___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. ======================= Check ======================== ------------------------------------------------------------ Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Residue missing shifts GLY 35 H QA SER 36 H HA QB ASP 37 H CYS 49 HG PHE 50 HZ CYS 69 HG LEU 84 QD2 GLY 335 H QA SER 336 H HA QB ASP 337 H CYS 349 HG PHE 350 HZ CYS 369 HG LEU 384 QD2 20 missing chemical shifts, completeness 98.0%. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG3 ARG 44 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 44 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 48 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 73 -0.640 4.25 0.72 0.32 -1.03 1.31 HG3 ARG 344 -0.750 5.11 1.50 0.44 -0.72 3.30 NE ARG 344 113.446 16.64 84.33 1.75 78.96 89.30 NE ARG 348 118.117 19.31 84.33 1.75 78.96 89.30 QD2 LEU 373 -0.640 4.25 0.72 0.32 -1.03 1.31 8 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 99 0.000 0.000 0.008 0.001 0 0.030 2 1287 0.000 0.000 0.002 0.000 0 0.030 3 1287 0.000 0.000 0.006 0.001 0 0.300 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 : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1018 0.000 0.000 0.015 0.001 0 0.030 2 3513 0.000 0.000 0.005 0.000 0 0.030 3 3513 0.000 0.000 0.222 0.014 0 0.300 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 : c13ar Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 17 0.000 0.000 0.001 0.000 0 0.030 2 280 0.000 0.000 0.000 0.000 0 0.030 3 280 0.000 0.000 0.000 0.000 0 0.300 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 38: 32.81 26.98 5.82 0.981 0.019 trans PRO 40: 32.29 27.95 4.34 1.000 0.000 trans PRO 58: 33.13 27.95 5.18 0.998 0.002 trans PRO 75: 32.40 27.63 4.76 0.999 0.001 trans PRO 97: 31.19 28.28 2.91 1.000 0.000 trans PRO 98: 32.61 28.20 4.41 1.000 0.000 trans PRO 109: 32.18 28.28 3.91 1.000 0.000 trans PRO 112: 32.80 28.60 4.20 1.000 0.000 trans PRO 126: 32.16 27.63 4.53 1.000 0.000 trans PRO 338: 32.81 26.98 5.82 0.981 0.019 trans PRO 340: 32.29 27.95 4.34 1.000 0.000 trans PRO 358: 33.13 27.95 5.18 0.998 0.002 trans PRO 375: 32.40 27.63 4.76 0.999 0.001 trans PRO 397: 31.19 28.28 2.91 1.000 0.000 trans PRO 398: 32.61 28.20 4.41 1.000 0.000 trans PRO 409: 32.18 28.28 3.91 1.000 0.000 trans PRO 412: 32.80 28.60 4.20 1.000 0.000 trans PRO 426: 32.16 27.63 4.53 1.000 0.000 trans Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 15 s, f = 97.7141. Structure minimized in 15 s, f = 155.068. Structure minimized in 15 s, f = 256.296. Structure minimized in 15 s, f = 155.386. Structure minimized in 15 s, f = 88.7559. Structure minimized in 15 s, f = 113.053. Structure minimized in 14 s, f = 106.287. Structure minimized in 15 s, f = 87.5828. Structure minimized in 14 s, f = 73.5552. Structure minimized in 14 s, f = 103.402. Structure minimized in 16 s, f = 85.8374. Structure minimized in 15 s, f = 124.212. Structure minimized in 14 s, f = 76.0686. Structure minimized in 14 s, f = 136.082. Structure minimized in 15 s, f = 136.316. Structure minimized in 15 s, f = 100.895. Structure minimized in 14 s, f = 139.552. Structure minimized in 14 s, f = 122.738. Structure minimized in 15 s, f = 172.001. Structure minimized in 14 s, f = 125.650. Structure minimized in 14 s, f = 120.399. Structure minimized in 14 s, f = 111.038. Structure minimized in 14 s, f = 118.652. Structure minimized in 15 s, f = 90.9994. Structure minimized in 14 s, f = 181.239. Structure minimized in 15 s, f = 86.8137. Structure minimized in 15 s, f = 136.559. Structure minimized in 15 s, f = 127.309. Structure minimized in 15 s, f = 141.507. Structure minimized in 14 s, f = 90.3922. Structure minimized in 14 s, f = 122.580. Structure minimized in 14 s, f = 369.815. Structure minimized in 16 s, f = 133.669. Structure minimized in 14 s, f = 170.662. Structure minimized in 13 s, f = 85.0518. Structure minimized in 14 s, f = 106.025. Structure minimized in 15 s, f = 128.451. Structure minimized in 15 s, f = 131.453. Structure minimized in 15 s, f = 202.437. Structure minimized in 14 s, f = 93.2080. Structure minimized in 15 s, f = 118.103. Structure minimized in 14 s, f = 121.087. Structure minimized in 14 s, f = 114.064. Structure minimized in 15 s, f = 118.842. Structure minimized in 14 s, f = 121.660. Structure minimized in 15 s, f = 122.910. Structure minimized in 15 s, f = 101.912. Structure minimized in 15 s, f = 103.326. Structure minimized in 14 s, f = 138.064. Structure minimized in 15 s, f = 89.2121. Structure minimized in 15 s, f = 128.992. Structure minimized in 14 s, f = 100.364. Structure minimized in 14 s, f = 122.666. Structure minimized in 14 s, f = 69.8445. Structure minimized in 15 s, f = 119.076. Structure minimized in 14 s, f = 167.216. Structure minimized in 14 s, f = 119.672. Structure minimized in 15 s, f = 123.863. Structure minimized in 14 s, f = 131.554. Structure minimized in 15 s, f = 89.9775. Structure minimized in 14 s, f = 79.8409. Structure minimized in 14 s, f = 167.548. Structure minimized in 15 s, f = 163.606. Structure minimized in 14 s, f = 72.8885. Structure minimized in 14 s, f = 117.832. Structure minimized in 15 s, f = 147.268. Structure minimized in 15 s, f = 94.0789. Structure minimized in 14 s, f = 238.594. Structure minimized in 14 s, f = 124.012. Structure minimized in 14 s, f = 67.5872. Structure minimized in 13 s, f = 129.420. Structure minimized in 15 s, f = 103.894. Structure minimized in 15 s, f = 77.2259. Structure minimized in 15 s, f = 125.515. Structure minimized in 13 s, f = 101.714. Structure minimized in 15 s, f = 137.909. Structure minimized in 14 s, f = 108.090. Structure minimized in 14 s, f = 103.848. Structure minimized in 14 s, f = 188.942. Structure minimized in 14 s, f = 129.899. Structure minimized in 14 s, f = 116.942. Structure minimized in 15 s, f = 81.8657. Structure minimized in 14 s, f = 77.7123. Structure minimized in 15 s, f = 97.0053. Structure minimized in 14 s, f = 182.619. Structure minimized in 14 s, f = 101.513. Structure minimized in 14 s, f = 88.6303. Structure minimized in 15 s, f = 76.0629. Structure minimized in 15 s, f = 147.511. Structure minimized in 14 s, f = 114.619. Structure minimized in 15 s, f = 111.609. Structure minimized in 14 s, f = 132.603. Structure minimized in 14 s, f = 92.8968. Structure minimized in 15 s, f = 68.1695. Structure minimized in 14 s, f = 108.710. Structure minimized in 15 s, f = 92.3945. Structure minimized in 14 s, f = 147.527. Structure minimized in 14 s, f = 130.461. Structure minimized in 15 s, f = 108.166. Structure minimized in 14 s, f = 106.244. 100 structures finished in 375 s (3 s/structure). 20 structures selected. 31318 distance constraints added. 9626 of 31318 distance constraints, 9626 of 31318 assignments selected. 11313 of 31318 distance constraints, 11313 of 31318 assignments selected. Distance constraint file "cycle0.upl" written, 11313 upper limits, 11313 assignments. =================== NOE assignment cycle 1 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4308 upper limits added, 35/36 at lower/upper bound, average 4.02 A. 94 duplicate distance constraints deleted. 1428 of 4214 distance constraints, 5929 of 14012 assignments selected. 1428 constraints: 0 unchanged, 1428 combined, 0 deleted. 4214 of 4214 distance constraints, 19941 of 19941 assignments selected. 1085 distance constraints deleted. 17634 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle1.upl" written, 6258 upper limits, 35268 assignments. Distance bounds: -2.99 A: 292 4.7% 3.00-3.99 A: 3738 59.7% 4.00-4.99 A: 2000 32.0% 5.00-5.99 A: 222 3.5% 6.00- A: 0 0.0% All: 6258 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle1.upl" read, 6258 upper limits, 35268 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 304 s, f = 611.254. Structure annealed in 317 s, f = 1891.25. Structure annealed in 321 s, f = 1407.77. Structure annealed in 326 s, f = 1602.24. Structure annealed in 302 s, f = 574.555. Structure annealed in 323 s, f = 1595.78. Structure annealed in 307 s, f = 743.561. Structure annealed in 313 s, f = 601.280. Structure annealed in 307 s, f = 797.594. Structure annealed in 321 s, f = 1604.02. Structure annealed in 302 s, f = 502.947. Structure annealed in 303 s, f = 596.130. Structure annealed in 300 s, f = 375.118. Structure annealed in 302 s, f = 549.153. Structure annealed in 318 s, f = 1467.37. Structure annealed in 308 s, f = 887.791. Structure annealed in 319 s, f = 1560.98. Structure annealed in 320 s, f = 1708.06. Structure annealed in 310 s, f = 727.052. Structure annealed in 301 s, f = 344.914. Structure annealed in 322 s, f = 1714.44. Structure annealed in 324 s, f = 1731.17. Structure annealed in 306 s, f = 653.156. Structure annealed in 316 s, f = 1471.36. Structure annealed in 324 s, f = 2125.34. Structure annealed in 318 s, f = 1822.23. Structure annealed in 310 s, f = 696.027. Structure annealed in 298 s, f = 602.733. Structure annealed in 308 s, f = 919.864. Structure annealed in 319 s, f = 1325.86. Structure annealed in 306 s, f = 889.969. Structure annealed in 296 s, f = 484.063. Structure annealed in 320 s, f = 1955.73. Structure annealed in 303 s, f = 587.534. Structure annealed in 298 s, f = 416.976. Structure annealed in 321 s, f = 1248.59. Structure annealed in 316 s, f = 979.254. Structure annealed in 323 s, f = 1566.03. Structure annealed in 296 s, f = 477.884. Structure annealed in 321 s, f = 1686.99. Structure annealed in 321 s, f = 1286.19. Structure annealed in 321 s, f = 1890.08. Structure annealed in 325 s, f = 1918.03. Structure annealed in 309 s, f = 731.127. Structure annealed in 323 s, f = 1649.95. Structure annealed in 322 s, f = 1773.88. Structure annealed in 309 s, f = 658.018. Structure annealed in 320 s, f = 2166.00. Structure annealed in 318 s, f = 891.502. Structure annealed in 298 s, f = 567.681. Structure annealed in 303 s, f = 628.671. Structure annealed in 325 s, f = 1479.51. Structure annealed in 325 s, f = 1555.74. Structure annealed in 307 s, f = 646.596. Structure annealed in 313 s, f = 1388.21. Structure annealed in 304 s, f = 841.548. Structure annealed in 315 s, f = 1166.05. Structure annealed in 302 s, f = 567.671. Structure annealed in 315 s, f = 744.204. Structure annealed in 329 s, f = 2248.32. Structure annealed in 315 s, f = 1581.56. Structure annealed in 312 s, f = 754.046. Structure annealed in 321 s, f = 1512.86. Structure annealed in 304 s, f = 642.219. Structure annealed in 299 s, f = 427.579. Structure annealed in 301 s, f = 605.607. Structure annealed in 303 s, f = 536.412. Structure annealed in 306 s, f = 722.274. Structure annealed in 308 s, f = 564.511. Structure annealed in 312 s, f = 661.476. Structure annealed in 321 s, f = 1826.70. Structure annealed in 303 s, f = 703.632. Structure annealed in 298 s, f = 511.552. Structure annealed in 326 s, f = 1967.27. Structure annealed in 295 s, f = 513.791. Structure annealed in 318 s, f = 1444.95. Structure annealed in 298 s, f = 550.942. Structure annealed in 326 s, f = 1832.88. Structure annealed in 301 s, f = 578.707. Structure annealed in 298 s, f = 540.415. Structure annealed in 303 s, f = 549.911. Structure annealed in 314 s, f = 828.810. Structure annealed in 307 s, f = 538.735. Structure annealed in 299 s, f = 501.136. Structure annealed in 301 s, f = 424.548. Structure annealed in 300 s, f = 573.584. Structure annealed in 298 s, f = 614.728. Structure annealed in 294 s, f = 515.343. Structure annealed in 322 s, f = 1660.48. Structure annealed in 298 s, f = 444.804. Structure annealed in 312 s, f = 1501.69. Structure annealed in 318 s, f = 1588.41. Structure annealed in 314 s, f = 1603.95. Structure annealed in 319 s, f = 1409.08. Structure annealed in 299 s, f = 563.240. Structure annealed in 322 s, f = 1874.45. Structure annealed in 314 s, f = 1580.85. Structure annealed in 291 s, f = 480.863. Structure annealed in 312 s, f = 2282.76. Structure annealed in 303 s, f = 1588.64. 100 structures finished in 7890 s (78 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 344.91 14 0.0578 2.31 232 150.1 0.76 72 5.6932 31.68 2 375.12 13 0.0570 2.01 316 188.7 0.79 69 8.1079 41.49 3 416.98 21 0.0632 2.24 277 167.7 0.76 77 7.3655 41.06 4 424.55 22 0.0621 2.21 297 182.9 0.77 68 8.6362 65.80 5 427.58 14 0.0616 1.82 382 215.9 0.77 77 8.1272 33.52 6 444.80 19 0.0649 2.29 288 181.5 0.87 64 7.3183 41.60 7 477.88 19 0.0657 2.38 332 195.0 1.28 72 7.9557 53.45 8 480.86 22 0.0659 2.28 355 204.0 0.89 75 9.2894 45.25 9 484.06 22 0.0664 2.35 344 199.6 0.99 84 8.8611 42.93 10 501.14 27 0.0682 2.33 347 203.2 0.93 76 8.0950 41.35 11 502.95 15 0.0662 2.39 368 214.1 0.94 80 9.5510 58.48 12 511.55 27 0.0679 2.43 319 199.2 0.87 94 9.9799 85.84 13 513.79 19 0.0652 2.52 401 224.4 1.13 91 9.7924 52.34 14 515.40 25 0.0673 2.36 379 220.9 0.97 89 9.6696 47.91 15 536.40 25 0.0694 3.29 365 215.0 0.87 88 8.9770 42.31 16 538.73 10 0.0656 2.19 478 262.5 0.73 10511.8571 58.73 17 540.41 21 0.0678 2.60 435 236.5 0.77 9411.1671 52.04 18 549.15 16 0.0687 2.42 432 240.3 0.84 9810.8926 44.00 19 549.91 20 0.0676 2.64 430 241.1 0.97 9310.7926 64.58 20 550.94 23 0.0664 2.36 418 238.8 1.10 8112.1255107.29 Ave 484.36 20 0.0652 2.37 360 209.1 0.90 82 9.2127 52.58 +/- 58.85 5 0.0033 0.28 60 26.9 0.14 11 1.5968 17.52 Min 344.91 10 0.0570 1.82 232 150.1 0.73 64 5.6932 31.68 Max 550.94 27 0.0694 3.29 478 262.5 1.28 10512.1255107.29 Cut 1.50 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 8436 s =================== NOE assignment cycle 2 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle1.upl" read, 6258 upper limits, 35268 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4289 upper limits added, 36/37 at lower/upper bound, average 4.01 A. 776 duplicate distance constraints deleted. 1272 of 3513 distance constraints, 1750 of 5105 assignments selected. 1272 constraints: 0 unchanged, 1272 combined, 0 deleted. 3513 of 3513 distance constraints, 6855 of 6855 assignments selected. 828 distance constraints deleted. 5662 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5370 upper limits, 11324 assignments. Distance bounds: -2.99 A: 310 5.8% 3.00-3.99 A: 3200 59.6% 4.00-4.99 A: 1660 30.9% 5.00-5.99 A: 194 3.6% 6.00- A: 0 0.0% All: 5370 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle2.upl" read, 5370 upper limits, 11324 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 120 s, f = 153.650. Structure annealed in 123 s, f = 156.996. Structure annealed in 123 s, f = 172.786. Structure annealed in 127 s, f = 157.145. Structure annealed in 125 s, f = 161.853. Structure annealed in 128 s, f = 158.797. Structure annealed in 127 s, f = 172.783. Structure annealed in 122 s, f = 183.821. Structure annealed in 121 s, f = 166.850. Structure annealed in 123 s, f = 171.456. Structure annealed in 126 s, f = 178.371. Structure annealed in 124 s, f = 154.747. Structure annealed in 120 s, f = 155.571. Structure annealed in 115 s, f = 166.576. Structure annealed in 126 s, f = 201.135. Structure annealed in 126 s, f = 179.974. Structure annealed in 119 s, f = 162.958. Structure annealed in 122 s, f = 168.449. Structure annealed in 114 s, f = 168.226. Structure annealed in 127 s, f = 165.084. Structure annealed in 121 s, f = 185.382. Structure annealed in 125 s, f = 165.360. Structure annealed in 126 s, f = 166.652. Structure annealed in 128 s, f = 159.639. Structure annealed in 121 s, f = 163.849. Structure annealed in 127 s, f = 179.199. Structure annealed in 128 s, f = 156.961. Structure annealed in 126 s, f = 150.621. Structure annealed in 127 s, f = 173.615. Structure annealed in 123 s, f = 160.535. Structure annealed in 121 s, f = 177.271. Structure annealed in 127 s, f = 157.083. Structure annealed in 130 s, f = 196.903. Structure annealed in 123 s, f = 164.009. Structure annealed in 128 s, f = 170.908. Structure annealed in 126 s, f = 165.202. Structure annealed in 122 s, f = 162.263. Structure annealed in 120 s, f = 168.390. Structure annealed in 127 s, f = 178.776. Structure annealed in 128 s, f = 178.892. Structure annealed in 129 s, f = 180.846. Structure annealed in 126 s, f = 178.827. Structure annealed in 125 s, f = 199.700. Structure annealed in 117 s, f = 188.107. Structure annealed in 126 s, f = 162.392. Structure annealed in 126 s, f = 157.707. Structure annealed in 125 s, f = 153.637. Structure annealed in 125 s, f = 157.638. Structure annealed in 128 s, f = 249.222. Structure annealed in 120 s, f = 167.687. Structure annealed in 126 s, f = 174.181. Structure annealed in 121 s, f = 172.192. Structure annealed in 126 s, f = 159.022. Structure annealed in 123 s, f = 167.979. Structure annealed in 125 s, f = 165.898. Structure annealed in 127 s, f = 168.435. Structure annealed in 123 s, f = 168.406. Structure annealed in 128 s, f = 176.541. Structure annealed in 128 s, f = 166.465. Structure annealed in 128 s, f = 178.103. Structure annealed in 118 s, f = 151.767. Structure annealed in 127 s, f = 161.229. Structure annealed in 125 s, f = 196.096. Structure annealed in 129 s, f = 159.467. Structure annealed in 126 s, f = 173.413. Structure annealed in 130 s, f = 156.446. Structure annealed in 121 s, f = 158.211. Structure annealed in 130 s, f = 161.863. Structure annealed in 122 s, f = 159.376. Structure annealed in 114 s, f = 160.762. Structure annealed in 119 s, f = 160.713. Structure annealed in 125 s, f = 149.791. Structure annealed in 123 s, f = 193.537. Structure annealed in 115 s, f = 165.763. Structure annealed in 121 s, f = 169.373. Structure annealed in 121 s, f = 178.833. Structure annealed in 126 s, f = 162.790. Structure annealed in 127 s, f = 181.803. Structure annealed in 124 s, f = 155.168. Structure annealed in 128 s, f = 183.461. Structure annealed in 127 s, f = 168.936. Structure annealed in 124 s, f = 166.386. Structure annealed in 129 s, f = 182.708. Structure annealed in 130 s, f = 178.549. Structure annealed in 128 s, f = 170.870. Structure annealed in 130 s, f = 177.233. Structure annealed in 129 s, f = 166.180. Structure annealed in 129 s, f = 172.529. Structure annealed in 129 s, f = 157.371. Structure annealed in 129 s, f = 161.609. Structure annealed in 128 s, f = 206.408. Structure annealed in 129 s, f = 192.490. Structure annealed in 119 s, f = 167.555. Structure annealed in 124 s, f = 166.293. Structure annealed in 128 s, f = 189.412. Structure annealed in 122 s, f = 166.983. Structure annealed in 126 s, f = 180.511. Structure annealed in 125 s, f = 168.954. Structure annealed in 114 s, f = 162.864. Structure annealed in 120 s, f = 179.867. 100 structures finished in 3190 s (31 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 149.79 15 0.0626 1.70 104 84.2 0.56 52 5.2100 25.54 2 150.62 14 0.0640 1.76 88 82.0 0.60 47 4.6393 20.94 3 151.77 16 0.0631 1.59 96 82.2 0.69 36 5.0146 20.79 4 153.64 13 0.0647 1.98 86 77.7 0.51 49 4.8781 21.69 5 153.65 17 0.0645 1.71 87 81.5 0.61 50 4.6919 20.69 6 154.75 17 0.0642 1.57 91 82.3 0.65 42 4.4573 20.82 7 155.17 16 0.0640 1.99 98 81.6 0.74 43 4.7651 20.29 8 155.57 23 0.0646 1.88 93 80.4 0.68 46 4.9517 20.82 9 156.45 18 0.0635 1.53 106 84.5 0.68 45 4.8430 26.19 10 156.96 10 0.0630 2.12 111 86.7 0.63 40 5.4661 34.91 11 157.00 24 0.0658 1.46 76 80.4 0.60 41 4.7232 27.35 12 157.11 16 0.0638 1.99 103 87.8 0.58 41 5.2196 25.58 13 157.15 18 0.0642 1.94 92 85.2 0.66 49 5.2847 20.93 14 157.37 19 0.0654 2.04 89 81.3 0.54 52 4.9862 24.47 15 157.64 18 0.0657 1.67 94 80.3 0.58 46 4.6475 24.02 16 157.71 16 0.0636 1.57 115 87.3 0.67 37 5.2768 30.72 17 158.21 24 0.0658 1.63 94 83.5 0.65 36 4.8976 31.32 18 158.80 19 0.0654 1.61 97 78.6 0.63 49 4.8634 24.57 19 159.02 16 0.0645 1.96 105 89.0 0.63 42 4.9634 22.85 20 159.38 16 0.0641 1.50 113 85.9 0.66 48 5.1964 26.60 Ave 155.89 17 0.0643 1.76 97 83.1 0.63 45 4.9488 24.55 +/- 2.68 3 0.0009 0.20 10 3.0 0.06 5 0.2551 4.00 Min 149.79 10 0.0626 1.46 76 77.7 0.51 36 4.4573 20.29 Max 159.38 24 0.0658 2.12 115 89.0 0.74 52 5.4661 34.91 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 3360 s =================== NOE assignment cycle 3 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle2.upl" read, 5370 upper limits, 11324 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4173 upper limits added, 36/34 at lower/upper bound, average 4.00 A. 966 duplicate distance constraints deleted. 765 distance constraints deleted. 3139 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle3.upl" written, 4884 upper limits, 6278 assignments. Distance bounds: -2.99 A: 258 5.3% 3.00-3.99 A: 2000 41.0% 4.00-4.99 A: 2092 42.8% 5.00-5.99 A: 528 10.8% 6.00- A: 0 0.0% All: 4884 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle3.upl" read, 4884 upper limits, 6278 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 97 s, f = 282.070. Structure annealed in 93 s, f = 242.006. Structure annealed in 96 s, f = 264.204. Structure annealed in 99 s, f = 294.278. Structure annealed in 97 s, f = 255.316. Structure annealed in 98 s, f = 252.873. Structure annealed in 97 s, f = 295.667. Structure annealed in 97 s, f = 251.973. Structure annealed in 97 s, f = 249.886. Structure annealed in 97 s, f = 241.200. Structure annealed in 95 s, f = 252.944. Structure annealed in 97 s, f = 268.682. Structure annealed in 97 s, f = 257.299. Structure annealed in 99 s, f = 564.949. Structure annealed in 98 s, f = 277.814. Structure annealed in 97 s, f = 270.554. Structure annealed in 97 s, f = 240.237. Structure annealed in 96 s, f = 271.887. Structure annealed in 97 s, f = 255.724. Structure annealed in 96 s, f = 258.305. Structure annealed in 96 s, f = 313.375. Structure annealed in 98 s, f = 254.087. Structure annealed in 97 s, f = 264.087. Structure annealed in 98 s, f = 529.581. Structure annealed in 98 s, f = 265.187. Structure annealed in 98 s, f = 267.670. Structure annealed in 98 s, f = 309.044. Structure annealed in 97 s, f = 291.181. Structure annealed in 98 s, f = 293.381. Structure annealed in 99 s, f = 569.191. Structure annealed in 96 s, f = 256.991. Structure annealed in 98 s, f = 258.161. Structure annealed in 97 s, f = 293.896. Structure annealed in 97 s, f = 247.285. Structure annealed in 95 s, f = 290.686. Structure annealed in 98 s, f = 275.808. Structure annealed in 97 s, f = 250.548. Structure annealed in 101 s, f = 571.120. Structure annealed in 97 s, f = 260.017. Structure annealed in 99 s, f = 311.663. Structure annealed in 97 s, f = 273.787. Structure annealed in 98 s, f = 283.258. Structure annealed in 96 s, f = 251.173. Structure annealed in 96 s, f = 270.621. Structure annealed in 97 s, f = 535.225. Structure annealed in 96 s, f = 278.507. Structure annealed in 98 s, f = 265.158. Structure annealed in 97 s, f = 246.034. Structure annealed in 98 s, f = 259.219. Structure annealed in 99 s, f = 532.969. Structure annealed in 97 s, f = 292.082. Structure annealed in 97 s, f = 275.399. Structure annealed in 100 s, f = 647.510. Structure annealed in 97 s, f = 277.097. Structure annealed in 98 s, f = 396.951. Structure annealed in 95 s, f = 358.752. Structure annealed in 94 s, f = 237.282. Structure annealed in 99 s, f = 252.995. Structure annealed in 96 s, f = 237.500. Structure annealed in 99 s, f = 535.480. Structure annealed in 97 s, f = 254.947. Structure annealed in 98 s, f = 239.467. Structure annealed in 97 s, f = 279.284. Structure annealed in 93 s, f = 262.029. Structure annealed in 96 s, f = 549.786. Structure annealed in 96 s, f = 249.105. Structure annealed in 98 s, f = 240.602. Structure annealed in 97 s, f = 303.222. Structure annealed in 97 s, f = 288.050. Structure annealed in 97 s, f = 259.909. Structure annealed in 97 s, f = 255.619. Structure annealed in 99 s, f = 553.078. Structure annealed in 95 s, f = 294.287. Structure annealed in 97 s, f = 272.076. Structure annealed in 94 s, f = 252.532. Structure annealed in 95 s, f = 237.543. Structure annealed in 96 s, f = 267.865. Structure annealed in 97 s, f = 260.883. Structure annealed in 97 s, f = 233.170. Structure annealed in 99 s, f = 266.589. Structure annealed in 97 s, f = 274.046. Structure annealed in 94 s, f = 277.333. Structure annealed in 96 s, f = 258.019. Structure annealed in 98 s, f = 253.582. Structure annealed in 97 s, f = 247.550. Structure annealed in 97 s, f = 268.031. Structure annealed in 97 s, f = 267.781. Structure annealed in 97 s, f = 243.072. Structure annealed in 98 s, f = 254.352. Structure annealed in 98 s, f = 257.274. Structure annealed in 98 s, f = 267.715. Structure annealed in 99 s, f = 261.845. Structure annealed in 96 s, f = 257.105. Structure annealed in 98 s, f = 522.433. Structure annealed in 95 s, f = 235.896. Structure annealed in 98 s, f = 316.949. Structure annealed in 99 s, f = 386.428. Structure annealed in 96 s, f = 294.552. Structure annealed in 96 s, f = 247.373. Structure annealed in 97 s, f = 584.536. 100 structures finished in 2459 s (24 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 233.17 143 0.1096 1.73 146 108.1 0.59 42 4.8866 23.58 2 235.90 142 0.1101 1.66 149 110.8 0.66 48 4.8638 24.14 3 237.28 150 0.1106 1.82 161 111.3 0.68 44 4.8202 23.43 4 237.50 144 0.1105 1.63 153 109.6 0.68 50 4.8290 23.04 5 237.54 146 0.1094 1.36 167 117.7 0.65 48 5.1000 24.09 6 239.47 150 0.1128 1.96 145 104.3 0.60 44 4.6343 23.65 7 240.23 152 0.1120 1.58 145 110.5 0.64 44 4.9446 23.74 8 240.60 153 0.1124 2.02 146 107.7 0.70 43 4.7046 23.81 9 241.20 144 0.1105 1.66 160 119.0 0.68 55 4.8843 23.66 10 242.01 153 0.1133 1.84 138 106.1 0.55 46 4.7055 23.63 11 243.07 139 0.1118 1.80 155 109.5 0.64 48 5.1127 23.61 12 246.03 149 0.1125 1.66 153 112.5 0.69 44 4.7266 23.33 13 247.28 147 0.1128 1.71 156 112.5 0.77 47 5.0197 23.95 14 247.37 156 0.1130 1.60 158 115.7 0.60 46 5.0176 24.10 15 247.55 155 0.1128 2.00 150 110.3 0.69 47 5.0689 23.48 16 249.11 152 0.1135 1.69 154 113.2 0.66 36 5.1690 24.45 17 249.89 147 0.1133 1.83 144 110.3 0.71 50 5.2029 32.04 18 250.55 162 0.1148 1.89 140 111.2 0.67 41 4.7574 23.46 19 251.17 158 0.1139 1.63 158 114.0 0.69 41 4.8438 24.23 20 251.97 155 0.1138 1.63 159 117.8 0.62 52 5.1969 25.87 Ave 243.44 150 0.1122 1.74 152 111.6 0.66 46 4.9244 24.27 +/- 5.58 6 0.0015 0.16 7 3.8 0.05 4 0.1729 1.87 Min 233.17 139 0.1094 1.36 138 104.3 0.55 36 4.6343 23.04 Max 251.97 162 0.1148 2.02 167 119.0 0.77 55 5.2029 32.04 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 2574 s =================== NOE assignment cycle 4 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle3.upl" read, 4884 upper limits, 6278 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4176 upper limits added, 33/130 at lower/upper bound, average 4.09 A. 1030 duplicate distance constraints deleted. 747 distance constraints deleted. 3001 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle4.upl" written, 4798 upper limits, 6002 assignments. Distance bounds: -2.99 A: 226 4.7% 3.00-3.99 A: 1690 35.2% 4.00-4.99 A: 1990 41.5% 5.00-5.99 A: 888 18.5% 6.00- A: 0 0.0% All: 4798 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle4.upl" read, 4798 upper limits, 6002 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 75 s, f = 44.2528. Structure annealed in 73 s, f = 46.7659. Structure annealed in 79 s, f = 42.4426. Structure annealed in 76 s, f = 65.5867. Structure annealed in 77 s, f = 46.9136. Structure annealed in 78 s, f = 65.3642. Structure annealed in 83 s, f = 377.440. Structure annealed in 82 s, f = 53.2357. Structure annealed in 76 s, f = 77.4960. Structure annealed in 74 s, f = 57.7853. Structure annealed in 74 s, f = 41.9590. Structure annealed in 74 s, f = 59.8943. Structure annealed in 81 s, f = 58.3851. Structure annealed in 75 s, f = 53.6367. Structure annealed in 80 s, f = 70.5183. Structure annealed in 76 s, f = 42.1024. Structure annealed in 79 s, f = 53.8668. Structure annealed in 78 s, f = 85.8083. Structure annealed in 76 s, f = 59.0983. Structure annealed in 80 s, f = 51.2003. Structure annealed in 78 s, f = 58.3875. Structure annealed in 75 s, f = 61.0798. Structure annealed in 81 s, f = 104.857. Structure annealed in 76 s, f = 41.8198. Structure annealed in 80 s, f = 53.9423. Structure annealed in 76 s, f = 56.0662. Structure annealed in 84 s, f = 169.915. Structure annealed in 83 s, f = 230.415. Structure annealed in 82 s, f = 63.1777. Structure annealed in 82 s, f = 77.0585. Structure annealed in 82 s, f = 75.3413. Structure annealed in 76 s, f = 49.4010. Structure annealed in 81 s, f = 360.769. Structure annealed in 81 s, f = 133.840. Structure annealed in 77 s, f = 55.2524. Structure annealed in 73 s, f = 57.7575. Structure annealed in 82 s, f = 56.1632. Structure annealed in 75 s, f = 65.6099. Structure annealed in 75 s, f = 61.1238. Structure annealed in 80 s, f = 63.3055. Structure annealed in 78 s, f = 92.5764. Structure annealed in 74 s, f = 56.1777. Structure annealed in 74 s, f = 63.0257. Structure annealed in 79 s, f = 64.6305. Structure annealed in 75 s, f = 52.2060. Structure annealed in 81 s, f = 150.523. Structure annealed in 74 s, f = 49.3838. Structure annealed in 78 s, f = 50.0265. Structure annealed in 74 s, f = 66.7278. Structure annealed in 79 s, f = 51.2355. Structure annealed in 76 s, f = 71.4771. Structure annealed in 80 s, f = 162.535. Structure annealed in 81 s, f = 46.0600. Structure annealed in 75 s, f = 58.9652. Structure annealed in 74 s, f = 163.484. Structure annealed in 78 s, f = 169.578. Structure annealed in 80 s, f = 62.4075. Structure annealed in 76 s, f = 165.111. Structure annealed in 80 s, f = 58.5590. Structure annealed in 80 s, f = 41.2408. Structure annealed in 80 s, f = 61.0329. Structure annealed in 80 s, f = 47.5546. Structure annealed in 79 s, f = 333.229. Structure annealed in 80 s, f = 141.963. Structure annealed in 74 s, f = 44.9128. Structure annealed in 80 s, f = 74.7270. Structure annealed in 80 s, f = 59.9143. Structure annealed in 76 s, f = 146.803. Structure annealed in 79 s, f = 46.0499. Structure annealed in 76 s, f = 38.4204. Structure annealed in 79 s, f = 61.1611. Structure annealed in 75 s, f = 44.3352. Structure annealed in 74 s, f = 60.7122. Structure annealed in 80 s, f = 51.4605. Structure annealed in 79 s, f = 85.1597. Structure annealed in 81 s, f = 68.2304. Structure annealed in 75 s, f = 43.0772. Structure annealed in 74 s, f = 57.3928. Structure annealed in 74 s, f = 47.2359. Structure annealed in 74 s, f = 92.1613. Structure annealed in 82 s, f = 56.1736. Structure annealed in 80 s, f = 61.9714. Structure annealed in 78 s, f = 184.087. Structure annealed in 79 s, f = 48.6610. Structure annealed in 80 s, f = 65.0642. Structure annealed in 84 s, f = 361.385. Structure annealed in 82 s, f = 235.618. Structure annealed in 81 s, f = 52.9587. Structure annealed in 77 s, f = 148.558. Structure annealed in 74 s, f = 46.4029. Structure annealed in 75 s, f = 144.447. Structure annealed in 79 s, f = 68.0682. Structure annealed in 78 s, f = 55.5627. Structure annealed in 73 s, f = 59.2917. Structure annealed in 81 s, f = 60.5378. Structure annealed in 77 s, f = 340.212. Structure annealed in 81 s, f = 41.9861. Structure annealed in 79 s, f = 57.9430. Structure annealed in 81 s, f = 63.7448. Structure annealed in 79 s, f = 68.9917. 100 structures finished in 1981 s (19 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 38.42 21 0.0306 1.35 49 52.4 0.52 26 3.7932 19.60 2 41.24 38 0.0358 1.44 49 53.2 0.49 27 3.6252 19.31 3 41.82 27 0.0316 1.29 57 56.4 0.51 30 3.8981 19.69 4 41.96 36 0.0369 1.43 47 51.9 0.50 29 3.5807 20.54 5 41.99 33 0.0363 1.38 52 53.3 0.43 34 3.8984 20.66 6 42.10 39 0.0353 1.46 46 52.1 0.54 32 3.7896 19.99 7 42.44 29 0.0338 1.38 55 56.5 0.51 24 3.7666 21.90 8 43.08 40 0.0374 1.45 52 52.8 0.48 26 3.4928 19.30 9 44.25 38 0.0352 1.52 52 53.3 0.51 28 4.1022 21.07 10 44.34 46 0.0366 1.45 57 56.4 0.54 30 3.8200 19.23 11 44.91 49 0.0385 1.43 54 53.2 0.56 31 4.0039 21.39 12 46.05 43 0.0392 1.63 48 52.0 0.49 30 3.8256 20.49 13 46.06 39 0.0361 1.39 58 58.9 0.48 33 3.7854 19.71 14 46.40 40 0.0368 1.51 58 56.4 0.51 28 4.1101 21.21 15 46.77 37 0.0372 1.48 58 55.8 0.52 33 3.9862 21.24 16 46.91 44 0.0399 1.47 49 53.1 0.56 32 4.0097 20.78 17 47.24 51 0.0391 1.46 48 53.3 0.52 28 3.8893 21.37 18 47.55 48 0.0410 1.46 48 52.3 0.46 31 3.7578 20.99 19 48.66 38 0.0387 1.40 53 57.9 0.58 28 3.7979 20.35 20 49.38 48 0.0390 1.42 67 56.6 0.56 27 3.7332 17.96 Ave 44.58 39 0.0367 1.44 53 54.4 0.51 29 3.8333 20.34 +/- 2.80 7 0.0026 0.07 5 2.1 0.04 3 0.1573 0.95 Min 38.42 21 0.0306 1.29 46 51.9 0.43 24 3.4928 17.96 Max 49.38 51 0.0410 1.63 67 58.9 0.58 34 4.1101 21.90 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 2087 s =================== NOE assignment cycle 5 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle4.upl" read, 4798 upper limits, 6002 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4144 upper limits added, 33/156 at lower/upper bound, average 4.10 A. 1103 duplicate distance constraints deleted. 710 distance constraints deleted. 2739 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4662 upper limits, 5478 assignments. Distance bounds: -2.99 A: 228 4.9% 3.00-3.99 A: 1614 34.6% 4.00-4.99 A: 1912 41.0% 5.00-5.99 A: 904 19.4% 6.00- A: 0 0.0% All: 4662 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle5.upl" read, 4662 upper limits, 5478 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 79 s, f = 48.3576. Structure annealed in 75 s, f = 43.2978. Structure annealed in 73 s, f = 36.6077. Structure annealed in 79 s, f = 54.2394. Structure annealed in 72 s, f = 38.1747. Structure annealed in 80 s, f = 151.500. Structure annealed in 78 s, f = 46.3010. Structure annealed in 79 s, f = 52.9369. Structure annealed in 80 s, f = 62.3725. Structure annealed in 80 s, f = 381.158. Structure annealed in 72 s, f = 43.7888. Structure annealed in 79 s, f = 53.8908. Structure annealed in 73 s, f = 60.1343. Structure annealed in 80 s, f = 41.7376. Structure annealed in 81 s, f = 140.417. Structure annealed in 79 s, f = 50.6628. Structure annealed in 81 s, f = 464.691. Structure annealed in 74 s, f = 39.7839. Structure annealed in 74 s, f = 45.8563. Structure annealed in 79 s, f = 38.8359. Structure annealed in 73 s, f = 132.326. Structure annealed in 78 s, f = 27.5948. Structure annealed in 72 s, f = 68.5418. Structure annealed in 78 s, f = 43.8283. Structure annealed in 80 s, f = 39.4402. Structure annealed in 74 s, f = 47.4684. Structure annealed in 74 s, f = 56.3852. Structure annealed in 78 s, f = 54.1049. Structure annealed in 72 s, f = 48.5930. Structure annealed in 72 s, f = 47.2206. Structure annealed in 78 s, f = 51.9126. Structure annealed in 78 s, f = 41.9621. Structure annealed in 79 s, f = 50.7122. Structure annealed in 80 s, f = 64.5359. Structure annealed in 76 s, f = 63.2165. Structure annealed in 79 s, f = 25.9534. Structure annealed in 76 s, f = 140.219. Structure annealed in 72 s, f = 49.1409. Structure annealed in 80 s, f = 71.1595. Structure annealed in 78 s, f = 139.176. Structure annealed in 79 s, f = 51.5627. Structure annealed in 77 s, f = 47.8439. Structure annealed in 80 s, f = 61.3314. Structure annealed in 74 s, f = 50.8532. Structure annealed in 78 s, f = 50.2595. Structure annealed in 80 s, f = 47.5560. Structure annealed in 80 s, f = 48.1811. Structure annealed in 72 s, f = 41.8402. Structure annealed in 79 s, f = 35.7515. Structure annealed in 80 s, f = 115.661. Structure annealed in 79 s, f = 50.2769. Structure annealed in 74 s, f = 54.6369. Structure annealed in 71 s, f = 42.7957. Structure annealed in 78 s, f = 56.5137. Structure annealed in 80 s, f = 54.4621. Structure annealed in 78 s, f = 49.5424. Structure annealed in 73 s, f = 37.8514. Structure annealed in 73 s, f = 58.6224. Structure annealed in 78 s, f = 52.0577. Structure annealed in 74 s, f = 45.4865. Structure annealed in 78 s, f = 45.2535. Structure annealed in 79 s, f = 39.5197. Structure annealed in 81 s, f = 47.6852. Structure annealed in 73 s, f = 151.017. Structure annealed in 79 s, f = 51.1638. Structure annealed in 78 s, f = 45.2253. Structure annealed in 80 s, f = 45.1674. Structure annealed in 80 s, f = 53.7446. Structure annealed in 73 s, f = 203.932. Structure annealed in 80 s, f = 53.7176. Structure annealed in 78 s, f = 52.3065. Structure annealed in 74 s, f = 36.7179. Structure annealed in 73 s, f = 60.0186. Structure annealed in 70 s, f = 36.0806. Structure annealed in 76 s, f = 51.2013. Structure annealed in 77 s, f = 27.5113. Structure annealed in 78 s, f = 69.0403. Structure annealed in 69 s, f = 22.9615. Structure annealed in 77 s, f = 53.5523. Structure annealed in 70 s, f = 59.8460. Structure annealed in 77 s, f = 59.4691. Structure annealed in 74 s, f = 60.6905. Structure annealed in 74 s, f = 441.763. Structure annealed in 77 s, f = 59.2151. Structure annealed in 73 s, f = 61.1346. Structure annealed in 77 s, f = 39.3358. Structure annealed in 72 s, f = 52.8863. Structure annealed in 72 s, f = 34.2499. Structure annealed in 73 s, f = 56.0786. Structure annealed in 72 s, f = 51.1099. Structure annealed in 71 s, f = 55.5708. Structure annealed in 73 s, f = 70.3130. Structure annealed in 72 s, f = 43.6086. Structure annealed in 72 s, f = 39.7520. Structure annealed in 72 s, f = 125.905. Structure annealed in 73 s, f = 41.4920. Structure annealed in 77 s, f = 120.009. Structure annealed in 74 s, f = 29.3102. Structure annealed in 72 s, f = 40.7186. Structure annealed in 75 s, f = 25.7153. 100 structures finished in 1936 s (19 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.96 96 0.0244 1.12 35 33.6 0.35 23 3.4687 20.72 2 25.72 109 0.0286 1.21 31 35.9 0.33 29 3.6693 21.85 3 25.95 124 0.0285 1.15 28 34.7 0.35 26 3.4421 20.50 4 27.51 116 0.0293 1.23 34 35.9 0.33 27 3.6676 21.96 5 27.59 116 0.0278 1.15 39 37.5 0.34 31 3.4700 17.14 6 29.31 128 0.0284 1.12 39 42.1 0.33 29 3.7163 18.55 7 34.25 145 0.0354 1.65 33 40.5 0.33 32 3.8946 22.40 8 35.75 126 0.0378 1.69 28 37.3 0.36 27 3.5909 21.00 9 36.08 126 0.0375 1.69 31 37.1 0.36 29 3.7001 21.20 10 36.61 149 0.0368 1.39 38 43.8 0.37 28 3.6267 21.60 11 36.72 139 0.0361 1.66 47 39.9 0.36 28 3.8479 21.98 12 37.85 161 0.0368 1.31 43 45.8 0.35 32 3.6129 18.75 13 38.17 145 0.0380 1.66 35 38.0 0.49 29 3.7813 21.28 14 38.84 138 0.0379 1.64 46 42.7 0.55 27 3.8070 21.93 15 39.34 156 0.0399 1.65 37 40.4 0.35 32 3.7298 20.93 16 39.44 133 0.0338 1.21 47 45.3 0.76 25 4.1743 29.77 17 39.52 132 0.0391 1.66 41 40.8 0.37 30 3.8865 21.47 18 39.75 133 0.0395 1.68 37 39.9 0.33 31 4.0056 21.76 19 39.78 166 0.0374 1.32 40 47.3 0.59 30 3.7080 18.98 20 40.72 140 0.0357 1.17 45 47.8 0.69 29 4.0205 28.28 Ave 34.59 134 0.0344 1.42 38 40.3 0.41 29 3.7410 21.60 +/- 5.62 17 0.0046 0.23 6 4.1 0.13 2 0.1872 2.83 Min 22.96 96 0.0244 1.12 28 33.6 0.33 23 3.4421 17.14 Max 40.72 166 0.0399 1.69 47 47.8 0.76 32 4.1743 29.77 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 2042 s =================== NOE assignment cycle 6 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle5.upl" read, 4662 upper limits, 5478 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4116 upper limits added, 33/160 at lower/upper bound, average 4.09 A. 1152 duplicate distance constraints deleted. 696 distance constraints deleted. 2563 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4536 upper limits, 5126 assignments. Distance bounds: -2.99 A: 226 5.0% 3.00-3.99 A: 1586 35.0% 4.00-4.99 A: 1830 40.3% 5.00-5.99 A: 892 19.7% 6.00- A: 0 0.0% All: 4536 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle6.upl" read, 4536 upper limits, 5126 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 38.5916. Structure annealed in 68 s, f = 23.1714. Structure annealed in 70 s, f = 23.5684. Structure annealed in 68 s, f = 61.6828. Structure annealed in 68 s, f = 36.8142. Structure annealed in 72 s, f = 29.7363. Structure annealed in 71 s, f = 27.7509. Structure annealed in 69 s, f = 32.1468. Structure annealed in 71 s, f = 36.6284. Structure annealed in 69 s, f = 108.707. Structure annealed in 71 s, f = 28.4712. Structure annealed in 69 s, f = 31.4204. Structure annealed in 69 s, f = 45.1056. Structure annealed in 69 s, f = 24.8329. Structure annealed in 68 s, f = 39.9777. Structure annealed in 69 s, f = 17.0431. Structure annealed in 71 s, f = 66.4847. Structure annealed in 73 s, f = 404.484. Structure annealed in 68 s, f = 66.4582. Structure annealed in 69 s, f = 38.4578. Structure annealed in 68 s, f = 48.0062. Structure annealed in 68 s, f = 42.5346. Structure annealed in 68 s, f = 34.9692. Structure annealed in 69 s, f = 21.8078. Structure annealed in 68 s, f = 43.9939. Structure annealed in 68 s, f = 118.189. Structure annealed in 68 s, f = 21.2330. Structure annealed in 72 s, f = 58.7941. Structure annealed in 69 s, f = 62.5683. Structure annealed in 68 s, f = 36.1364. Structure annealed in 68 s, f = 34.4530. Structure annealed in 68 s, f = 54.5341. Structure annealed in 68 s, f = 35.0299. Structure annealed in 68 s, f = 51.1145. Structure annealed in 71 s, f = 64.5286. Structure annealed in 68 s, f = 42.6149. Structure annealed in 68 s, f = 40.9703. Structure annealed in 69 s, f = 220.740. Structure annealed in 69 s, f = 41.8330. Structure annealed in 67 s, f = 28.1421. Structure annealed in 69 s, f = 27.3705. Structure annealed in 69 s, f = 42.7913. Structure annealed in 70 s, f = 51.7426. Structure annealed in 68 s, f = 49.2562. Structure annealed in 71 s, f = 31.8114. Structure annealed in 68 s, f = 32.1119. Structure annealed in 69 s, f = 56.0262. Structure annealed in 69 s, f = 32.8983. Structure annealed in 68 s, f = 32.8259. Structure annealed in 69 s, f = 56.3775. Structure annealed in 69 s, f = 32.4650. Structure annealed in 68 s, f = 40.9929. Structure annealed in 69 s, f = 306.218. Structure annealed in 71 s, f = 33.9637. Structure annealed in 68 s, f = 30.3833. Structure annealed in 68 s, f = 43.7170. Structure annealed in 67 s, f = 47.0001. Structure annealed in 67 s, f = 16.9979. Structure annealed in 70 s, f = 19.9844. Structure annealed in 68 s, f = 19.6707. Structure annealed in 67 s, f = 26.1101. Structure annealed in 69 s, f = 22.0225. Structure annealed in 72 s, f = 63.3172. Structure annealed in 69 s, f = 37.7782. Structure annealed in 69 s, f = 44.7794. Structure annealed in 69 s, f = 36.2338. Structure annealed in 70 s, f = 218.243. Structure annealed in 69 s, f = 47.6797. Structure annealed in 71 s, f = 44.0744. Structure annealed in 69 s, f = 58.5183. Structure annealed in 68 s, f = 29.1151. Structure annealed in 68 s, f = 41.3658. Structure annealed in 67 s, f = 30.0337. Structure annealed in 68 s, f = 31.3600. Structure annealed in 68 s, f = 46.0982. Structure annealed in 68 s, f = 27.5634. Structure annealed in 68 s, f = 46.2948. Structure annealed in 69 s, f = 57.5101. Structure annealed in 69 s, f = 30.4154. Structure annealed in 69 s, f = 63.7125. Structure annealed in 71 s, f = 132.326. Structure annealed in 71 s, f = 42.4590. Structure annealed in 68 s, f = 37.4980. Structure annealed in 67 s, f = 30.0115. Structure annealed in 68 s, f = 24.5470. Structure annealed in 68 s, f = 42.8128. Structure annealed in 68 s, f = 40.8309. Structure annealed in 68 s, f = 25.7086. Structure annealed in 71 s, f = 47.8396. Structure annealed in 69 s, f = 266.143. Structure annealed in 68 s, f = 38.0008. Structure annealed in 72 s, f = 32.4840. Structure annealed in 68 s, f = 34.5561. Structure annealed in 67 s, f = 37.6497. Structure annealed in 66 s, f = 17.7099. Structure annealed in 67 s, f = 41.5574. Structure annealed in 69 s, f = 38.8789. Structure annealed in 67 s, f = 26.8178. Structure annealed in 68 s, f = 139.184. Structure annealed in 67 s, f = 34.2833. 100 structures finished in 1733 s (17 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 17.00 41 0.0190 1.05 18 26.8 0.34 20 3.2442 18.78 2 17.04 51 0.0201 0.74 18 28.8 0.35 24 3.2519 18.36 3 17.71 45 0.0196 0.72 19 28.9 0.35 21 3.2768 18.12 4 19.67 64 0.0209 0.74 22 30.5 0.38 20 3.2571 18.04 5 19.98 54 0.0213 1.10 27 31.6 0.34 25 3.4161 18.29 6 21.23 62 0.0219 1.09 23 33.0 0.34 26 3.5438 19.36 7 21.81 56 0.0250 1.34 23 28.7 0.37 22 3.2480 16.73 8 22.02 75 0.0269 0.86 25 28.5 0.34 22 3.2180 17.14 9 23.17 76 0.0251 0.72 33 34.6 0.40 27 3.6199 17.67 10 23.57 83 0.0289 1.24 22 29.8 0.36 20 3.2816 18.40 11 24.55 75 0.0256 1.24 28 33.7 0.35 27 3.4870 18.94 12 24.83 81 0.0304 1.32 21 32.2 0.37 20 3.1170 17.93 13 25.71 73 0.0288 1.25 21 30.9 0.37 23 3.3337 18.48 14 26.11 99 0.0271 0.78 28 35.2 0.40 28 3.5152 17.91 15 26.82 85 0.0287 1.24 28 32.3 0.36 25 3.4560 17.28 16 27.37 81 0.0295 1.26 28 34.6 0.36 31 3.5173 18.53 17 27.56 95 0.0336 1.38 24 32.9 0.37 21 3.4550 17.52 18 27.75 95 0.0308 1.23 38 35.4 0.35 25 3.3964 15.94 19 28.14 78 0.0327 1.25 25 32.9 0.37 24 3.3818 18.89 20 28.47 94 0.0307 1.34 29 34.4 0.37 29 3.5656 17.48 Ave 23.53 73 0.0263 1.09 25 31.8 0.36 24 3.3791 17.99 +/- 3.72 17 0.0044 0.23 5 2.5 0.02 3 0.1352 0.80 Min 17.00 41 0.0190 0.72 18 26.8 0.34 20 3.1170 15.94 Max 28.47 99 0.0336 1.38 38 35.4 0.40 31 3.6199 19.36 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 1835 s =================== NOE assignment cycle 7 =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. 1293 of 1293 peaks, 1293 of 1293 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 1: 6.09E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 141 10.9% 3.00-3.99 A: 552 42.7% 4.00-4.99 A: 480 37.1% 5.00-5.99 A: 117 9.0% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3513 peaks, 1018 assignments. 3513 of 4806 peaks, 3513 of 4806 assignments selected. Volume of 3513 peaks set. Calibration constant for peak list 2: 1.40E+07 Upper limit set for 3513 peaks. Distance bounds: -2.99 A: 549 15.6% 3.00-3.99 A: 1392 39.6% 4.00-4.99 A: 1230 35.0% 5.00-5.99 A: 339 9.6% 6.00- A: 0 0.0% All: 3513 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 17 assignments. 281 of 5087 peaks, 281 of 5087 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.06E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 31 11.0% 3.00-3.99 A: 118 42.0% 4.00-4.99 A: 129 45.9% 5.00-5.99 A: 2 0.7% 6.00- A: 0 0.0% All: 281 100.0% 5087 of 5087 peaks, 5087 of 5087 assignments selected. 0 of 5087 peaks, 0 of 5087 assignments selected. Assignment of 5087 peaks deleted. 5087 of 5087 peaks, 5087 of 5087 assignments selected. Distance constraint file "cycle6.upl" read, 4536 upper limits, 5126 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 1293 of 5087 peaks, 1389 of 5694 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1249 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5087 peaks, 4005 of 5694 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 3731 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5087 peaks, 300 of 5694 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 240 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 4113 upper limits added, 33/165 at lower/upper bound, average 4.10 A. 1146 duplicate distance constraints deleted. 393 ambiguous distance constraints replaced by 646 unambiguous ones. 944 distance constraints deleted. 2276 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4552 upper limits, 4552 assignments. Distance bounds: -2.99 A: 202 4.4% 3.00-3.99 A: 1466 32.2% 4.00-4.99 A: 1764 38.8% 5.00-5.99 A: 1118 24.6% 6.00- A: 0 0.0% All: 4552 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. Distance constraint file "cycle7.upl" read, 4552 upper limits, 4552 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 38.5811. Structure annealed in 65 s, f = 57.7270. Structure annealed in 65 s, f = 37.2688. Structure annealed in 66 s, f = 29.0209. Structure annealed in 66 s, f = 203.781. Structure annealed in 66 s, f = 26.5739. Structure annealed in 65 s, f = 52.1581. Structure annealed in 65 s, f = 42.8738. Structure annealed in 67 s, f = 128.261. Structure annealed in 64 s, f = 25.8803. Structure annealed in 65 s, f = 42.1548. Structure annealed in 64 s, f = 37.1229. Structure annealed in 65 s, f = 40.6253. Structure annealed in 65 s, f = 243.214. Structure annealed in 64 s, f = 44.2580. Structure annealed in 65 s, f = 63.7582. Structure annealed in 65 s, f = 35.1828. Structure annealed in 66 s, f = 230.911. Structure annealed in 65 s, f = 71.2082. Structure annealed in 65 s, f = 26.9009. Structure annealed in 64 s, f = 44.9025. Structure annealed in 64 s, f = 38.4453. Structure annealed in 66 s, f = 85.1320. Structure annealed in 67 s, f = 60.6123. Structure annealed in 65 s, f = 44.6148. Structure annealed in 65 s, f = 55.2423. Structure annealed in 65 s, f = 19.4792. Structure annealed in 65 s, f = 45.1307. Structure annealed in 66 s, f = 64.9824. Structure annealed in 65 s, f = 50.4425. Structure annealed in 64 s, f = 27.2222. Structure annealed in 67 s, f = 302.894. Structure annealed in 65 s, f = 40.7944. Structure annealed in 65 s, f = 26.7768. Structure annealed in 66 s, f = 32.7928. Structure annealed in 65 s, f = 41.5009. Structure annealed in 66 s, f = 225.191. Structure annealed in 67 s, f = 35.2199. Structure annealed in 65 s, f = 29.6439. Structure annealed in 65 s, f = 46.5438. Structure annealed in 65 s, f = 42.6214. Structure annealed in 67 s, f = 234.639. Structure annealed in 65 s, f = 25.2464. Structure annealed in 65 s, f = 53.7203. Structure annealed in 65 s, f = 39.7534. Structure annealed in 66 s, f = 29.9408. Structure annealed in 65 s, f = 28.7102. Structure annealed in 64 s, f = 48.2446. Structure annealed in 64 s, f = 26.3478. Structure annealed in 67 s, f = 118.558. Structure annealed in 65 s, f = 51.3431. Structure annealed in 64 s, f = 44.0593. Structure annealed in 66 s, f = 47.5436. Structure annealed in 66 s, f = 59.8514. Structure annealed in 66 s, f = 140.615. Structure annealed in 65 s, f = 29.9851. Structure annealed in 65 s, f = 113.075. Structure annealed in 64 s, f = 18.9937. Structure annealed in 66 s, f = 233.861. Structure annealed in 64 s, f = 22.8483. Structure annealed in 66 s, f = 247.850. Structure annealed in 65 s, f = 39.5196. Structure annealed in 64 s, f = 31.9382. Structure annealed in 67 s, f = 258.113. Structure annealed in 65 s, f = 22.8067. Structure annealed in 65 s, f = 50.4046. Structure annealed in 66 s, f = 40.7657. Structure annealed in 65 s, f = 81.9373. Structure annealed in 65 s, f = 54.0153. Structure annealed in 66 s, f = 38.2574. Structure annealed in 67 s, f = 71.2275. Structure annealed in 66 s, f = 31.2686. Structure annealed in 65 s, f = 272.747. Structure annealed in 64 s, f = 26.4548. Structure annealed in 65 s, f = 24.4802. Structure annealed in 66 s, f = 20.8319. Structure annealed in 65 s, f = 42.2829. Structure annealed in 64 s, f = 24.6346. Structure annealed in 66 s, f = 45.9621. Structure annealed in 65 s, f = 253.865. Structure annealed in 64 s, f = 31.9265. Structure annealed in 66 s, f = 24.7444. Structure annealed in 65 s, f = 34.6710. Structure annealed in 64 s, f = 28.8489. Structure annealed in 65 s, f = 18.9985. Structure annealed in 65 s, f = 56.3872. Structure annealed in 66 s, f = 51.2067. Structure annealed in 65 s, f = 19.2491. Structure annealed in 65 s, f = 53.7627. Structure annealed in 71 s, f = 75.5501. Structure annealed in 65 s, f = 34.4154. Structure annealed in 66 s, f = 225.184. Structure annealed in 64 s, f = 72.8809. Structure annealed in 64 s, f = 46.4380. Structure annealed in 65 s, f = 46.2102. Structure annealed in 64 s, f = 44.2905. Structure annealed in 64 s, f = 25.7472. Structure annealed in 65 s, f = 38.7053. Structure annealed in 64 s, f = 39.7158. Structure annealed in 64 s, f = 30.0617. 100 structures finished in 1644 s (16 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 18.99 57 0.0229 1.31 22 30.5 0.36 22 3.1852 17.95 2 19.00 66 0.0201 0.98 23 30.9 0.36 20 3.1908 16.71 3 19.25 70 0.0253 1.22 19 28.8 0.35 20 3.0271 16.82 4 19.48 81 0.0238 0.99 23 31.8 0.35 14 3.1610 18.06 5 20.83 79 0.0257 1.09 21 32.6 0.34 24 3.3674 17.63 6 22.81 76 0.0283 1.23 20 32.2 0.35 22 3.1535 16.70 7 22.85 83 0.0284 1.16 23 31.2 0.39 18 3.1174 17.07 8 24.48 77 0.0290 1.28 23 34.2 0.35 25 3.5530 17.10 9 24.63 81 0.0303 1.30 22 33.2 0.35 26 3.3769 16.74 10 24.74 88 0.0312 1.18 23 31.6 0.35 23 3.2789 17.01 11 25.25 84 0.0303 1.24 25 31.9 0.35 22 3.3647 16.71 12 25.75 94 0.0306 1.27 23 33.2 0.35 28 3.3256 16.30 13 25.88 89 0.0304 1.28 27 34.9 0.36 28 3.4019 17.44 14 26.35 115 0.0323 1.06 24 35.3 0.37 26 3.2488 17.38 15 26.45 100 0.0339 1.10 21 32.3 0.45 19 3.1886 20.68 16 26.57 101 0.0335 1.22 22 31.4 0.36 23 3.2467 16.77 17 26.78 92 0.0334 1.32 21 33.0 0.35 23 3.2547 17.10 18 26.90 104 0.0313 1.08 29 36.8 0.39 22 3.3482 16.84 19 27.22 110 0.0349 1.35 22 32.6 0.45 24 3.3382 18.04 20 28.71 108 0.0341 1.28 29 35.1 0.40 23 3.2871 17.02 Ave 24.15 88 0.0295 1.20 23 32.7 0.37 23 3.2708 17.30 +/- 3.01 15 0.0040 0.11 3 1.8 0.03 3 0.1163 0.91 Min 18.99 57 0.0201 0.98 19 28.8 0.34 14 3.0271 16.30 Max 28.71 115 0.0349 1.35 29 36.8 0.45 28 3.5530 20.68 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 1746 s =================== Final structure calculation =================== Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 4552 upper limits, 4552 assignments. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 99 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 38 PRO HB2 HB3 1.2014 20 ******************** swapped 39 GLY HA2 HA3 0.3348 20 ******************** swapped 40 PRO HD2 HD3 0.3404 20 -------------------- as input 41 GLU HB2 HB3 0.3831 20 ******************** swapped 44 ARG HB2 HB3 3.2994 20 ******************** swapped 44 ARG HG2 HG3 1.1490 20 -------------------- as input 44 ARG HD2 HD3 0.7233 20 -------------------- as input 47 PHE HB2 HB3 0.7678 20 -------------------- as input 49 CYS HB2 HB3 0.3321 20 ******************** swapped 53 GLU HB2 HB3 2.0138 20 -------------------- as input 58 PRO HB2 HB3 1.6616 20 -------------------- as input 58 PRO HG2 HG3 0.9488 20 ******************** swapped 58 PRO HD2 HD3 2.4224 20 ******************** swapped 60 GLU HB2 HB3 0.7870 20 ******************** swapped 62 LEU HB2 HB3 0.4309 20 ******************** swapped 64 GLN HB2 HB3 0.6430 20 -------------------- as input 64 GLN HG2 HG3 1.9459 20 -------------------- as input 64 GLN HE21 HE22 3.4660 20 -------------------- as input 65 LEU HB2 HB3 3.1086 20 -------------------- as input 67 GLU HG2 HG3 4.0690 20 -------------------- as input 69 CYS HB2 HB3 2.0371 20 -------------------- as input 70 ARG HG2 HG3 2.1511 20 -------------------- as input 70 ARG HD2 HD3 0.7762 20 -------------------- as input 71 GLN HG2 HG3 0.9816 20 ******************** swapped 71 GLN HE21 HE22 1.6822 20 -------------------- as input 72 TRP HB2 HB3 2.5139 20 ******************** swapped 73 LEU HB2 HB3 8.9779 20 ******************** swapped 73 LEU QD1 QD2 11.2693 20 -------------------- as input 74 ARG HB2 HB3 0.2548 20 -------------------- as input 75 PRO HD2 HD3 3.5122 20 -------------------- as input 78 ARG HB2 HB3 2.0496 20 ******************** swapped 81 GLU HB2 HB3 0.2503 20 ******************** swapped 83 MET HB2 HB3 0.5019 20 ******************** swapped 83 MET HG2 HG3 2.7353 20 ******************** swapped 86 LEU HB2 HB3 2.7526 20 ******************** swapped 88 VAL QG1 QG2 37.1819 20 -------------------- as input 89 LEU HB2 HB3 0.4503 20 ******************** swapped 91 GLN HG2 HG3 0.8861 20 ******************** swapped 92 PHE HB2 HB3 0.9691 20 ******************** swapped 94 GLY HA2 HA3 4.6555 20 ******************** swapped 96 LEU HB2 HB3 0.7075 20 -------------------- as input 97 PRO HB2 HB3 0.5903 20 -------------------- as input 97 PRO HD2 HD3 0.6575 20 ******************** swapped 100 ILE HG12 HG13 3.0894 20 ******************** swapped 101 GLN HB2 HB3 5.0180 20 -------------------- as input 101 GLN HG2 HG3 6.5398 20 ******************** swapped 101 GLN HE21 HE22 7.8487 20 -------------------- as input 105 GLN HE21 HE22 0.3414 20 -------------------- as input 109 PRO HB2 HB3 1.5534 20 ******************** swapped 109 PRO HG2 HG3 0.3228 20 ******************** swapped 110 GLY HA2 HA3 0.7448 20 ******************** swapped 112 PRO HB2 HB3 2.4569 20 -------------------- as input 112 PRO HG2 HG3 6.3357 20 ******************** swapped 112 PRO HD2 HD3 6.3887 20 -------------------- as input 113 GLU HB2 HB3 1.4130 20 -------------------- as input 114 GLU HG2 HG3 2.9767 20 ******************** swapped 118 LEU HB2 HB3 0.2120 20 ******************** swapped 118 LEU QD1 QD2 12.3243 20 -------------------- as input 120 ASP HB2 HB3 0.6682 20 -------------------- as input 122 LEU HB2 HB3 1.5084 20 ******************** swapped 122 LEU QD1 QD2 5.8562 20 ******************** swapped 338 PRO HB2 HB3 1.2313 20 ******************** swapped 339 GLY HA2 HA3 0.3689 20 ******************** swapped 340 PRO HD2 HD3 0.3388 20 -------------------- as input 341 GLU HB2 HB3 0.3817 20 ******************** swapped 344 ARG HB2 HB3 3.3825 20 ******************** swapped 345 LEU HB2 HB3 1.2891 20 -------------------- as input 347 PHE HB2 HB3 0.8613 20 -------------------- as input 353 GLU HB2 HB3 1.9549 20 -------------------- as input 358 PRO HB2 HB3 1.3725 20 -------------------- as input 358 PRO HG2 HG3 1.0928 20 ******************** swapped 358 PRO HD2 HD3 1.2909 20 ******************** swapped 360 GLU HB2 HB3 0.7797 20 ******************** swapped 362 LEU HB2 HB3 0.4486 20 ******************** swapped 364 GLN HB2 HB3 0.6552 20 -------------------- as input 364 GLN HG2 HG3 1.9087 20 -------------------- as input 364 GLN HE21 HE22 3.1819 20 -------------------- as input 365 LEU HB2 HB3 3.3541 20 -------------------- as input 367 GLU HG2 HG3 4.0294 20 -------------------- as input 369 CYS HB2 HB3 1.9967 20 -------------------- as input 370 ARG HG2 HG3 2.1156 20 -------------------- as input 370 ARG HD2 HD3 0.8737 20 -------------------- as input 371 GLN HG2 HG3 1.0483 20 ******************** swapped 371 GLN HE21 HE22 1.6231 20 -------------------- as input 372 TRP HB2 HB3 2.5572 20 ******************** swapped 373 LEU HB2 HB3 8.8141 20 ******************** swapped 373 LEU QD1 QD2 8.8110 20 -------------------- as input 374 ARG HB2 HB3 0.2705 20 -------------------- as input 375 PRO HD2 HD3 3.6119 20 -------------------- as input 378 ARG HB2 HB3 1.8815 20 ******************** swapped 383 MET HB2 HB3 0.5119 20 ******************** swapped 383 MET HG2 HG3 2.6162 20 ******************** swapped 386 LEU HB2 HB3 2.7225 20 ******************** swapped 387 LEU HB2 HB3 0.2523 20 ******************** swapped 388 VAL QG1 QG2 36.6250 20 -------------------- as input 389 LEU HB2 HB3 0.5279 20 ******************** swapped 391 GLN HG2 HG3 0.8494 20 ******************** swapped 392 PHE HB2 HB3 1.0726 20 ******************** swapped 393 LEU HB2 HB3 0.2331 20 -------------------- as input 394 GLY HA2 HA3 4.7019 20 ******************** swapped 396 LEU HB2 HB3 0.7646 20 -------------------- as input 397 PRO HB2 HB3 0.5697 20 -------------------- as input 397 PRO HD2 HD3 0.6118 20 ******************** swapped 400 ILE HG12 HG13 2.4675 20 ******************** swapped 401 GLN HB2 HB3 4.9688 20 -------------------- as input 401 GLN HG2 HG3 6.7057 20 ******************** swapped 401 GLN HE21 HE22 8.0639 20 -------------------- as input 403 ARG HG2 HG3 0.5126 20 ******************** swapped 405 GLN HE21 HE22 0.2756 20 -------------------- as input 409 PRO HB2 HB3 1.5409 20 ******************** swapped 409 PRO HG2 HG3 0.2372 20 ******************** swapped 409 PRO HD2 HD3 0.4929 20 ******************** swapped 410 GLY HA2 HA3 0.7867 20 ******************** swapped 412 PRO HB2 HB3 2.2871 20 -------------------- as input 412 PRO HG2 HG3 6.0056 20 ******************** swapped 412 PRO HD2 HD3 6.0959 20 -------------------- as input 413 GLU HB2 HB3 1.4160 20 -------------------- as input 414 GLU HG2 HG3 3.2417 20 ******************** swapped 418 LEU HB2 HB3 0.2370 20 ******************** swapped 418 LEU QD1 QD2 14.6007 20 -------------------- as input 420 ASP HB2 HB3 0.8169 20 -------------------- as input 422 LEU HB2 HB3 1.6263 20 ******************** swapped 422 LEU QD1 QD2 6.9666 20 ******************** swapped 123 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 123 stereospecific assignments. Number of modified constraints: 4802 Distance constraint file "final.upl" written, 4802 upper limits, 4802 assignments. Distance bounds: -2.99 A: 228 4.7% 3.00-3.99 A: 1558 32.4% 4.00-4.99 A: 1906 39.7% 5.00-5.99 A: 1110 23.1% 6.00- A: 0 0.0% All: 4802 100.0% Library file "/usr/local/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "znf42.seq" read, 219 residues. Symmetric dimer: Molecule 1: residues 35..128 Molecule 2: residues 335..428 403 identity constraints created. 8836 symmetry constraints created. 123 stereospecific assignments defined. Distance constraint file "final.upl" read, 4802 upper limits, 4802 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 15.9023. Structure annealed in 57 s, f = 12.8277. Structure annealed in 57 s, f = 16.7138. Structure annealed in 57 s, f = 10.2979. Structure annealed in 57 s, f = 12.5769. Structure annealed in 57 s, f = 10.8763. Structure annealed in 56 s, f = 11.5680. Structure annealed in 56 s, f = 10.3420. Structure annealed in 59 s, f = 9.91002. Structure annealed in 55 s, f = 11.9256. Structure annealed in 57 s, f = 12.5647. Structure annealed in 58 s, f = 19.5721. Structure annealed in 58 s, f = 14.4534. Structure annealed in 59 s, f = 11.4114. Structure annealed in 57 s, f = 13.2839. Structure annealed in 57 s, f = 12.7604. Structure annealed in 57 s, f = 10.5963. Structure annealed in 57 s, f = 11.8250. Structure annealed in 59 s, f = 188.824. Structure annealed in 57 s, f = 14.5463. Structure annealed in 57 s, f = 11.5673. Structure annealed in 57 s, f = 12.3180. Structure annealed in 58 s, f = 11.2835. Structure annealed in 57 s, f = 12.0098. Structure annealed in 57 s, f = 11.2762. Structure annealed in 56 s, f = 14.2774. Structure annealed in 56 s, f = 24.6103. Structure annealed in 56 s, f = 11.7514. Structure annealed in 56 s, f = 12.1335. Structure annealed in 58 s, f = 12.8149. Structure annealed in 57 s, f = 185.965. Structure annealed in 56 s, f = 13.5556. Structure annealed in 56 s, f = 13.0149. Structure annealed in 56 s, f = 14.1624. Structure annealed in 57 s, f = 13.8836. Structure annealed in 57 s, f = 14.9585. Structure annealed in 56 s, f = 12.8965. Structure annealed in 57 s, f = 11.8686. Structure annealed in 56 s, f = 13.9533. Structure annealed in 56 s, f = 11.7640. Structure annealed in 57 s, f = 11.9458. Structure annealed in 57 s, f = 13.4619. Structure annealed in 56 s, f = 13.8225. Structure annealed in 57 s, f = 185.740. Structure annealed in 56 s, f = 11.1619. Structure annealed in 57 s, f = 12.0148. Structure annealed in 57 s, f = 10.8386. Structure annealed in 56 s, f = 14.1260. Structure annealed in 57 s, f = 13.4865. Structure annealed in 57 s, f = 17.2900. Structure annealed in 57 s, f = 13.5335. Structure annealed in 56 s, f = 11.8145. Structure annealed in 56 s, f = 12.9383. Structure annealed in 56 s, f = 12.0476. Structure annealed in 57 s, f = 203.608. Structure annealed in 57 s, f = 12.1913. Structure annealed in 57 s, f = 11.0421. Structure annealed in 57 s, f = 14.7150. Structure annealed in 56 s, f = 12.7355. Structure annealed in 56 s, f = 12.4636. Structure annealed in 57 s, f = 13.1343. Structure annealed in 56 s, f = 12.7780. Structure annealed in 57 s, f = 20.5150. Structure annealed in 57 s, f = 12.5861. Structure annealed in 55 s, f = 13.1853. Structure annealed in 57 s, f = 14.0848. Structure annealed in 57 s, f = 10.6013. Structure annealed in 57 s, f = 11.8964. Structure annealed in 56 s, f = 14.5979. Structure annealed in 57 s, f = 13.8075. Structure annealed in 58 s, f = 208.550. Structure annealed in 57 s, f = 11.1022. Structure annealed in 58 s, f = 14.9462. Structure annealed in 57 s, f = 13.3716. Structure annealed in 58 s, f = 185.793. Structure annealed in 57 s, f = 11.7172. Structure annealed in 56 s, f = 10.3617. Structure annealed in 57 s, f = 14.4545. Structure annealed in 57 s, f = 13.3061. Structure annealed in 57 s, f = 11.7227. Structure annealed in 57 s, f = 12.4731. Structure annealed in 57 s, f = 10.4630. Structure annealed in 56 s, f = 13.4411. Structure annealed in 57 s, f = 114.497. Structure annealed in 57 s, f = 10.9947. Structure annealed in 58 s, f = 201.915. Structure annealed in 59 s, f = 185.102. Structure annealed in 56 s, f = 11.8555. Structure annealed in 57 s, f = 11.4217. Structure annealed in 56 s, f = 12.0974. Structure annealed in 57 s, f = 203.083. Structure annealed in 58 s, f = 12.5527. Structure annealed in 56 s, f = 11.3083. Structure annealed in 57 s, f = 10.2442. Structure annealed in 56 s, f = 11.2439. Structure annealed in 57 s, f = 12.5445. Structure annealed in 56 s, f = 13.0922. Structure annealed in 56 s, f = 16.8408. Structure annealed in 56 s, f = 33.6420. Structure annealed in 56 s, f = 12.4899. 100 structures finished in 1434 s (14 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.91 18 0.0072 0.22 16 21.6 0.36 16 2.8368 16.66 2 10.24 22 0.0082 0.27 19 23.2 0.36 16 2.7307 15.92 3 10.30 31 0.0086 0.27 17 22.0 0.36 16 2.7083 16.11 4 10.34 22 0.0072 0.23 20 23.2 0.36 19 2.9054 16.15 5 10.36 24 0.0078 0.23 18 22.0 0.36 18 2.7640 16.56 6 10.46 26 0.0077 0.22 20 21.9 0.36 20 2.8897 16.36 7 10.60 25 0.0092 0.52 17 21.0 0.36 17 2.7691 16.46 8 10.60 28 0.0082 0.23 16 22.2 0.36 18 2.8642 16.88 9 10.84 27 0.0090 0.28 18 23.0 0.36 18 2.8737 16.52 10 10.88 24 0.0095 0.51 14 21.2 0.36 17 2.9203 16.76 11 10.99 25 0.0080 0.24 19 22.4 0.36 16 2.8844 16.12 12 11.04 27 0.0087 0.36 17 23.6 0.36 17 2.8941 16.94 13 11.10 31 0.0082 0.22 19 24.6 0.35 18 2.9701 16.32 14 11.16 27 0.0085 0.29 18 23.7 0.36 17 2.9509 17.26 15 11.24 36 0.0106 0.39 24 25.4 0.33 16 2.7125 15.64 16 11.28 38 0.0095 0.32 16 25.4 0.35 18 2.9834 17.34 17 11.28 39 0.0093 0.31 17 24.5 0.36 20 2.9992 17.10 18 11.31 30 0.0080 0.21 18 24.6 0.35 20 2.9696 15.11 19 11.41 35 0.0111 0.51 17 22.3 0.36 17 2.8164 15.91 20 11.42 28 0.0092 0.26 16 23.2 0.36 17 2.9311 17.18 Ave 10.84 28 0.0087 0.30 18 23.1 0.36 18 2.8687 16.46 +/- 0.44 5 0.0010 0.10 2 1.3 0.01 1 0.0896 0.56 Min 9.91 18 0.0072 0.21 14 21.0 0.33 16 2.7083 15.11 Max 11.42 39 0.0111 0.52 24 25.4 0.36 20 2.9992 17.34 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 140 12 0 0 2 141 11 0 0 3 134 16 0 2 (GLU 125, GLU 425) 4 138 13 1 0 5 135 15 2 0 6 140 11 1 0 7 137 15 0 0 8 134 14 2 2 (ASP 37, ASP 337) 9 136 16 0 0 10 136 16 0 0 11 136 14 2 0 12 137 15 0 0 13 138 13 1 0 14 137 15 0 0 15 135 17 0 0 16 140 10 2 0 17 138 12 2 0 18 138 10 2 2 (SER 36, SER 336) 19 137 14 1 0 20 140 12 0 0 all 90.4% 8.9% 0.5% 0.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 1476 s Total computation time: 23971 s