___________________________________________________________________ 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. ------------------------------------------------------------ Peak list : fc12no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 26 0.002 -0.003 0.029 0.015 0 0.030 2 222 0.000 0.000 0.012 0.005 0 0.030 3 222 0.000 -3.364 41.526 11.815 18 0.300 Atom Residue Shift Median Deviation Peaks CD1 TYR 52 132.565 91.104 41.461 9 CE1 TYR 52 118.070 76.544 41.526 9 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 8329 3 -41.526 CE1 TYR 52 8330 3 -41.526 CE1 TYR 52 8331 3 -41.526 CE1 TYR 52 8332 3 -41.526 CE1 TYR 52 8333 3 -41.526 CE1 TYR 52 8334 3 -41.526 CE1 TYR 52 8335 3 -41.526 CE1 TYR 52 8336 3 -41.526 CE1 TYR 52 8337 3 -41.526 CE1 TYR 52 8338 3 -41.461 CD1 TYR 52 8339 3 -41.461 CD1 TYR 52 8340 3 -41.461 CD1 TYR 52 8341 3 -41.461 CD1 TYR 52 8342 3 -41.461 CD1 TYR 52 8343 3 -41.461 CD1 TYR 52 8344 3 -41.461 CD1 TYR 52 8345 3 -41.461 CD1 TYR 52 8346 3 -41.461 CD1 TYR 52 18 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 14 s, f = 88.7559. Structure minimized in 15 s, f = 113.053. Structure minimized in 15 s, f = 106.287. Structure minimized in 15 s, f = 87.5828. Structure minimized in 15 s, f = 73.5552. Structure minimized in 14 s, f = 103.402. Structure minimized in 15 s, f = 85.8374. Structure minimized in 14 s, f = 124.212. Structure minimized in 15 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 15 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 15 s, f = 181.239. Structure minimized in 14 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 15 s, f = 122.580. Structure minimized in 15 s, f = 369.815. Structure minimized in 16 s, f = 133.669. Structure minimized in 13 s, f = 170.662. Structure minimized in 15 s, f = 85.0518. Structure minimized in 14 s, f = 106.025. Structure minimized in 14 s, f = 128.451. Structure minimized in 14 s, f = 131.453. Structure minimized in 15 s, f = 202.437. Structure minimized in 14 s, f = 93.2080. Structure minimized in 14 s, f = 118.103. Structure minimized in 14 s, f = 121.087. Structure minimized in 15 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 14 s, f = 103.326. Structure minimized in 15 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 15 s, f = 72.8885. Structure minimized in 14 s, f = 117.832. Structure minimized in 14 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 14 s, f = 129.420. Structure minimized in 14 s, f = 103.894. Structure minimized in 14 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 13 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 14 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 370 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4498 upper limits added, 35/41 at lower/upper bound, average 4.01 A. 129 duplicate distance constraints deleted. 1555 of 4369 distance constraints, 6422 of 14690 assignments selected. 1555 constraints: 3 unchanged, 1552 combined, 0 deleted. 4369 of 4369 distance constraints, 21093 of 21093 assignments selected. 1094 distance constraints deleted. 18753 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle1.upl" written, 6550 upper limits, 37506 assignments. Distance bounds: -2.99 A: 336 5.1% 3.00-3.99 A: 3998 61.0% 4.00-4.99 A: 1988 30.4% 5.00-5.99 A: 224 3.4% 6.00- A: 0 0.0% All: 6550 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, 6550 upper limits, 37506 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 333 s, f = 930.093. Structure annealed in 345 s, f = 1808.96. Structure annealed in 344 s, f = 1903.06. Structure annealed in 342 s, f = 816.345. Structure annealed in 329 s, f = 835.675. Structure annealed in 329 s, f = 1088.05. Structure annealed in 330 s, f = 669.306. Structure annealed in 345 s, f = 1999.67. Structure annealed in 335 s, f = 861.823. Structure annealed in 333 s, f = 859.720. Structure annealed in 331 s, f = 797.644. Structure annealed in 336 s, f = 966.584. Structure annealed in 336 s, f = 830.842. Structure annealed in 328 s, f = 856.516. Structure annealed in 347 s, f = 2006.74. Structure annealed in 327 s, f = 640.437. Structure annealed in 344 s, f = 1851.66. Structure annealed in 335 s, f = 739.903. Structure annealed in 340 s, f = 826.027. Structure annealed in 328 s, f = 823.443. Structure annealed in 347 s, f = 1916.01. Structure annealed in 346 s, f = 2358.39. Structure annealed in 330 s, f = 888.470. Structure annealed in 343 s, f = 921.989. Structure annealed in 352 s, f = 2417.02. Structure annealed in 347 s, f = 2039.49. Structure annealed in 330 s, f = 933.094. Structure annealed in 334 s, f = 862.368. Structure annealed in 329 s, f = 805.054. Structure annealed in 346 s, f = 2327.27. Structure annealed in 338 s, f = 1467.91. Structure annealed in 330 s, f = 839.988. Structure annealed in 347 s, f = 2037.22. Structure annealed in 336 s, f = 1387.68. Structure annealed in 335 s, f = 884.739. Structure annealed in 345 s, f = 1762.64. Structure annealed in 329 s, f = 775.205. Structure annealed in 342 s, f = 2353.51. Structure annealed in 344 s, f = 2245.10. Structure annealed in 341 s, f = 900.493. Structure annealed in 347 s, f = 2460.98. Structure annealed in 349 s, f = 1840.67. Structure annealed in 344 s, f = 1579.72. Structure annealed in 345 s, f = 1899.34. Structure annealed in 351 s, f = 1698.67. Structure annealed in 330 s, f = 871.077. Structure annealed in 336 s, f = 909.914. Structure annealed in 341 s, f = 1697.56. Structure annealed in 345 s, f = 2291.25. Structure annealed in 339 s, f = 1389.09. Structure annealed in 332 s, f = 799.994. Structure annealed in 338 s, f = 1521.34. Structure annealed in 345 s, f = 2109.59. Structure annealed in 335 s, f = 926.447. Structure annealed in 346 s, f = 2383.65. Structure annealed in 334 s, f = 873.372. Structure annealed in 344 s, f = 2146.90. Structure annealed in 344 s, f = 2290.18. Structure annealed in 338 s, f = 1232.84. Structure annealed in 347 s, f = 2005.09. Structure annealed in 345 s, f = 1632.50. Structure annealed in 349 s, f = 2011.06. Structure annealed in 347 s, f = 1795.57. Structure annealed in 342 s, f = 2333.76. Structure annealed in 352 s, f = 1933.40. Structure annealed in 332 s, f = 1214.63. Structure annealed in 335 s, f = 1720.81. Structure annealed in 334 s, f = 849.567. Structure annealed in 331 s, f = 973.103. Structure annealed in 346 s, f = 2487.67. Structure annealed in 346 s, f = 1808.13. Structure annealed in 348 s, f = 2199.61. Structure annealed in 334 s, f = 931.480. Structure annealed in 335 s, f = 1451.12. Structure annealed in 345 s, f = 1888.36. Structure annealed in 348 s, f = 2187.69. Structure annealed in 334 s, f = 814.037. Structure annealed in 350 s, f = 2006.85. Structure annealed in 341 s, f = 1737.80. Structure annealed in 335 s, f = 919.721. Structure annealed in 334 s, f = 959.444. Structure annealed in 348 s, f = 2233.14. Structure annealed in 345 s, f = 2036.25. Structure annealed in 334 s, f = 792.310. Structure annealed in 329 s, f = 830.189. Structure annealed in 331 s, f = 832.484. Structure annealed in 334 s, f = 802.091. Structure annealed in 348 s, f = 2056.01. Structure annealed in 335 s, f = 1002.85. Structure annealed in 347 s, f = 2092.45. Structure annealed in 347 s, f = 2550.18. Structure annealed in 330 s, f = 473.242. Structure annealed in 334 s, f = 915.464. Structure annealed in 350 s, f = 2227.58. Structure annealed in 332 s, f = 748.117. Structure annealed in 348 s, f = 2311.19. Structure annealed in 341 s, f = 949.384. Structure annealed in 323 s, f = 787.475. Structure annealed in 333 s, f = 2745.70. Structure annealed in 333 s, f = 2331.94. 100 structures finished in 8537 s (85 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 473.24 12 0.0634 2.03 344 210.2 0.75 80 7.0802 41.00 2 640.44 15 0.0695 2.38 539 293.8 0.95 11811.4919 55.41 3 669.31 18 0.0740 5.77 493 272.5 0.98 96 9.6956 47.76 4 739.90 20 0.0742 3.92 660 349.8 1.01 12310.8363 54.49 5 748.12 19 0.0713 2.42 700 369.5 1.44 11813.6404 50.73 6 775.21 19 0.0733 3.92 666 352.9 1.04 11213.7141 77.55 7 787.48 22 0.0764 4.76 654 349.3 1.01 12311.8726 43.33 8 792.31 30 0.0774 4.75 648 351.0 0.99 11810.7888 33.91 9 797.64 26 0.0770 2.36 708 373.7 0.95 10410.1289 42.79 10 799.99 26 0.0771 4.79 659 354.9 1.00 12311.7432 48.37 11 802.09 30 0.0789 5.01 662 350.0 1.05 11810.6048 40.20 12 805.05 25 0.0771 4.53 709 371.4 1.07 12611.3142 42.02 13 814.04 33 0.0813 4.52 603 322.6 1.04 104 9.5175 35.60 14 816.34 30 0.0785 2.65 691 358.6 0.83 12813.3237 85.97 15 823.32 22 0.0759 4.39 694 359.9 1.00 13214.5979 69.30 16 826.03 27 0.0759 3.09 679 360.6 1.00 12116.0261 79.57 17 830.19 28 0.0792 4.62 651 346.3 0.87 12012.5307 92.26 18 832.48 26 0.0794 5.22 705 366.1 1.00 11811.1351 39.35 19 833.09 30 0.0812 5.58 659 345.4 1.17 107 9.8932 42.87 20 835.68 28 0.0787 4.52 718 375.2 1.01 11811.9917 55.89 Ave 772.10 24 0.0760 4.06 642 341.7 1.01 11511.5963 53.92 +/- 85.71 6 0.0041 1.13 88 39.2 0.13 12 1.9660 17.08 Min 473.24 12 0.0634 2.03 344 210.2 0.75 80 7.0802 33.91 Max 835.68 33 0.0813 5.77 718 375.2 1.44 13216.0261 92.26 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: 9123 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle1.upl" read, 6550 upper limits, 37506 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4442 upper limits added, 35/44 at lower/upper bound, average 4.00 A. 856 duplicate distance constraints deleted. 1335 of 3586 distance constraints, 1870 of 5240 assignments selected. 1335 constraints: 3 unchanged, 1332 combined, 0 deleted. 3586 of 3586 distance constraints, 7105 of 7105 assignments selected. 827 distance constraints deleted. 5917 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5518 upper limits, 11834 assignments. Distance bounds: -2.99 A: 324 5.9% 3.00-3.99 A: 3326 60.3% 4.00-4.99 A: 1656 30.0% 5.00-5.99 A: 206 3.7% 6.00- A: 0 0.0% All: 5518 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, 5518 upper limits, 11834 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 118 s, f = 237.533. Structure annealed in 116 s, f = 231.406. Structure annealed in 124 s, f = 282.557. Structure annealed in 124 s, f = 250.997. Structure annealed in 118 s, f = 246.946. Structure annealed in 116 s, f = 277.522. Structure annealed in 114 s, f = 238.772. Structure annealed in 124 s, f = 249.002. Structure annealed in 123 s, f = 266.830. Structure annealed in 118 s, f = 238.704. Structure annealed in 119 s, f = 289.331. Structure annealed in 119 s, f = 281.721. Structure annealed in 114 s, f = 278.413. Structure annealed in 116 s, f = 391.127. Structure annealed in 117 s, f = 308.142. Structure annealed in 120 s, f = 297.783. Structure annealed in 123 s, f = 362.168. Structure annealed in 126 s, f = 248.684. Structure annealed in 117 s, f = 258.333. Structure annealed in 121 s, f = 307.393. Structure annealed in 118 s, f = 259.421. Structure annealed in 119 s, f = 262.739. Structure annealed in 123 s, f = 274.461. Structure annealed in 122 s, f = 251.357. Structure annealed in 119 s, f = 292.642. Structure annealed in 116 s, f = 239.033. Structure annealed in 117 s, f = 279.961. Structure annealed in 117 s, f = 248.837. Structure annealed in 126 s, f = 450.894. Structure annealed in 116 s, f = 264.386. Structure annealed in 119 s, f = 297.903. Structure annealed in 121 s, f = 247.697. Structure annealed in 125 s, f = 256.578. Structure annealed in 125 s, f = 263.204. Structure annealed in 119 s, f = 282.961. Structure annealed in 122 s, f = 294.259. Structure annealed in 125 s, f = 385.577. Structure annealed in 119 s, f = 235.059. Structure annealed in 119 s, f = 251.362. Structure annealed in 119 s, f = 272.105. Structure annealed in 120 s, f = 354.652. Structure annealed in 121 s, f = 264.258. Structure annealed in 121 s, f = 279.145. Structure annealed in 118 s, f = 263.499. Structure annealed in 116 s, f = 268.852. Structure annealed in 119 s, f = 259.804. Structure annealed in 120 s, f = 269.236. Structure annealed in 118 s, f = 238.227. Structure annealed in 119 s, f = 272.547. Structure annealed in 115 s, f = 243.128. Structure annealed in 116 s, f = 302.141. Structure annealed in 120 s, f = 275.459. Structure annealed in 126 s, f = 256.494. Structure annealed in 117 s, f = 281.667. Structure annealed in 114 s, f = 261.874. Structure annealed in 122 s, f = 266.726. Structure annealed in 125 s, f = 283.713. Structure annealed in 125 s, f = 265.184. Structure annealed in 119 s, f = 272.218. Structure annealed in 127 s, f = 275.380. Structure annealed in 124 s, f = 238.606. Structure annealed in 118 s, f = 312.015. Structure annealed in 122 s, f = 284.413. Structure annealed in 117 s, f = 250.467. Structure annealed in 123 s, f = 276.065. Structure annealed in 123 s, f = 317.342. Structure annealed in 121 s, f = 275.493. Structure annealed in 114 s, f = 289.070. Structure annealed in 117 s, f = 261.974. Structure annealed in 121 s, f = 270.503. Structure annealed in 124 s, f = 247.074. Structure annealed in 119 s, f = 254.881. Structure annealed in 117 s, f = 263.477. Structure annealed in 125 s, f = 239.777. Structure annealed in 120 s, f = 271.770. Structure annealed in 117 s, f = 278.648. Structure annealed in 118 s, f = 247.083. Structure annealed in 121 s, f = 288.129. Structure annealed in 120 s, f = 293.960. Structure annealed in 118 s, f = 267.445. Structure annealed in 122 s, f = 275.880. Structure annealed in 125 s, f = 240.473. Structure annealed in 119 s, f = 245.579. Structure annealed in 120 s, f = 308.897. Structure annealed in 114 s, f = 269.323. Structure annealed in 122 s, f = 288.230. Structure annealed in 120 s, f = 311.734. Structure annealed in 117 s, f = 266.978. Structure annealed in 115 s, f = 233.942. Structure annealed in 116 s, f = 249.310. Structure annealed in 115 s, f = 289.515. Structure annealed in 119 s, f = 260.929. Structure annealed in 115 s, f = 260.086. Structure annealed in 116 s, f = 252.039. Structure annealed in 116 s, f = 245.896. Structure annealed in 118 s, f = 256.377. Structure annealed in 117 s, f = 301.509. Structure annealed in 124 s, f = 246.587. Structure annealed in 115 s, f = 259.930. Structure annealed in 117 s, f = 269.520. 100 structures finished in 3011 s (30 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 231.41 34 0.0763 2.10 155 114.3 0.56 67 6.2691 32.04 2 233.94 33 0.0786 2.11 137 106.9 0.54 51 5.2471 23.11 3 235.06 39 0.0775 2.05 156 109.6 0.62 66 5.9587 28.98 4 237.53 37 0.0777 2.05 164 115.1 0.58 62 5.6880 29.38 5 238.23 42 0.0800 2.20 125 99.4 0.49 60 5.2301 30.13 6 238.60 41 0.0784 1.95 154 107.4 0.46 56 6.1186 32.44 7 238.70 39 0.0777 1.90 160 117.9 0.74 59 6.3288 43.67 8 238.77 39 0.0783 2.18 155 108.8 0.54 63 5.7962 30.60 9 239.03 49 0.0788 1.96 152 107.7 0.50 47 5.0914 26.67 10 239.78 36 0.0783 2.15 162 113.5 0.60 66 5.6451 35.37 11 240.47 37 0.0786 1.97 156 114.9 0.56 54 5.7529 34.30 12 243.13 45 0.0793 2.13 165 112.9 0.62 52 5.3234 35.52 13 245.58 47 0.0799 2.08 152 109.1 0.56 54 5.5536 35.17 14 245.90 45 0.0786 2.06 184 124.9 0.57 59 5.8832 31.16 15 246.59 46 0.0804 2.09 149 111.7 0.58 55 5.9139 31.90 16 246.95 39 0.0811 2.15 138 105.4 0.49 52 5.3804 34.75 17 247.07 40 0.0802 2.16 156 115.8 0.51 59 5.6285 28.17 18 247.08 41 0.0801 2.17 156 112.8 0.55 70 6.0753 29.46 19 247.70 40 0.0793 1.97 165 119.4 0.51 62 6.1144 39.16 20 248.68 39 0.0796 1.87 171 118.1 0.64 54 5.7904 37.80 Ave 241.51 40 0.0789 2.07 156 112.3 0.56 58 5.7394 32.49 +/- 5.04 4 0.0011 0.09 12 5.6 0.06 6 0.3473 4.55 Min 231.41 33 0.0763 1.87 125 99.4 0.46 47 5.0914 23.11 Max 248.68 49 0.0811 2.20 184 124.9 0.74 70 6.3288 43.67 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: 3184 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle2.upl" read, 5518 upper limits, 11834 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4329 upper limits added, 35/38 at lower/upper bound, average 4.00 A. 1029 duplicate distance constraints deleted. 770 distance constraints deleted. 3308 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5056 upper limits, 6612 assignments. Distance bounds: -2.99 A: 258 5.1% 3.00-3.99 A: 2114 41.8% 4.00-4.99 A: 2150 42.5% 5.00-5.99 A: 526 10.4% 6.00- A: 0 0.0% All: 5056 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, 5056 upper limits, 6612 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 = 1659.04. Structure annealed in 90 s, f = 1514.55. Structure annealed in 91 s, f = 2008.61. Structure annealed in 94 s, f = 1615.78. Structure annealed in 89 s, f = 1547.62. Structure annealed in 88 s, f = 1639.03. Structure annealed in 88 s, f = 1589.73. Structure annealed in 90 s, f = 1543.61. Structure annealed in 95 s, f = 1697.82. Structure annealed in 87 s, f = 1563.53. Structure annealed in 90 s, f = 1559.37. Structure annealed in 88 s, f = 1602.82. Structure annealed in 86 s, f = 1358.61. Structure annealed in 88 s, f = 1634.19. Structure annealed in 87 s, f = 1550.95. Structure annealed in 88 s, f = 1361.06. Structure annealed in 88 s, f = 1366.67. Structure annealed in 94 s, f = 1660.60. Structure annealed in 88 s, f = 1591.75. Structure annealed in 87 s, f = 1371.35. Structure annealed in 87 s, f = 1388.39. Structure annealed in 90 s, f = 1582.69. Structure annealed in 89 s, f = 1643.08. Structure annealed in 95 s, f = 1539.89. Structure annealed in 95 s, f = 1555.48. Structure annealed in 88 s, f = 1383.98. Structure annealed in 91 s, f = 1690.68. Structure annealed in 90 s, f = 1430.25. Structure annealed in 89 s, f = 1581.88. Structure annealed in 89 s, f = 1416.72. Structure annealed in 99 s, f = 1851.87. Structure annealed in 93 s, f = 1523.39. Structure annealed in 89 s, f = 1690.14. Structure annealed in 91 s, f = 1964.69. Structure annealed in 87 s, f = 1428.44. Structure annealed in 91 s, f = 1543.31. Structure annealed in 89 s, f = 1670.31. Structure annealed in 88 s, f = 1337.27. Structure annealed in 87 s, f = 1414.97. Structure annealed in 87 s, f = 1561.32. Structure annealed in 87 s, f = 1356.68. Structure annealed in 91 s, f = 1871.56. Structure annealed in 89 s, f = 1625.75. Structure annealed in 87 s, f = 1660.11. Structure annealed in 87 s, f = 1353.49. Structure annealed in 91 s, f = 1579.85. Structure annealed in 90 s, f = 1352.28. Structure annealed in 89 s, f = 1638.72. Structure annealed in 90 s, f = 1361.80. Structure annealed in 94 s, f = 1346.06. Structure annealed in 95 s, f = 1404.80. Structure annealed in 92 s, f = 1481.59. Structure annealed in 88 s, f = 1364.07. Structure annealed in 94 s, f = 1719.59. Structure annealed in 88 s, f = 1701.02. Structure annealed in 88 s, f = 1367.26. Structure annealed in 89 s, f = 1899.97. Structure annealed in 88 s, f = 1398.17. Structure annealed in 87 s, f = 1549.32. Structure annealed in 88 s, f = 1389.66. Structure annealed in 90 s, f = 1961.37. Structure annealed in 95 s, f = 1617.61. Structure annealed in 89 s, f = 1618.42. Structure annealed in 89 s, f = 1541.43. Structure annealed in 88 s, f = 1366.74. Structure annealed in 92 s, f = 1364.81. Structure annealed in 95 s, f = 1594.68. Structure annealed in 89 s, f = 1589.92. Structure annealed in 86 s, f = 1578.58. Structure annealed in 87 s, f = 1459.01. Structure annealed in 87 s, f = 1553.70. Structure annealed in 88 s, f = 1444.24. Structure annealed in 97 s, f = 1889.93. Structure annealed in 87 s, f = 1445.62. Structure annealed in 88 s, f = 1370.82. Structure annealed in 90 s, f = 1677.77. Structure annealed in 91 s, f = 1540.46. Structure annealed in 89 s, f = 1559.68. Structure annealed in 89 s, f = 1370.45. Structure annealed in 87 s, f = 1596.12. Structure annealed in 89 s, f = 1549.86. Structure annealed in 96 s, f = 1942.63. Structure annealed in 88 s, f = 1611.38. Structure annealed in 89 s, f = 1574.08. Structure annealed in 96 s, f = 1909.40. Structure annealed in 88 s, f = 1473.15. Structure annealed in 94 s, f = 1668.43. Structure annealed in 89 s, f = 1376.97. Structure annealed in 89 s, f = 1503.30. Structure annealed in 88 s, f = 1683.88. Structure annealed in 89 s, f = 1921.61. Structure annealed in 86 s, f = 1472.37. Structure annealed in 89 s, f = 1376.23. Structure annealed in 86 s, f = 1510.11. Structure annealed in 88 s, f = 1393.22. Structure annealed in 88 s, f = 1495.82. Structure annealed in 89 s, f = 1517.65. Structure annealed in 89 s, f = 1431.63. Structure annealed in 88 s, f = 1411.26. Structure annealed in 88 s, f = 1368.60. 100 structures finished in 2262 s (22 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1337.27 407 0.2469 7.67 862 443.9 1.27 9110.5176 64.82 2 1346.06 412 0.2480 7.52 828 433.2 1.28 9510.5105 68.29 3 1352.28 419 0.2474 7.51 841 445.1 1.26 10011.2196 69.52 4 1353.49 424 0.2490 7.50 869 456.4 1.24 96 8.9983 40.23 5 1356.68 414 0.2473 7.53 849 442.3 1.36 9411.4949 67.41 6 1358.61 424 0.2469 7.69 853 452.0 1.28 9611.5960 65.52 7 1361.05 420 0.2489 7.79 858 451.8 1.30 8710.0895 47.43 8 1361.80 410 0.2499 7.36 881 459.0 1.27 93 9.3233 39.75 9 1364.07 429 0.2474 7.38 885 466.7 1.52 105 8.5031 33.66 10 1364.81 406 0.2487 7.55 851 445.1 1.35 9111.3876 67.52 11 1366.67 414 0.2484 7.44 856 447.4 1.34 8911.7251 70.56 12 1366.74 403 0.2460 6.22 881 463.3 1.32 11811.0863 45.86 13 1367.26 426 0.2514 7.42 816 438.4 1.24 92 9.2877 36.57 14 1368.60 424 0.2493 7.51 893 462.7 1.33 95 9.3688 36.69 15 1370.45 433 0.2519 7.41 865 454.5 1.44 92 8.3148 34.08 16 1370.82 404 0.2453 6.11 884 465.6 1.50 10112.5271 46.03 17 1371.35 431 0.2515 7.50 886 455.0 1.33 105 9.0150 38.72 18 1376.23 419 0.2477 7.47 873 464.1 1.37 9711.3647 64.35 19 1376.98 422 0.2494 7.62 826 449.9 1.34 8411.4574 69.93 20 1383.98 418 0.2506 7.48 843 459.2 1.45 92 8.7215 37.45 Ave 1363.76 418 0.2486 7.38 860 452.8 1.34 9610.3255 52.22 +/- 10.69 9 0.0018 0.42 21 9.3 0.08 7 1.2489 14.35 Min 1337.27 403 0.2453 6.11 816 433.2 1.24 84 8.3148 33.66 Max 1383.98 433 0.2519 7.79 893 466.7 1.52 11812.5271 70.56 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: 2383 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle3.upl" read, 5056 upper limits, 6612 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4299 upper limits added, 33/198 at lower/upper bound, average 4.11 A. 992 duplicate distance constraints deleted. 777 distance constraints deleted. 3435 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle4.upl" written, 5056 upper limits, 6866 assignments. Distance bounds: -2.99 A: 202 4.0% 3.00-3.99 A: 1748 34.6% 4.00-4.99 A: 2112 41.8% 5.00-5.99 A: 992 19.6% 6.00- A: 0 0.0% All: 5056 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, 5056 upper limits, 6866 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 89 s, f = 640.283. Structure annealed in 93 s, f = 607.826. Structure annealed in 95 s, f = 598.521. Structure annealed in 94 s, f = 639.083. Structure annealed in 88 s, f = 629.309. Structure annealed in 87 s, f = 617.431. Structure annealed in 88 s, f = 627.785. Structure annealed in 92 s, f = 613.057. Structure annealed in 92 s, f = 630.965. Structure annealed in 92 s, f = 619.676. Structure annealed in 94 s, f = 617.099. Structure annealed in 89 s, f = 623.228. Structure annealed in 94 s, f = 607.376. Structure annealed in 95 s, f = 631.278. Structure annealed in 92 s, f = 635.850. Structure annealed in 93 s, f = 622.290. Structure annealed in 92 s, f = 601.869. Structure annealed in 94 s, f = 608.153. Structure annealed in 93 s, f = 623.058. Structure annealed in 93 s, f = 611.579. Structure annealed in 92 s, f = 636.338. Structure annealed in 93 s, f = 620.637. Structure annealed in 87 s, f = 617.581. Structure annealed in 87 s, f = 610.391. Structure annealed in 88 s, f = 652.357. Structure annealed in 93 s, f = 626.594. Structure annealed in 94 s, f = 608.653. Structure annealed in 87 s, f = 635.980. Structure annealed in 87 s, f = 613.316. Structure annealed in 88 s, f = 610.737. Structure annealed in 91 s, f = 641.995. Structure annealed in 92 s, f = 624.740. Structure annealed in 94 s, f = 622.223. Structure annealed in 94 s, f = 629.658. Structure annealed in 94 s, f = 614.994. Structure annealed in 91 s, f = 603.207. Structure annealed in 87 s, f = 648.352. Structure annealed in 92 s, f = 618.894. Structure annealed in 88 s, f = 626.525. Structure annealed in 93 s, f = 615.711. Structure annealed in 92 s, f = 619.365. Structure annealed in 87 s, f = 632.652. Structure annealed in 91 s, f = 594.219. Structure annealed in 87 s, f = 640.307. Structure annealed in 93 s, f = 631.556. Structure annealed in 88 s, f = 629.326. Structure annealed in 91 s, f = 620.911. Structure annealed in 88 s, f = 607.504. Structure annealed in 86 s, f = 598.292. Structure annealed in 92 s, f = 624.745. Structure annealed in 91 s, f = 618.782. Structure annealed in 87 s, f = 624.131. Structure annealed in 92 s, f = 625.690. Structure annealed in 96 s, f = 630.961. Structure annealed in 93 s, f = 602.874. Structure annealed in 96 s, f = 1044.92. Structure annealed in 85 s, f = 619.437. Structure annealed in 86 s, f = 619.061. Structure annealed in 89 s, f = 628.725. Structure annealed in 91 s, f = 626.654. Structure annealed in 88 s, f = 628.581. Structure annealed in 91 s, f = 620.018. Structure annealed in 92 s, f = 629.542. Structure annealed in 94 s, f = 635.748. Structure annealed in 90 s, f = 620.501. Structure annealed in 93 s, f = 641.006. Structure annealed in 93 s, f = 643.660. Structure annealed in 92 s, f = 630.995. Structure annealed in 93 s, f = 637.917. Structure annealed in 92 s, f = 637.221. Structure annealed in 91 s, f = 601.117. Structure annealed in 88 s, f = 631.439. Structure annealed in 96 s, f = 620.524. Structure annealed in 92 s, f = 623.659. Structure annealed in 93 s, f = 612.515. Structure annealed in 91 s, f = 608.139. Structure annealed in 87 s, f = 606.452. Structure annealed in 93 s, f = 609.245. Structure annealed in 93 s, f = 624.845. Structure annealed in 92 s, f = 625.783. Structure annealed in 84 s, f = 601.814. Structure annealed in 92 s, f = 601.761. Structure annealed in 93 s, f = 626.355. Structure annealed in 85 s, f = 633.301. Structure annealed in 86 s, f = 617.460. Structure annealed in 91 s, f = 611.004. Structure annealed in 88 s, f = 600.058. Structure annealed in 94 s, f = 611.239. Structure annealed in 87 s, f = 635.058. Structure annealed in 90 s, f = 640.584. Structure annealed in 87 s, f = 619.501. Structure annealed in 91 s, f = 615.327. Structure annealed in 92 s, f = 659.876. Structure annealed in 91 s, f = 619.875. Structure annealed in 84 s, f = 668.818. Structure annealed in 94 s, f = 643.155. Structure annealed in 86 s, f = 637.871. Structure annealed in 86 s, f = 616.011. Structure annealed in 90 s, f = 635.966. Structure annealed in 89 s, f = 621.070. 100 structures finished in 2300 s (23 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 594.22 297 0.1517 6.21 496 270.2 1.11 97 9.2593 60.39 2 598.29 286 0.1531 6.08 513 283.4 1.31 98 7.3839 28.73 3 598.52 297 0.1508 5.86 503 288.1 1.41 88 7.9260 38.60 4 600.06 308 0.1525 6.05 516 285.4 1.33 100 7.5426 30.01 5 601.12 286 0.1520 6.02 526 293.1 1.24 94 7.6470 27.95 6 601.76 297 0.1501 5.86 534 295.3 1.31 84 8.1148 37.41 7 601.81 283 0.1524 6.36 509 284.4 1.23 88 7.7564 34.09 8 601.87 304 0.1526 6.00 537 291.3 1.23 97 7.7714 34.64 9 602.87 296 0.1511 5.82 527 292.1 1.33 91 7.8774 42.19 10 603.21 305 0.1510 5.83 526 291.8 1.31 91 7.8738 35.43 11 606.45 288 0.1526 5.83 523 286.1 1.42 91 7.7886 37.79 12 607.38 290 0.1504 5.85 549 294.4 1.35 85 8.1590 40.57 13 607.50 301 0.1523 5.92 520 286.7 1.40 89 8.1626 51.39 14 607.83 291 0.1526 6.13 496 279.3 1.33 90 8.2589 46.36 15 608.14 310 0.1531 6.03 535 292.4 1.27 92 7.4154 28.51 16 608.15 308 0.1546 6.06 529 288.6 1.29 95 7.4199 28.67 17 608.66 294 0.1547 6.19 499 279.9 1.22 80 8.0769 45.14 18 609.25 303 0.1515 5.94 521 288.2 1.42 81 8.3613 43.12 19 610.39 291 0.1533 6.12 497 280.2 1.29 84 8.1000 43.77 20 610.74 305 0.1539 6.22 508 279.5 1.11 92 8.4216 57.35 Ave 604.41 297 0.1523 6.02 518 286.5 1.30 90 7.9658 39.60 +/- 4.52 8 0.0012 0.15 15 6.2 0.09 5 0.4244 9.14 Min 594.22 283 0.1501 5.82 496 270.2 1.11 80 7.3839 27.95 Max 610.74 310 0.1547 6.36 549 295.3 1.42 100 9.2593 60.39 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: 2403 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle4.upl" read, 5056 upper limits, 6866 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4210 upper limits added, 33/188 at lower/upper bound, average 4.11 A. 1083 duplicate distance constraints deleted. 739 distance constraints deleted. 3003 symmetric dimer distance constraints added. 6 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4770 upper limits, 6000 assignments. Distance bounds: -2.99 A: 214 4.5% 3.00-3.99 A: 1612 33.8% 4.00-4.99 A: 1938 40.6% 5.00-5.99 A: 1006 21.1% 6.00- A: 0 0.0% All: 4770 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, 4770 upper limits, 6000 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 86 s, f = 366.923. Structure annealed in 86 s, f = 364.763. Structure annealed in 80 s, f = 371.503. Structure annealed in 81 s, f = 377.260. Structure annealed in 87 s, f = 380.811. Structure annealed in 88 s, f = 371.971. Structure annealed in 87 s, f = 375.716. Structure annealed in 87 s, f = 370.989. Structure annealed in 84 s, f = 363.929. Structure annealed in 88 s, f = 373.664. Structure annealed in 85 s, f = 352.088. Structure annealed in 87 s, f = 359.454. Structure annealed in 80 s, f = 356.021. Structure annealed in 87 s, f = 354.693. Structure annealed in 87 s, f = 382.358. Structure annealed in 86 s, f = 357.117. Structure annealed in 82 s, f = 350.468. Structure annealed in 86 s, f = 358.587. Structure annealed in 86 s, f = 383.622. Structure annealed in 78 s, f = 355.999. Structure annealed in 86 s, f = 361.390. Structure annealed in 88 s, f = 367.713. Structure annealed in 81 s, f = 355.377. Structure annealed in 81 s, f = 369.900. Structure annealed in 86 s, f = 368.104. Structure annealed in 85 s, f = 376.781. Structure annealed in 87 s, f = 348.581. Structure annealed in 85 s, f = 366.066. Structure annealed in 87 s, f = 384.499. Structure annealed in 87 s, f = 352.189. Structure annealed in 86 s, f = 376.281. Structure annealed in 80 s, f = 354.543. Structure annealed in 86 s, f = 358.437. Structure annealed in 87 s, f = 386.694. Structure annealed in 89 s, f = 371.081. Structure annealed in 86 s, f = 365.351. Structure annealed in 88 s, f = 379.778. Structure annealed in 87 s, f = 361.842. Structure annealed in 88 s, f = 375.001. Structure annealed in 87 s, f = 384.419. Structure annealed in 88 s, f = 384.905. Structure annealed in 83 s, f = 375.559. Structure annealed in 86 s, f = 358.870. Structure annealed in 88 s, f = 381.076. Structure annealed in 79 s, f = 365.374. Structure annealed in 80 s, f = 378.949. Structure annealed in 85 s, f = 358.614. Structure annealed in 86 s, f = 363.047. Structure annealed in 87 s, f = 362.682. Structure annealed in 88 s, f = 380.824. Structure annealed in 79 s, f = 355.839. Structure annealed in 86 s, f = 370.541. Structure annealed in 82 s, f = 373.230. Structure annealed in 82 s, f = 382.522. Structure annealed in 85 s, f = 359.918. Structure annealed in 87 s, f = 374.481. Structure annealed in 86 s, f = 349.642. Structure annealed in 86 s, f = 346.685. Structure annealed in 80 s, f = 345.583. Structure annealed in 86 s, f = 377.254. Structure annealed in 86 s, f = 368.575. Structure annealed in 88 s, f = 368.026. Structure annealed in 85 s, f = 364.599. Structure annealed in 86 s, f = 374.375. Structure annealed in 79 s, f = 350.705. Structure annealed in 87 s, f = 362.334. Structure annealed in 80 s, f = 357.108. Structure annealed in 85 s, f = 376.122. Structure annealed in 86 s, f = 381.554. Structure annealed in 90 s, f = 362.644. Structure annealed in 81 s, f = 369.004. Structure annealed in 86 s, f = 371.650. Structure annealed in 87 s, f = 380.111. Structure annealed in 80 s, f = 364.236. Structure annealed in 86 s, f = 367.036. Structure annealed in 82 s, f = 374.252. Structure annealed in 87 s, f = 373.899. Structure annealed in 85 s, f = 356.011. Structure annealed in 85 s, f = 365.416. Structure annealed in 85 s, f = 347.586. Structure annealed in 88 s, f = 373.502. Structure annealed in 90 s, f = 369.691. Structure annealed in 85 s, f = 359.561. Structure annealed in 83 s, f = 362.352. Structure annealed in 88 s, f = 376.358. Structure annealed in 87 s, f = 358.294. Structure annealed in 86 s, f = 353.140. Structure annealed in 86 s, f = 373.223. Structure annealed in 86 s, f = 383.244. Structure annealed in 86 s, f = 360.562. Structure annealed in 80 s, f = 370.860. Structure annealed in 87 s, f = 386.423. Structure annealed in 84 s, f = 373.894. Structure annealed in 80 s, f = 381.953. Structure annealed in 87 s, f = 384.175. Structure annealed in 86 s, f = 377.489. Structure annealed in 87 s, f = 356.336. Structure annealed in 88 s, f = 371.424. Structure annealed in 87 s, f = 388.867. Structure annealed in 86 s, f = 365.832. 100 structures finished in 2154 s (21 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 345.58 353 0.1219 4.69 356 196.7 1.05 75 7.4465 34.77 2 346.68 353 0.1216 4.89 330 197.9 0.98 79 7.7588 36.29 3 347.59 357 0.1216 4.89 350 197.9 1.03 90 7.6076 35.28 4 348.58 359 0.1207 4.76 360 202.6 0.95 86 8.3297 35.83 5 349.64 361 0.1215 4.86 346 201.3 1.00 96 7.8685 35.35 6 350.47 348 0.1211 4.76 356 203.8 1.02 86 7.8036 33.36 7 350.71 375 0.1228 4.63 365 196.3 1.09 86 7.4717 32.62 8 352.09 338 0.1222 4.98 354 202.5 0.96 86 8.2702 39.32 9 352.19 366 0.1221 4.89 336 195.9 1.14 80 7.9982 41.81 10 353.14 369 0.1214 4.84 350 201.4 0.96 87 8.0278 35.14 11 354.54 379 0.1229 4.92 339 198.1 1.16 92 8.0180 44.41 12 354.69 361 0.1229 4.90 366 198.5 1.01 87 7.7272 35.90 13 355.38 356 0.1211 4.71 360 205.4 0.98 86 8.1865 39.64 14 355.84 357 0.1213 4.78 373 208.5 0.96 89 8.4984 41.28 15 356.00 344 0.1219 4.87 353 201.1 1.09 82 8.2244 39.47 16 356.01 381 0.1236 4.94 333 199.5 1.03 83 7.8698 36.48 17 356.02 385 0.1222 4.68 377 205.6 1.12 83 7.9703 33.21 18 356.34 393 0.1236 4.74 346 196.8 0.99 91 8.2704 34.75 19 357.11 380 0.1219 5.20 350 200.8 1.32 82 8.2201 41.58 20 357.12 355 0.1218 4.92 344 201.6 1.07 83 8.2797 36.17 Ave 352.79 364 0.1220 4.84 352 200.6 1.05 85 7.9924 37.13 +/- 3.59 14 0.0008 0.13 12 3.4 0.09 5 0.2882 3.20 Min 345.58 338 0.1207 4.63 330 195.9 0.95 75 7.4465 32.62 Max 357.12 393 0.1236 5.20 377 208.5 1.32 96 8.4984 44.41 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: 2259 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle5.upl" read, 4770 upper limits, 6000 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 4123 upper limits added, 33/163 at lower/upper bound, average 4.10 A. 1139 duplicate distance constraints deleted. 716 distance constraints deleted. 2649 symmetric dimer distance constraints added. 24 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4512 upper limits, 5274 assignments. Distance bounds: -2.99 A: 214 4.7% 3.00-3.99 A: 1562 34.6% 4.00-4.99 A: 1804 40.0% 5.00-5.99 A: 932 20.7% 6.00- A: 0 0.0% All: 4512 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, 4512 upper limits, 5274 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 82 s, f = 231.209. Structure annealed in 81 s, f = 237.345. Structure annealed in 77 s, f = 240.516. Structure annealed in 82 s, f = 252.465. Structure annealed in 82 s, f = 236.893. Structure annealed in 77 s, f = 251.235. Structure annealed in 82 s, f = 226.767. Structure annealed in 82 s, f = 234.800. Structure annealed in 81 s, f = 245.246. Structure annealed in 82 s, f = 237.897. Structure annealed in 75 s, f = 214.395. Structure annealed in 75 s, f = 223.450. Structure annealed in 82 s, f = 235.820. Structure annealed in 77 s, f = 238.103. Structure annealed in 79 s, f = 219.118. Structure annealed in 75 s, f = 220.289. Structure annealed in 76 s, f = 242.552. Structure annealed in 75 s, f = 215.387. Structure annealed in 75 s, f = 247.470. Structure annealed in 75 s, f = 236.581. Structure annealed in 76 s, f = 241.397. Structure annealed in 81 s, f = 234.167. Structure annealed in 75 s, f = 226.834. Structure annealed in 82 s, f = 229.880. Structure annealed in 83 s, f = 231.014. Structure annealed in 83 s, f = 248.185. Structure annealed in 82 s, f = 231.953. Structure annealed in 81 s, f = 236.982. Structure annealed in 75 s, f = 241.425. Structure annealed in 78 s, f = 244.448. Structure annealed in 77 s, f = 239.141. Structure annealed in 77 s, f = 236.316. Structure annealed in 75 s, f = 249.075. Structure annealed in 75 s, f = 237.774. Structure annealed in 75 s, f = 252.930. Structure annealed in 79 s, f = 224.352. Structure annealed in 73 s, f = 216.321. Structure annealed in 76 s, f = 237.049. Structure annealed in 74 s, f = 247.427. Structure annealed in 73 s, f = 237.196. Structure annealed in 81 s, f = 233.833. Structure annealed in 76 s, f = 232.081. Structure annealed in 76 s, f = 237.012. Structure annealed in 73 s, f = 229.437. Structure annealed in 79 s, f = 238.741. Structure annealed in 77 s, f = 262.698. Structure annealed in 76 s, f = 223.619. Structure annealed in 78 s, f = 244.818. Structure annealed in 80 s, f = 242.257. Structure annealed in 83 s, f = 230.015. Structure annealed in 77 s, f = 237.380. Structure annealed in 76 s, f = 238.198. Structure annealed in 73 s, f = 224.776. Structure annealed in 75 s, f = 240.000. Structure annealed in 81 s, f = 248.403. Structure annealed in 75 s, f = 238.707. Structure annealed in 80 s, f = 242.168. Structure annealed in 79 s, f = 236.900. Structure annealed in 79 s, f = 253.353. Structure annealed in 77 s, f = 234.537. Structure annealed in 77 s, f = 244.027. Structure annealed in 81 s, f = 239.864. Structure annealed in 77 s, f = 237.929. Structure annealed in 74 s, f = 232.340. Structure annealed in 81 s, f = 233.210. Structure annealed in 81 s, f = 232.104. Structure annealed in 80 s, f = 231.498. Structure annealed in 76 s, f = 242.367. Structure annealed in 81 s, f = 230.293. Structure annealed in 82 s, f = 234.403. Structure annealed in 81 s, f = 225.600. Structure annealed in 83 s, f = 235.843. Structure annealed in 82 s, f = 251.005. Structure annealed in 76 s, f = 235.244. Structure annealed in 80 s, f = 234.152. Structure annealed in 74 s, f = 211.624. Structure annealed in 76 s, f = 228.653. Structure annealed in 80 s, f = 224.491. Structure annealed in 77 s, f = 246.222. Structure annealed in 81 s, f = 241.811. Structure annealed in 82 s, f = 241.623. Structure annealed in 84 s, f = 264.465. Structure annealed in 81 s, f = 242.635. Structure annealed in 82 s, f = 225.356. Structure annealed in 74 s, f = 223.640. Structure annealed in 81 s, f = 234.458. Structure annealed in 75 s, f = 231.494. Structure annealed in 74 s, f = 237.401. Structure annealed in 81 s, f = 237.416. Structure annealed in 81 s, f = 239.888. Structure annealed in 75 s, f = 234.040. Structure annealed in 77 s, f = 242.123. Structure annealed in 81 s, f = 233.687. Structure annealed in 81 s, f = 222.538. Structure annealed in 76 s, f = 244.151. Structure annealed in 80 s, f = 249.020. Structure annealed in 82 s, f = 226.193. Structure annealed in 76 s, f = 218.676. Structure annealed in 82 s, f = 264.551. Structure annealed in 81 s, f = 240.618. 100 structures finished in 1976 s (19 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 211.62 282 0.0994 3.68 249 149.9 0.68 84 7.2809 30.06 2 214.40 296 0.0992 3.85 259 147.4 0.69 89 7.3516 33.99 3 215.39 336 0.1002 3.71 231 144.5 0.75 90 7.7501 36.45 4 216.32 312 0.0989 4.11 257 151.9 0.70 93 7.7082 34.13 5 218.68 325 0.0988 3.80 257 151.5 0.73 79 7.6238 32.73 6 219.12 314 0.0999 3.79 246 147.4 0.85 86 7.6026 31.68 7 220.29 311 0.0994 3.82 264 150.5 0.79 85 7.2766 30.84 8 222.54 323 0.1009 3.82 262 151.2 0.77 86 7.6495 36.26 9 223.45 338 0.1037 3.77 241 141.8 0.73 79 7.4934 32.31 10 223.62 345 0.1013 4.19 249 151.7 0.75 87 7.2726 28.82 11 223.64 317 0.0986 3.77 242 150.9 0.89 85 8.1851 37.28 12 224.35 319 0.0997 3.77 262 150.9 0.84 93 7.7119 31.19 13 224.49 335 0.1000 3.73 259 153.5 0.87 86 7.5205 31.53 14 224.78 313 0.1015 3.80 249 150.2 0.79 86 7.8284 35.25 15 225.36 326 0.1020 3.76 258 154.2 0.70 89 7.5639 30.31 16 225.60 331 0.1011 3.79 261 151.9 0.87 84 7.7178 34.01 17 226.19 313 0.1002 3.76 251 151.3 0.83 91 8.0538 32.81 18 226.77 327 0.1002 3.75 254 153.0 0.83 81 7.7001 32.68 19 226.83 334 0.1027 3.84 251 150.0 0.79 80 7.3114 30.20 20 228.65 332 0.1022 3.88 254 152.5 0.90 89 7.6852 33.35 Ave 222.10 321 0.1005 3.82 253 150.3 0.79 86 7.6144 32.79 +/- 4.60 15 0.0013 0.12 8 2.9 0.07 4 0.2403 2.26 Min 211.62 282 0.0986 3.68 231 141.8 0.68 79 7.2726 28.82 Max 228.65 345 0.1037 4.19 264 154.2 0.90 93 8.1851 37.28 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: 2076 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% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "fc12no.peaks" read, 225 peaks, 26 assignments. 225 of 5312 peaks, 225 of 5312 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 4.92E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 5 2.2% 3.00-3.99 A: 107 47.6% 4.00-4.99 A: 89 39.6% 5.00-5.99 A: 23 10.2% 6.00- A: 0 0.0% All: 225 100.0% 5312 of 5312 peaks, 5312 of 5312 assignments selected. 24 of 5312 peaks, 24 of 5312 assignments selected. Assignment of 5288 peaks deleted. 5288 of 5312 peaks, 5288 of 5312 assignments selected. Distance constraint file "cycle6.upl" read, 4512 upper limits, 5274 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11313 upper limits, 11313 assignments. 1293 of 5312 peaks, 1409 of 6034 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1222 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5312 peaks, 4069 of 6034 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 3702 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5312 peaks, 304 of 6034 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 223 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 225 of 5312 peaks, 252 of 6034 assignments selected. Peak list "fc12no-cycle7.peaks" written, 225 peaks, 152 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 225 peaks, 21 assignments. 4076 upper limits added, 33/178 at lower/upper bound, average 4.10 A. 1133 duplicate distance constraints deleted. 470 ambiguous distance constraints replaced by 780 unambiguous ones. 984 distance constraints deleted. 2269 symmetric dimer distance constraints added. 70 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4468 upper limits, 4468 assignments. Distance bounds: -2.99 A: 192 4.3% 3.00-3.99 A: 1402 31.4% 4.00-4.99 A: 1744 39.0% 5.00-5.99 A: 1130 25.3% 6.00- A: 0 0.0% All: 4468 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, 4468 upper limits, 4468 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 71 s, f = 178.749. Structure annealed in 69 s, f = 177.976. Structure annealed in 72 s, f = 165.712. Structure annealed in 75 s, f = 168.997. Structure annealed in 77 s, f = 182.427. Structure annealed in 72 s, f = 167.779. Structure annealed in 72 s, f = 165.201. Structure annealed in 74 s, f = 172.770. Structure annealed in 70 s, f = 153.963. Structure annealed in 73 s, f = 255.463. Structure annealed in 76 s, f = 190.894. Structure annealed in 72 s, f = 155.316. Structure annealed in 70 s, f = 172.419. Structure annealed in 71 s, f = 173.716. Structure annealed in 71 s, f = 216.666. Structure annealed in 71 s, f = 164.143. Structure annealed in 72 s, f = 173.433. Structure annealed in 72 s, f = 176.164. Structure annealed in 76 s, f = 171.347. Structure annealed in 77 s, f = 199.015. Structure annealed in 77 s, f = 183.500. Structure annealed in 77 s, f = 163.026. Structure annealed in 71 s, f = 179.492. Structure annealed in 72 s, f = 185.604. Structure annealed in 71 s, f = 194.985. Structure annealed in 70 s, f = 169.583. Structure annealed in 76 s, f = 170.659. Structure annealed in 76 s, f = 165.955. Structure annealed in 70 s, f = 190.325. Structure annealed in 76 s, f = 226.491. Structure annealed in 77 s, f = 192.208. Structure annealed in 77 s, f = 165.667. Structure annealed in 73 s, f = 174.439. Structure annealed in 70 s, f = 280.155. Structure annealed in 70 s, f = 175.257. Structure annealed in 70 s, f = 179.810. Structure annealed in 73 s, f = 180.123. Structure annealed in 70 s, f = 170.064. Structure annealed in 70 s, f = 169.430. Structure annealed in 71 s, f = 179.125. Structure annealed in 70 s, f = 183.590. Structure annealed in 70 s, f = 186.396. Structure annealed in 71 s, f = 160.947. Structure annealed in 71 s, f = 173.953. Structure annealed in 76 s, f = 182.229. Structure annealed in 72 s, f = 191.342. Structure annealed in 71 s, f = 166.900. Structure annealed in 75 s, f = 181.762. Structure annealed in 71 s, f = 186.173. Structure annealed in 70 s, f = 174.528. Structure annealed in 69 s, f = 185.062. Structure annealed in 71 s, f = 188.746. Structure annealed in 72 s, f = 160.772. Structure annealed in 72 s, f = 183.359. Structure annealed in 75 s, f = 167.828. Structure annealed in 75 s, f = 191.188. Structure annealed in 70 s, f = 173.712. Structure annealed in 70 s, f = 168.407. Structure annealed in 70 s, f = 158.174. Structure annealed in 71 s, f = 157.724. Structure annealed in 71 s, f = 168.403. Structure annealed in 70 s, f = 176.626. Structure annealed in 72 s, f = 179.390. Structure annealed in 71 s, f = 173.559. Structure annealed in 70 s, f = 173.339. Structure annealed in 71 s, f = 176.079. Structure annealed in 70 s, f = 202.801. Structure annealed in 76 s, f = 181.715. Structure annealed in 69 s, f = 235.709. Structure annealed in 70 s, f = 189.425. Structure annealed in 75 s, f = 195.664. Structure annealed in 75 s, f = 173.974. Structure annealed in 70 s, f = 166.163. Structure annealed in 71 s, f = 183.374. Structure annealed in 72 s, f = 183.075. Structure annealed in 76 s, f = 168.978. Structure annealed in 70 s, f = 187.142. Structure annealed in 73 s, f = 192.640. Structure annealed in 72 s, f = 177.533. Structure annealed in 72 s, f = 173.694. Structure annealed in 70 s, f = 176.368. Structure annealed in 71 s, f = 186.624. Structure annealed in 77 s, f = 245.326. Structure annealed in 71 s, f = 178.056. Structure annealed in 69 s, f = 179.410. Structure annealed in 70 s, f = 164.759. Structure annealed in 70 s, f = 172.347. Structure annealed in 69 s, f = 181.053. Structure annealed in 69 s, f = 195.493. Structure annealed in 70 s, f = 170.503. Structure annealed in 70 s, f = 174.469. Structure annealed in 72 s, f = 204.470. Structure annealed in 72 s, f = 198.056. Structure annealed in 75 s, f = 169.293. Structure annealed in 72 s, f = 196.409. Structure annealed in 76 s, f = 183.936. Structure annealed in 71 s, f = 178.735. Structure annealed in 69 s, f = 158.097. Structure annealed in 68 s, f = 154.779. Structure annealed in 69 s, f = 175.026. 100 structures finished in 1836 s (18 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 153.96 227 0.0937 3.48 183 115.4 0.77 66 6.0220 26.39 2 154.78 247 0.0941 3.50 178 114.7 0.74 66 6.3271 26.61 3 155.32 228 0.0916 3.48 197 120.9 0.73 78 6.5283 27.14 4 157.72 224 0.0924 3.41 194 120.4 0.74 77 6.5019 27.37 5 158.10 236 0.0972 3.48 167 112.3 0.77 66 6.2231 25.73 6 158.17 253 0.0956 3.44 166 112.9 0.74 66 6.2387 26.47 7 160.77 246 0.0962 3.44 175 116.8 0.77 75 6.2733 26.31 8 160.95 261 0.0935 3.43 186 122.5 0.75 72 6.6521 34.21 9 163.03 281 0.0959 3.44 185 122.8 0.75 71 6.3694 27.02 10 164.14 260 0.0948 3.43 199 124.0 0.73 70 6.4797 27.12 11 164.76 252 0.0955 3.45 200 123.3 0.77 70 6.5425 27.99 12 165.20 229 0.0961 3.52 189 120.0 0.74 76 6.5485 27.14 13 165.67 273 0.0969 3.39 183 121.1 0.72 75 6.3886 27.35 14 165.71 252 0.0973 3.51 199 123.3 0.77 68 6.3076 28.14 15 165.96 269 0.0964 3.43 181 119.8 0.79 76 6.7301 26.96 16 166.16 244 0.0949 3.45 194 125.3 0.76 81 6.6891 27.18 17 166.90 264 0.0948 3.44 200 129.7 0.69 76 6.7126 27.58 18 167.78 273 0.0957 3.42 206 126.8 0.73 80 6.6870 30.00 19 167.83 266 0.0995 3.46 174 116.0 0.75 63 6.2396 26.01 20 168.40 254 0.0968 3.52 186 123.6 0.76 70 6.3945 27.13 Ave 162.57 252 0.0954 3.46 187 120.6 0.75 72 6.4428 27.49 +/- 4.59 16 0.0018 0.03 11 4.6 0.02 5 0.1913 1.77 Min 153.96 224 0.0916 3.39 166 112.3 0.69 63 6.0220 25.73 Max 168.40 281 0.0995 3.52 206 129.7 0.79 81 6.7301 34.21 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: 1945 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, 4468 upper limits, 4468 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 0.5865 20 ******************** swapped 39 GLY HA2 HA3 0.2386 20 ******************** swapped 40 PRO HD2 HD3 0.3543 20 -------------------- as input 41 GLU HB2 HB3 0.5047 20 ******************** swapped 44 ARG HB2 HB3 0.7973 20 -------------------- as input 44 ARG HG2 HG3 0.2581 20 -------------------- as input 47 PHE HB2 HB3 1.8230 20 -------------------- as input 50 PHE HB2 HB3 0.7471 20 ******************** swapped 51 HIS HB2 HB3 1.2276 20 ******************** swapped 58 PRO HB2 HB3 2.7223 20 -------------------- as input 58 PRO HG2 HG3 1.9422 20 ******************** swapped 58 PRO HD2 HD3 1.4912 20 ******************** swapped 60 GLU HB2 HB3 1.2264 20 ******************** swapped 60 GLU HG2 HG3 0.2591 20 ******************** swapped 64 GLN HB2 HB3 1.1723 20 -------------------- as input 64 GLN HG2 HG3 2.1365 20 -------------------- as input 64 GLN HE21 HE22 3.8230 20 -------------------- as input 65 LEU HB2 HB3 1.0573 20 -------------------- as input 67 GLU HG2 HG3 0.3798 20 -------------------- as input 69 CYS HB2 HB3 1.5978 20 ******************** swapped 70 ARG HG2 HG3 1.4108 20 -------------------- as input 70 ARG HD2 HD3 0.6089 20 ******************** swapped 71 GLN HG2 HG3 0.4901 20 ******************** swapped 72 TRP HB2 HB3 0.9837 20 -------------------- as input 73 LEU HB2 HB3 5.9442 20 ******************** swapped 73 LEU QD1 QD2 7.1958 20 -------------------- as input 75 PRO HD2 HD3 1.8407 20 -------------------- as input 78 ARG HB2 HB3 3.5258 20 ******************** swapped 78 ARG HD2 HD3 0.2062 20 -------------------- as input 83 MET HB2 HB3 1.5330 20 ******************** swapped 83 MET HG2 HG3 1.0919 20 ******************** swapped 87 LEU HB2 HB3 0.4348 20 ******************** swapped 89 LEU HB2 HB3 0.3626 20 ******************** swapped 91 GLN HE21 HE22 1.2467 20 ******************** swapped 92 PHE HB2 HB3 2.2514 20 ******************** swapped 93 LEU HB2 HB3 0.3348 20 -------------------- as input 94 GLY HA2 HA3 4.8712 20 ******************** swapped 96 LEU HB2 HB3 13.3398 20 -------------------- as input 97 PRO HB2 HB3 0.5191 20 -------------------- as input 97 PRO HD2 HD3 4.7522 20 ******************** swapped 100 ILE HG12 HG13 2.1525 20 ******************** swapped 101 GLN HB2 HB3 2.1768 20 -------------------- as input 101 GLN HG2 HG3 4.8537 20 -------------------- as input 101 GLN HE21 HE22 5.3316 20 -------------------- as input 107 GLN HE21 HE22 0.5919 20 ******************** swapped 109 PRO HB2 HB3 1.4273 20 ******************** swapped 109 PRO HG2 HG3 1.5365 20 -------------------- as input 110 GLY HA2 HA3 0.4811 20 ******************** swapped 112 PRO HB2 HB3 1.8337 20 -------------------- as input 112 PRO HG2 HG3 3.8736 20 ******************** swapped 112 PRO HD2 HD3 4.9614 20 -------------------- as input 114 GLU HG2 HG3 4.0467 20 -------------------- as input 118 LEU HB2 HB3 0.4609 20 -------------------- as input 118 LEU QD1 QD2 15.0840 20 -------------------- as input 122 LEU HB2 HB3 1.4202 20 ******************** swapped 122 LEU QD1 QD2 10.4123 20 ******************** swapped 338 PRO HB2 HB3 0.5920 20 ******************** swapped 339 GLY HA2 HA3 0.2706 20 ******************** swapped 340 PRO HD2 HD3 0.3053 20 -------------------- as input 341 GLU HB2 HB3 0.5032 20 ******************** swapped 344 ARG HB2 HB3 0.7694 20 -------------------- as input 344 ARG HG2 HG3 0.4955 20 -------------------- as input 347 PHE HB2 HB3 1.6959 20 -------------------- as input 350 PHE HB2 HB3 0.8563 20 ******************** swapped 351 HIS HB2 HB3 1.2404 20 ******************** swapped 358 PRO HB2 HB3 2.6736 20 -------------------- as input 358 PRO HG2 HG3 1.9492 20 ******************** swapped 358 PRO HD2 HD3 1.4990 20 ******************** swapped 360 GLU HB2 HB3 1.3445 20 ******************** swapped 360 GLU HG2 HG3 0.3139 20 ******************** swapped 364 GLN HB2 HB3 1.2229 20 -------------------- as input 364 GLN HG2 HG3 2.0268 20 -------------------- as input 364 GLN HE21 HE22 4.4275 20 -------------------- as input 365 LEU HB2 HB3 0.4560 20 -------------------- as input 367 GLU HG2 HG3 0.4100 20 -------------------- as input 369 CYS HB2 HB3 1.2660 20 ******************** swapped 370 ARG HG2 HG3 1.5070 20 -------------------- as input 371 GLN HG2 HG3 0.7213 20 ******************** swapped 372 TRP HB2 HB3 1.0279 20 -------------------- as input 373 LEU HB2 HB3 4.7149 20 ******************** swapped 373 LEU QD1 QD2 6.5240 20 -------------------- as input 375 PRO HD2 HD3 2.1228 20 -------------------- as input 378 ARG HB2 HB3 3.6378 20 ******************** swapped 387 LEU HB2 HB3 0.4320 20 ******************** swapped 389 LEU HB2 HB3 0.2982 20 ******************** swapped 391 GLN HE21 HE22 1.3032 20 ******************** swapped 392 PHE HB2 HB3 2.0489 20 ******************** swapped 393 LEU HB2 HB3 0.3597 20 -------------------- as input 394 GLY HA2 HA3 4.4868 20 ******************** swapped 396 LEU HB2 HB3 13.7367 20 -------------------- as input 397 PRO HB2 HB3 0.6020 20 -------------------- as input 397 PRO HD2 HD3 5.2192 20 ******************** swapped 400 ILE HG12 HG13 2.1718 20 ******************** swapped 401 GLN HB2 HB3 2.0502 20 -------------------- as input 401 GLN HG2 HG3 5.1979 20 -------------------- as input 401 GLN HE21 HE22 5.4198 20 -------------------- as input 407 GLN HE21 HE22 0.6532 20 ******************** swapped 409 PRO HB2 HB3 1.3468 20 ******************** swapped 409 PRO HG2 HG3 1.5673 20 -------------------- as input 410 GLY HA2 HA3 0.5131 20 ******************** swapped 412 PRO HB2 HB3 1.5107 20 -------------------- as input 412 PRO HG2 HG3 4.0481 20 ******************** swapped 412 PRO HD2 HD3 5.5798 20 -------------------- as input 413 GLU HB2 HB3 2.2991 20 -------------------- as input 414 GLU HG2 HG3 4.0524 20 -------------------- as input 418 LEU HB2 HB3 0.4728 20 -------------------- as input 418 LEU QD1 QD2 14.1748 20 -------------------- as input 420 ASP HB2 HB3 2.5997 20 -------------------- as input 422 LEU HB2 HB3 1.3859 20 ******************** swapped 422 LEU QD1 QD2 10.3952 20 ******************** swapped 110 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 110 stereospecific assignments. Number of modified constraints: 4702 Distance constraint file "final.upl" written, 4702 upper limits, 4702 assignments. Distance bounds: -2.99 A: 225 4.8% 3.00-3.99 A: 1481 31.5% 4.00-4.99 A: 1884 40.1% 5.00-5.99 A: 1112 23.6% 6.00- A: 0 0.0% All: 4702 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. 110 stereospecific assignments defined. Distance constraint file "final.upl" read, 4702 upper limits, 4702 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 62 s, f = 133.151. Structure annealed in 63 s, f = 134.502. Structure annealed in 62 s, f = 137.360. Structure annealed in 63 s, f = 135.759. Structure annealed in 65 s, f = 138.120. Structure annealed in 65 s, f = 135.944. Structure annealed in 64 s, f = 136.644. Structure annealed in 69 s, f = 134.578. Structure annealed in 65 s, f = 134.718. Structure annealed in 63 s, f = 132.430. Structure annealed in 64 s, f = 137.184. Structure annealed in 64 s, f = 196.940. Structure annealed in 70 s, f = 135.260. Structure annealed in 65 s, f = 143.881. Structure annealed in 64 s, f = 134.272. Structure annealed in 67 s, f = 135.317. Structure annealed in 63 s, f = 135.370. Structure annealed in 63 s, f = 141.037. Structure annealed in 63 s, f = 139.553. Structure annealed in 64 s, f = 131.207. Structure annealed in 69 s, f = 139.504. Structure annealed in 61 s, f = 141.793. Structure annealed in 66 s, f = 140.417. Structure annealed in 64 s, f = 143.161. Structure annealed in 65 s, f = 133.410. Structure annealed in 71 s, f = 144.928. Structure annealed in 70 s, f = 133.827. Structure annealed in 63 s, f = 139.252. Structure annealed in 69 s, f = 139.446. Structure annealed in 62 s, f = 134.709. Structure annealed in 61 s, f = 140.019. Structure annealed in 64 s, f = 138.650. Structure annealed in 70 s, f = 135.920. Structure annealed in 65 s, f = 133.212. Structure annealed in 68 s, f = 134.343. Structure annealed in 65 s, f = 136.674. Structure annealed in 61 s, f = 139.978. Structure annealed in 64 s, f = 135.571. Structure annealed in 64 s, f = 138.935. Structure annealed in 62 s, f = 132.802. Structure annealed in 63 s, f = 134.355. Structure annealed in 62 s, f = 135.391. Structure annealed in 65 s, f = 191.727. Structure annealed in 70 s, f = 134.607. Structure annealed in 63 s, f = 137.295. Structure annealed in 63 s, f = 136.073. Structure annealed in 64 s, f = 144.135. Structure annealed in 63 s, f = 135.496. Structure annealed in 63 s, f = 134.369. Structure annealed in 63 s, f = 138.248. Structure annealed in 63 s, f = 138.069. Structure annealed in 64 s, f = 131.660. Structure annealed in 63 s, f = 145.269. Structure annealed in 63 s, f = 133.197. Structure annealed in 63 s, f = 134.713. Structure annealed in 62 s, f = 134.969. Structure annealed in 62 s, f = 141.727. Structure annealed in 62 s, f = 134.747. Structure annealed in 63 s, f = 150.631. Structure annealed in 69 s, f = 143.497. Structure annealed in 63 s, f = 173.203. Structure annealed in 65 s, f = 157.885. Structure annealed in 62 s, f = 136.354. Structure annealed in 63 s, f = 135.384. Structure annealed in 64 s, f = 134.706. Structure annealed in 64 s, f = 133.893. Structure annealed in 64 s, f = 136.777. Structure annealed in 63 s, f = 137.551. Structure annealed in 63 s, f = 136.466. Structure annealed in 64 s, f = 137.240. Structure annealed in 62 s, f = 138.116. Structure annealed in 62 s, f = 137.712. Structure annealed in 63 s, f = 141.629. Structure annealed in 62 s, f = 133.703. Structure annealed in 63 s, f = 135.715. Structure annealed in 70 s, f = 135.944. Structure annealed in 65 s, f = 138.567. Structure annealed in 63 s, f = 135.710. Structure annealed in 63 s, f = 139.504. Structure annealed in 62 s, f = 136.495. Structure annealed in 65 s, f = 141.823. Structure annealed in 62 s, f = 134.882. Structure annealed in 61 s, f = 139.182. Structure annealed in 64 s, f = 155.767. Structure annealed in 63 s, f = 137.577. Structure annealed in 63 s, f = 136.104. Structure annealed in 69 s, f = 131.218. Structure annealed in 61 s, f = 134.765. Structure annealed in 66 s, f = 133.096. Structure annealed in 65 s, f = 137.836. Structure annealed in 62 s, f = 132.028. Structure annealed in 64 s, f = 136.558. Structure annealed in 64 s, f = 144.401. Structure annealed in 63 s, f = 138.624. Structure annealed in 63 s, f = 140.864. Structure annealed in 65 s, f = 140.351. Structure annealed in 65 s, f = 134.159. Structure annealed in 64 s, f = 137.074. Structure annealed in 61 s, f = 138.836. Structure annealed in 64 s, f = 136.471. 100 structures finished in 1626 s (16 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 131.21 205 0.0722 3.37 148 101.0 0.78 74 6.2097 26.55 2 131.22 193 0.0709 3.33 163 101.1 0.76 70 6.2885 26.84 3 131.66 191 0.0714 3.33 162 99.4 0.75 61 6.2090 27.21 4 132.03 190 0.0708 3.35 158 101.5 0.76 68 6.2977 27.27 5 132.43 204 0.0717 3.34 156 102.3 0.72 65 6.1802 26.99 6 132.80 220 0.0725 3.31 170 102.1 0.76 65 6.1809 27.78 7 133.10 192 0.0715 3.37 164 102.7 0.79 74 6.3472 26.74 8 133.15 205 0.0715 3.35 152 104.0 0.76 76 6.2241 27.08 9 133.20 201 0.0722 3.36 157 101.9 0.77 75 6.2746 26.89 10 133.21 217 0.0715 3.38 152 105.1 0.73 69 6.1901 27.18 11 133.41 200 0.0716 3.32 153 102.2 0.75 68 6.2767 27.36 12 133.70 197 0.0707 3.36 162 106.2 0.74 74 6.3056 27.10 13 133.83 212 0.0717 3.35 173 105.8 0.74 67 6.2804 26.81 14 133.89 198 0.0720 3.34 174 105.6 0.68 73 6.3329 27.98 15 134.16 189 0.0711 3.36 168 104.5 0.74 66 6.2754 27.16 16 134.27 210 0.0723 3.35 152 104.5 0.73 71 6.2710 26.84 17 134.34 210 0.0716 3.37 173 105.5 0.75 69 6.3809 26.77 18 134.36 204 0.0715 3.36 164 103.5 0.77 69 6.1284 27.68 19 134.37 186 0.0713 3.38 170 105.2 0.74 69 6.3047 27.26 20 134.50 190 0.0710 3.32 171 107.2 0.75 76 6.4076 26.94 Ave 133.24 201 0.0716 3.35 162 103.6 0.75 70 6.2683 27.12 +/- 1.03 10 0.0005 0.02 8 2.0 0.02 4 0.0696 0.36 Min 131.21 186 0.0707 3.31 148 99.4 0.68 61 6.1284 26.55 Max 134.50 220 0.0725 3.38 174 107.2 0.79 76 6.4076 27.98 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 ------ --- --- --- --- 1 124 26 2 0 2 124 26 0 2 (ARG 74, ARG 374) 3 120 24 4 4 (ASP 37, ARG 74, ASP 337, ARG 374) 4 123 25 4 0 5 125 21 6 0 6 125 23 4 0 7 128 22 2 0 8 124 24 4 0 9 127 23 2 0 10 118 28 6 0 11 124 26 0 2 (ARG 74, ARG 374) 12 121 25 6 0 13 126 22 2 2 (ARG 74, ARG 374) 14 123 27 2 0 15 122 24 6 0 16 124 24 3 1 (ARG 74) 17 121 27 4 0 18 121 25 5 1 (ARG 374) 19 122 24 4 2 (ASP 37, ASP 337) 20 125 21 6 0 all 81.2% 16.0% 2.4% 0.5% Postscript file "rama.ps" written. Computation time for final structure calculation: 1669 s Total computation time: 25452 s