 18 s, f = 1.25004. Structure annealed in 18 s, f = 4.46340. Structure annealed in 18 s, f = 3.57203. Structure annealed in 18 s, f = 1.35156. Structure annealed in 19 s, f = 446.731. Structure annealed in 18 s, f = 1.41950. Structure annealed in 18 s, f = 14.2818. Structure annealed in 18 s, f = 4.47809. Structure annealed in 18 s, f = 4.25465. Structure annealed in 18 s, f = 2.82899. Structure annealed in 19 s, f = 0.705549. Structure annealed in 18 s, f = 1.28992. Structure annealed in 18 s, f = 1.32637. Structure annealed in 18 s, f = 0.967179. Structure annealed in 18 s, f = 3.03631. Structure annealed in 18 s, f = 2.03984. Structure annealed in 18 s, f = 2.68686. Structure annealed in 18 s, f = 0.770959. Structure annealed in 18 s, f = 1.08478. Structure annealed in 18 s, f = 10.5873. Structure annealed in 18 s, f = 0.768835. Structure annealed in 18 s, f = 0.879541. Structure annealed in 18 s, f = 1.86539. Structure annealed in 18 s, f = 4.66060. Structure annealed in 18 s, f = 0.646331. Structure annealed in 18 s, f = 5.70284. Structure annealed in 18 s, f = 2.63131. Structure annealed in 18 s, f = 3.25773. Structure annealed in 18 s, f = 1.70368. Structure annealed in 18 s, f = 2.10493. Structure annealed in 18 s, f = 2.33872. Structure annealed in 18 s, f = 2.63511. Structure annealed in 18 s, f = 6.31131. Structure annealed in 18 s, f = 7.85903. Structure annealed in 18 s, f = 1.02323. Structure annealed in 18 s, f = 1.09398. Structure annealed in 18 s, f = 1.22129. Structure annealed in 18 s, f = 6.30257. Structure annealed in 18 s, f = 0.874726. Structure annealed in 18 s, f = 0.882107. Structure annealed in 18 s, f = 0.809904. 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 0.45 39 0.0059 0.36 0 2.1 0.10 0 0.0768 0.55 2 0.49 33 0.0056 0.24 1 1.9 0.23 0 0.0301 0.25 3 0.61 39 0.0072 0.25 0 2.0 0.10 0 0.0535 0.61 4 0.64 52 0.0076 0.30 0 2.1 0.13 0 0.0283 0.18 5 0.65 46 0.0075 0.36 0 2.0 0.14 0 0.0716 0.65 6 0.65 62 0.0065 0.20 0 2.9 0.14 0 0.0763 0.54 7 0.71 55 0.0081 0.44 0 2.1 0.11 0 0.0688 0.40 8 0.74 48 0.0081 0.25 0 2.0 0.11 0 0.0693 0.46 9 0.74 28 0.0088 0.50 0 1.5 0.10 0 0.0097 0.11 10 0.75 33 0.0073 0.36 1 2.2 0.24 0 0.0615 0.52 11 0.75 49 0.0081 0.44 0 2.5 0.11 0 0.1786 1.72 12 0.77 53 0.0081 0.26 0 2.3 0.12 0 0.0570 0.43 13 0.77 42 0.0057 0.31 1 2.8 0.31 0 0.0824 0.76 14 0.77 55 0.0071 0.25 1 2.5 0.22 0 0.0816 0.51 15 0.79 46 0.0070 0.25 1 2.7 0.23 0 0.0689 0.51 16 0.81 40 0.0084 0.51 1 1.9 0.23 0 0.0557 0.59 17 0.81 44 0.0084 0.37 1 2.2 0.23 0 0.1556 1.92 18 0.82 59 0.0088 0.31 0 2.0 0.12 0 0.1144 0.99 19 0.83 34 0.0093 0.65 0 1.6 0.12 0 0.1120 1.20 20 0.85 47 0.0091 0.37 0 2.0 0.11 0 0.0460 0.42 Ave 0.72 45 0.0076 0.35 0 2.2 0.16 0 0.0749 0.66 +/- 0.11 9 0.0011 0.11 0 0.4 0.06 0 0.0394 0.45 Min 0.45 28 0.0056 0.20 0 1.5 0.10 0 0.0097 0.11 Max 0.85 62 0.0093 0.65 1 2.9 0.31 0 0.1786 1.92 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: 69 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, 4248 upper limits, 4248 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 2 LEU HB2 HB3 0.2610 20 -------------------- as input 2 LEU QD1 QD2 18.6136 20 -------------------- as input 3 LEU HB2 HB3 0.3225 20 -------------------- as input 3 LEU QD1 QD2 21.0271 20 -------------------- as input 4 TYR HB2 HB3 0.2304 20 -------------------- as input 5 VAL QG1 QG2 28.9608 20 -------------------- as input 6 LEU HB2 HB3 0.9577 20 -------------------- as input 6 LEU QD1 QD2 25.6526 20 -------------------- as input 7 ILE HG12 HG13 3.3969 20 ******************** swapped 8 ILE HG12 HG13 1.4826 20 ******************** swapped 9 SER HB2 HB3 0.2592 20 -------------------- as input 10 ASN HD21 HD22 0.4097 20 ******************** swapped 12 LYS HB2 HB3 2.8664 20 ******************** swapped 12 LYS HG2 HG3 0.2903 20 ******************** swapped 13 LYS HB2 HB3 0.4261 20 -------------------- as input 14 LEU HB2 HB3 7.9849 20 -------------------- as input 14 LEU QD1 QD2 43.5049 20 -------------------- as input 15 ILE HG12 HG13 4.4769 20 -------------------- as input 16 GLU HB2 HB3 1.1044 20 -------------------- as input 17 GLU HB2 HB3 2.5756 20 ******************** swapped 19 ARG HB2 HB3 1.6140 20 -------------------- as input 20 LYS HB2 HB3 0.5182 20 ******************** swapped 21 MET HB2 HB3 1.3619 20 ******************** swapped 21 MET HG2 HG3 4.1054 20 ******************** swapped 23 GLU HB2 HB3 1.0767 20 ******************** swapped 23 GLU HG2 HG3 0.9847 20 ******************** swapped 24 LYS HB2 HB3 1.6460 20 -------------------- as input 27 LEU HB2 HB3 2.1125 20 -------------------- as input 27 LEU QD1 QD2 19.5716 20 -------------------- as input 28 GLU HB2 HB3 0.3971 20 ******************** swapped 29 LEU HB2 HB3 1.5776 20 -------------------- as input 29 LEU QD1 QD2 25.4395 20 -------------------- as input 30 ARG HB2 HB3 1.0394 20 ******************** swapped 32 VAL QG1 QG2 33.0267 20 -------------------- as input 33 LYS HB2 HB3 1.0020 20 ******************** swapped 33 LYS HG2 HG3 1.1498 20 ******************** swapped 35 GLU HB2 HB3 3.0123 20 ******************** swapped 35 GLU HG2 HG3 2.0508 20 -------------------- as input 37 GLU HB2 HB3 1.1255 20 -------------------- as input 38 LEU HB2 HB3 2.7884 20 -------------------- as input 38 LEU QD1 QD2 18.5497 20 -------------------- as input 39 LYS HB2 HB3 0.9251 20 -------------------- as input 39 LYS HG2 HG3 0.8373 20 ******************** swapped 39 LYS HD2 HD3 1.6532 20 ******************** swapped 40 LYS HB2 HB3 2.1296 20 -------------------- as input 41 TYR HB2 HB3 0.9635 20 ******************** swapped 42 LEU HB2 HB3 4.5579 20 -------------------- as input 42 LEU QD1 QD2 20.2700 20 -------------------- as input 43 GLU HB2 HB3 0.3271 20 ******************** swapped 45 PHE HB2 HB3 5.6437 20 -------------------- as input 46 ARG HG2 HG3 0.8899 20 -------------------- as input 48 GLU HB2 HB3 3.7551 20 ******************** swapped 48 GLU HG2 HG3 4.1350 20 ******************** swapped 50 GLN HE21 HE22 1.4301 20 ******************** swapped 51 ASN HB2 HB3 1.4283 20 ******************** swapped 51 ASN HD21 HD22 1.1112 20 ******************** swapped 52 ILE HG12 HG13 0.6891 20 -------------------- as input 53 LYS HB2 HB3 2.5097 20 ******************** swapped 53 LYS HG2 HG3 8.0813 20 -------------------- as input 53 LYS HD2 HD3 0.6153 20 -------------------- as input 54 VAL QG1 QG2 23.6426 20 -------------------- as input 55 LEU HB2 HB3 0.9890 20 -------------------- as input 55 LEU QD1 QD2 50.9705 20 -------------------- as input 56 ILE HG12 HG13 3.0509 20 ******************** swapped 57 LEU HB2 HB3 5.3243 20 ******************** swapped 57 LEU QD1 QD2 26.8146 20 -------------------- as input 58 VAL QG1 QG2 38.5483 20 -------------------- as input 60 ASN HB2 HB3 2.3516 20 -------------------- as input 60 ASN HD21 HD22 3.2959 20 -------------------- as input 63 GLU HB2 HB3 1.2513 20 ******************** swapped 64 LEU HB2 HB3 8.6663 20 ******************** swapped 64 LEU QD1 QD2 15.0294 20 -------------------- as input 65 ASP HB2 HB3 4.9929 20 -------------------- as input 66 LYS HB2 HB3 6.3516 20 ******************** swapped 66 LYS HG2 HG3 6.8117 20 -------------------- as input 66 LYS HD2 HD3 5.8175 20 -------------------- as input 68 LYS HB2 HB3 4.4770 20 ******************** swapped 68 LYS HG2 HG3 2.7511 20 ******************** swapped 68 LYS HD2 HD3 0.5395 20 -------------------- as input 69 GLU HB2 HB3 6.2988 20 -------------------- as input 70 LEU HB2 HB3 1.5177 20 -------------------- as input 70 LEU QD1 QD2 28.4692 20 -------------------- as input 72 GLN HB2 HB3 1.4408 20 ******************** swapped 72 GLN HG2 HG3 0.4422 20 -------------------- as input 72 GLN HE21 HE22 0.2251 20 ******************** swapped 73 LYS HB2 HB3 4.0360 20 -------------------- as input 73 LYS HG2 HG3 1.9826 20 ******************** swapped 74 MET HB2 HB3 0.9520 20 ******************** swapped 74 MET HG2 HG3 0.6613 20 -------------------- as input 75 GLU HB2 HB3 0.9104 20 ******************** swapped 76 ILE HG12 HG13 2.8873 20 ******************** swapped 78 VAL QG1 QG2 28.7139 20 -------------------- as input 79 ARG HB2 HB3 0.3589 20 -------------------- as input 79 ARG HG2 HG3 0.6400 20 -------------------- as input 81 ARG HB2 HB3 0.3763 20 ******************** swapped 81 ARG HG2 HG3 3.0198 20 -------------------- as input 82 LYS HB2 HB3 2.3074 20 -------------------- as input 82 LYS HG2 HG3 0.8307 20 -------------------- as input 82 LYS HD2 HD3 0.6608 20 -------------------- as input 82 LYS HE2 HE3 0.4877 20 -------------------- as input 83 VAL QG1 QG2 33.5155 20 -------------------- as input 86 PRO HB2 HB3 7.7743 20 ******************** swapped 86 PRO HG2 HG3 2.3534 20 ******************** swapped 86 PRO HD2 HD3 4.0429 20 -------------------- as input 88 GLU HB2 HB3 0.9554 20 -------------------- as input 90 LYS HB2 HB3 3.0017 20 -------------------- as input 90 LYS HG2 HG3 1.2527 20 ******************** swapped 90 LYS HD2 HD3 5.4007 20 ******************** swapped 92 TRP HB2 HB3 0.7015 20 -------------------- as input 93 ILE HG12 HG13 0.8894 20 -------------------- as input 94 LYS HB2 HB3 0.3070 20 ******************** swapped 95 GLU HB2 HB3 1.2609 20 -------------------- as input 99 GLU HB2 HB3 0.7202 20 -------------------- as input 103 LEU HB2 HB3 0.6941 20 -------------------- as input 103 LEU QD1 QD2 0.8978 20 -------------------- as input 115 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1292 chemical shifts. Macro file "finalstereo.cya" written, 115 stereospecific assignments. Number of modified restraints: 4310 Distance restraint file "final.upl" written, 4310 upper limits, 4310 assignments. Distance bounds: All : 4310 100.0% Intraresidue, |i-j|=0 : 923 21.4% Sequential, |i-j|=1 : 987 22.9% Short-range, |i-j|<=1 : 1910 44.3% Medium-range, 1<|i-j|<5: 966 22.4% Long-range, |i-j|>=5 : 1434 33.3% Limit -2.99 A : 137 3.2% Limit 3.00-3.99 A : 1105 25.6% Limit 4.00-4.99 A : 1430 33.2% Limit 5.00-5.99 A : 1153 26.8% Limit 6.00- A : 485 11.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. 115 stereospecific assignments defined. Distance restraint file "final.upl" read, 4310 upper limits, 4310 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 18 s, f = 1.00406. Structure annealed in 18 s, f = 0.256490. Structure annealed in 18 s, f = 0.126945. Structure annealed in 18 s, f = 0.289959. Structure annealed in 18 s, f = 0.143534. Structure annealed in 19 s, f = 9.450977E-02. Structure annealed in 18 s, f = 0.151551. Structure annealed in 18 s, f = 0.182424. Structure annealed in 18 s, f = 0.942073. Structure annealed in 18 s, f = 0.246257. Structure annealed in 18 s, f = 0.212460. Structure annealed in 18 s, f = 0.139440. Structure annealed in 18 s, f = 0.179101. Structure annealed in 18 s, f = 7.62617. Structure annealed in 18 s, f = 9.209288E-02. Structure annealed in 18 s, f = 0.100795. Structure annealed in 18 s, f = 0.747702. Structure annealed in 18 s, f = 0.292095. Structure annealed in 18 s, f = 0.346250. Structure annealed in 18 s, f = 9.367581E-02. Structure annealed in 19 s, f = 0.951225. Structure annealed in 19 s, f = 0.283525. Structure annealed in 18 s, f = 0.372046. Structure annealed in 18 s, f = 0.138153. Structure annealed in 18 s, f = 9.463101E-02. Structure annealed in 18 s, f = 0.106104. Structure annealed in 18 s, f = 0.367975. Structure annealed in 18 s, f = 0.839150. Structure annealed in 18 s, f = 0.365592. Structure annealed in 19 s, f = 7.89584. Structure annealed in 18 s, f = 0.164458. Structure annealed in 18 s, f = 0.174550. Structure annealed in 18 s, f = 0.279182. Structure annealed in 18 s, f = 7.968580E-02. Structure annealed in 19 s, f = 0.297030. Structure annealed in 19 s, f = 0.191916. Structure annealed in 18 s, f = 0.176831. Structure annealed in 18 s, f = 0.125007. Structure annealed in 18 s, f = 0.452907. Structure annealed in 18 s, f = 0.160802. Structure annealed in 18 s, f = 0.139301. Structure annealed in 18 s, f = 0.589259. Structure annealed in 18 s, f = 0.137011. Structure annealed in 18 s, f = 0.524411. Structure annealed in 18 s, f = 0.257964. Structure annealed in 18 s, f = 0.259224. Structure annealed in 18 s, f = 9.317312E-02. Structure annealed in 18 s, f = 0.144111. Structure annealed in 18 s, f = 0.311124. Structure annealed in 18 s, f = 0.254295. Structure annealed in 18 s, f = 0.881461. Structure annealed in 18 s, f = 0.295376. Structure annealed in 18 s, f = 6.59811. Structure annealed in 18 s, f = 0.298721. Structure annealed in 18 s, f = 0.171544. Structure annealed in 18 s, f = 0.462063. Structure annealed in 18 s, f = 0.196681. Structure annealed in 18 s, f = 0.404926. Structure annealed in 18 s, f = 8.493350E-02. Structure annealed in 18 s, f = 0.305474. Structure annealed in 18 s, f = 0.118194. Structure annealed in 18 s, f = 0.386389. Structure annealed in 18 s, f = 0.182315. Structure annealed in 18 s, f = 0.203241. Structure annealed in 18 s, f = 7.85335. Structure annealed in 18 s, f = 0.362850. Structure annealed in 18 s, f = 5.749411E-02. Structure annealed in 18 s, f = 0.209586. Structure annealed in 18 s, f = 0.107270. Structure annealed in 18 s, f = 0.360054. Structure annealed in 18 s, f = 0.194748. Structure annealed in 18 s, f = 0.100962. Structure annealed in 18 s, f = 0.220244. Structure annealed in 19 s, f = 53.0075. Structure annealed in 18 s, f = 0.290265. Structure annealed in 18 s, f = 0.639162. Structure annealed in 18 s, f = 0.185791. Structure annealed in 18 s, f = 0.155766. Structure annealed in 18 s, f = 0.107587. Structure annealed in 18 s, f = 0.201734. Structure annealed in 18 s, f = 0.273406. Structure annealed in 18 s, f = 0.202598. Structure annealed in 18 s, f = 0.692872. Structure annealed in 18 s, f = 7.881531E-02. Structure annealed in 18 s, f = 0.287134. Structure annealed in 18 s, f = 1.22550. Structure annealed in 18 s, f = 1.25102. Structure annealed in 18 s, f = 0.385194. Structure annealed in 18 s, f = 0.276118. Structure annealed in 18 s, f = 0.439482. Structure annealed in 18 s, f = 0.407089. Structure annealed in 18 s, f = 0.157305. Structure annealed in 18 s, f = 0.145708. Structure annealed in 18 s, f = 0.926977. Structure annealed in 18 s, f = 0.683950. Structure annealed in 18 s, f = 0.280335. Structure annealed in 18 s, f = 9.020280E-02. Structure annealed in 18 s, f = 1.00076. Structure annealed in 18 s, f = 1.08085. Structure annealed in 18 s, f = 0.169647. 100 structures finished in 26 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.75E-02 10 0.0013 0.07 0 0.7 0.06 0 0.0113 0.12 2 7.88E-02 11 0.0016 0.08 0 0.8 0.06 0 0.0193 0.23 3 7.97E-02 14 0.0018 0.09 0 1.0 0.07 0 0.0875 0.98 4 8.49E-02 10 0.0023 0.16 0 0.6 0.06 0 0.0325 0.35 5 9.02E-02 12 0.0023 0.13 0 0.8 0.06 0 0.0190 0.16 6 9.21E-02 12 0.0021 0.10 0 0.8 0.06 0 0.0106 0.09 7 9.32E-02 14 0.0021 0.09 0 0.9 0.06 0 0.0280 0.35 8 9.37E-02 13 0.0019 0.09 0 1.0 0.07 0 0.0251 0.19 9 9.45E-02 17 0.0022 0.09 0 0.9 0.06 0 0.0150 0.12 10 9.46E-02 14 0.0019 0.09 0 0.9 0.06 0 0.0249 0.29 11 0.10 13 0.0020 0.09 0 1.0 0.06 0 0.0196 0.15 12 0.10 13 0.0026 0.12 0 0.7 0.06 0 0.0285 0.33 13 0.11 19 0.0026 0.10 0 0.9 0.05 0 0.0325 0.27 14 0.11 17 0.0024 0.10 0 0.9 0.06 0 0.0194 0.19 15 0.11 19 0.0025 0.09 0 0.9 0.06 0 0.0118 0.12 16 0.12 15 0.0024 0.09 0 1.1 0.06 0 0.0478 0.45 17 0.13 19 0.0027 0.15 0 1.1 0.06 0 0.0511 0.44 18 0.13 12 0.0026 0.16 0 1.0 0.06 0 0.0257 0.30 19 0.14 19 0.0027 0.16 0 1.1 0.06 0 0.0224 0.25 20 0.14 9 0.0023 0.16 0 1.0 0.13 0 0.0224 0.25 Ave 0.10 14 0.0022 0.11 0 0.9 0.07 0 0.0277 0.28 +/- 1.98E-02 3 0.0004 0.03 0 0.1 0.02 0 0.0172 0.19 Min 5.75E-02 9 0.0013 0.07 0 0.6 0.05 0 0.0106 0.09 Max 0.14 19 0.0027 0.16 0 1.1 0.13 0 0.0875 0.98 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 94 11 0 0 2 94 11 0 0 3 100 5 0 0 4 97 8 0 0 5 95 10 0 0 6 90 15 0 0 7 96 9 0 0 8 94 11 0 0 9 90 15 0 0 10 95 10 0 0 11 97 8 0 0 12 95 10 0 0 13 92 13 0 0 14 91 14 0 0 15 94 11 0 0 16 96 9 0 0 17 95 10 0 0 18 95 10 0 0 19 94 11 0 0 20 95 10 0 0 all 90.0% 10.0% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 35 s Total computation time: 535 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University