___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/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 ======================= 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/lib/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..428 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 27 s, f = 6.53422. Structure minimized in 28 s, f = 7.79305. Structure minimized in 28 s, f = 3.83374. Structure minimized in 28 s, f = 8.41912. Structure minimized in 29 s, f = 7.77026. Structure minimized in 28 s, f = 8.56680. Structure minimized in 38 s, f = 9.04920. Structure minimized in 27 s, f = 2.41857. Structure minimized in 27 s, f = 7.87537. Structure minimized in 29 s, f = 3.31447. Structure minimized in 54 s, f = 4.57225. Structure minimized in 26 s, f = 4.73903. Structure minimized in 28 s, f = 4.19435. Structure minimized in 29 s, f = 13.4686. Structure minimized in 26 s, f = 14.5504. Structure minimized in 23 s, f = 8.28051. Structure minimized in 31 s, f = 2.70483. Structure minimized in 23 s, f = 5.01383. Structure minimized in 30 s, f = 3.26668. Structure minimized in 23 s, f = 12.4913. Structure minimized in 29 s, f = 8.08715. Structure minimized in 25 s, f = 4.45765. Structure minimized in 27 s, f = 3.63597. Structure minimized in 25 s, f = 4.55248. Structure minimized in 32 s, f = 3.60623. Structure minimized in 30 s, f = 4.09911. Structure minimized in 32 s, f = 4.69124. Structure minimized in 41 s, f = 4.31564. Structure minimized in 30 s, f = 4.07628. Structure minimized in 24 s, f = 3.82862. Structure minimized in 33 s, f = 9.32184. Structure minimized in 33 s, f = 5.02813. Structure minimized in 50 s, f = 9.18515. Structure minimized in 23 s, f = 7.39000. Structure minimized in 22 s, f = 3.67649. Structure minimized in 32 s, f = 11.4549. Structure minimized in 31 s, f = 9.55579. Structure minimized in 29 s, f = 9.46857. Structure minimized in 24 s, f = 4.22443. Structure minimized in 33 s, f = 9.92369. Structure minimized in 45 s, f = 11.0784. Structure minimized in 26 s, f = 7.80960. Structure minimized in 31 s, f = 4.98514. Structure minimized in 29 s, f = 3.91886. Structure minimized in 34 s, f = 9.32817. Structure minimized in 51 s, f = 3.85197. Structure minimized in 26 s, f = 8.86907. Structure minimized in 30 s, f = 9.21610. Structure minimized in 29 s, f = 10.2817. Structure minimized in 28 s, f = 3.07151. Structure minimized in 30 s, f = 11.0140. Structure minimized in 26 s, f = 4.34862. Structure minimized in 43 s, f = 9.59135. Structure minimized in 33 s, f = 3.07211. Structure minimized in 49 s, f = 7.88998. Structure minimized in 27 s, f = 2.61868. Structure minimized in 43 s, f = 3.83593. Structure minimized in 34 s, f = 5.00951. Structure minimized in 25 s, f = 3.74309. Structure minimized in 27 s, f = 9.01468. Structure minimized in 31 s, f = 9.08595. Structure minimized in 31 s, f = 3.36921. Structure minimized in 27 s, f = 7.47371. Structure minimized in 34 s, f = 4.29256. Structure minimized in 25 s, f = 7.15020. Structure minimized in 30 s, f = 7.54236. Structure minimized in 23 s, f = 2.76569. Structure minimized in 26 s, f = 9.56550. Structure minimized in 29 s, f = 9.01218. Structure minimized in 23 s, f = 3.78254. Structure minimized in 32 s, f = 7.71959. Structure minimized in 25 s, f = 10.9307. Structure minimized in 27 s, f = 3.66259. Structure minimized in 28 s, f = 7.10922. Structure minimized in 32 s, f = 8.09769. Structure minimized in 24 s, f = 8.07740. Structure minimized in 27 s, f = 9.90733. Structure minimized in 52 s, f = 3.84005. Structure minimized in 51 s, f = 8.62082. Structure minimized in 44 s, f = 4.16949. Structure minimized in 52 s, f = 3.69584. Structure minimized in 53 s, f = 8.67970. Structure minimized in 27 s, f = 7.52346. Structure minimized in 45 s, f = 4.06963. Structure minimized in 55 s, f = 13.5317. Structure minimized in 40 s, f = 9.03636. Structure minimized in 22 s, f = 12.3778. Structure minimized in 46 s, f = 12.2979. Structure minimized in 31 s, f = 4.64997. Structure minimized in 60 s, f = 5.67408. Structure minimized in 54 s, f = 4.39428. Structure minimized in 30 s, f = 3.75282. Structure minimized in 22 s, f = 2.84432. Structure minimized in 26 s, f = 3.28688. Structure minimized in 29 s, f = 7.27553. Structure minimized in 34 s, f = 9.01849. Structure minimized in 33 s, f = 5.78508. Structure minimized in 43 s, f = 3.66860. Structure minimized in 27 s, f = 3.25658. Structure minimized in 32 s, f = 4.44798. 100 structures finished in 834 s (8 s/structure). 20 structures selected. 31483 distance constraints added. 9606 of 31483 distance constraints, 9606 of 31483 assignments selected. 11429 of 31483 distance constraints, 11429 of 31483 assignments selected. Distance constraint file "cycle0.upl" written, 11429 upper limits, 11429 assignments. =================== NOE assignment cycle 1 =================== Library file "/usr/local/lib/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 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, 11429 upper limits, 11429 assignments. 4501 upper limits added, 35/41 at lower/upper bound, average 4.01 A. 127 duplicate distance constraints deleted. 1568 of 4374 distance constraints, 6494 of 14722 assignments selected. 1568 constraints: 0 unchanged, 1568 combined, 0 deleted. 4374 of 4374 distance constraints, 21216 of 21216 assignments selected. 1097 distance constraints deleted. 18856 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle1.upl" written, 6554 upper limits, 37712 assignments. Distance bounds: -2.99 A: 322 4.9% 3.00-3.99 A: 4044 61.7% 4.00-4.99 A: 1962 29.9% 5.00-5.99 A: 222 3.4% 6.00- A: 0 0.0% All: 6554 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle1.upl" read, 6554 upper limits, 37712 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 891 s, f = 987.098. Structure annealed in 920 s, f = 934.698. Structure annealed in 949 s, f = 1667.70. Structure annealed in 933 s, f = 1130.48. Structure annealed in 865 s, f = 693.516. Structure annealed in 944 s, f = 1554.30. Structure annealed in 945 s, f = 1448.33. Structure annealed in 895 s, f = 443.428. Structure annealed in 927 s, f = 1086.36. Structure annealed in 893 s, f = 1089.91. Structure annealed in 911 s, f = 1012.72. Structure annealed in 883 s, f = 762.400. Structure annealed in 913 s, f = 1273.40. Structure annealed in 912 s, f = 744.511. Structure annealed in 939 s, f = 1121.14. Structure annealed in 924 s, f = 1056.59. Structure annealed in 926 s, f = 1310.32. Structure annealed in 916 s, f = 1109.94. Structure annealed in 918 s, f = 991.331. Structure annealed in 926 s, f = 1088.30. Structure annealed in 920 s, f = 1013.07. Structure annealed in 925 s, f = 1177.65. Structure annealed in 866 s, f = 808.314. Structure annealed in 908 s, f = 1521.65. Structure annealed in 885 s, f = 1009.94. Structure annealed in 935 s, f = 1118.13. Structure annealed in 934 s, f = 1338.76. Structure annealed in 873 s, f = 695.949. Structure annealed in 928 s, f = 1052.32. Structure annealed in 930 s, f = 1104.09. Structure annealed in 901 s, f = 845.378. Structure annealed in 926 s, f = 1064.82. Structure annealed in 919 s, f = 1077.73. Structure annealed in 928 s, f = 1355.51. Structure annealed in 932 s, f = 1398.43. Structure annealed in 936 s, f = 1236.06. Structure annealed in 926 s, f = 1093.82. Structure annealed in 949 s, f = 1757.14. Structure annealed in 912 s, f = 1074.00. Structure annealed in 947 s, f = 1094.64. Structure annealed in 927 s, f = 1065.22. Structure annealed in 937 s, f = 1573.03. Structure annealed in 899 s, f = 1001.55. Structure annealed in 931 s, f = 1205.02. Structure annealed in 903 s, f = 1027.67. Structure annealed in 936 s, f = 1329.82. Structure annealed in 924 s, f = 936.601. Structure annealed in 924 s, f = 929.958. Structure annealed in 915 s, f = 944.747. Structure annealed in 937 s, f = 1343.83. Structure annealed in 928 s, f = 1087.20. Structure annealed in 916 s, f = 983.450. Structure annealed in 930 s, f = 1262.52. Structure annealed in 917 s, f = 787.604. Structure annealed in 908 s, f = 1196.41. Structure annealed in 927 s, f = 1074.22. Structure annealed in 899 s, f = 873.709. Structure annealed in 908 s, f = 1362.06. Structure annealed in 929 s, f = 1013.84. Structure annealed in 905 s, f = 1055.39. Structure annealed in 927 s, f = 1214.11. Structure annealed in 938 s, f = 1034.53. Structure annealed in 900 s, f = 526.420. Structure annealed in 942 s, f = 1276.76. Structure annealed in 923 s, f = 1057.26. Structure annealed in 938 s, f = 1310.65. Structure annealed in 892 s, f = 620.478. Structure annealed in 883 s, f = 824.774. Structure annealed in 932 s, f = 1291.50. Structure annealed in 924 s, f = 1058.92. Structure annealed in 902 s, f = 637.671. Structure annealed in 940 s, f = 1457.57. Structure annealed in 899 s, f = 1240.41. Structure annealed in 909 s, f = 672.396. Structure annealed in 928 s, f = 1069.22. Structure annealed in 928 s, f = 920.351. Structure annealed in 930 s, f = 1135.45. Structure annealed in 943 s, f = 1510.79. Structure annealed in 939 s, f = 1187.85. Structure annealed in 957 s, f = 1575.85. Structure annealed in 882 s, f = 771.006. Structure annealed in 906 s, f = 562.215. Structure annealed in 888 s, f = 773.866. Structure annealed in 901 s, f = 581.794. Structure annealed in 923 s, f = 1025.00. Structure annealed in 933 s, f = 1413.13. Structure annealed in 904 s, f = 742.514. Structure annealed in 925 s, f = 1052.99. Structure annealed in 931 s, f = 1164.50. Structure annealed in 898 s, f = 493.507. Structure annealed in 950 s, f = 1534.24. Structure annealed in 939 s, f = 1201.75. Structure annealed in 924 s, f = 1077.69. Structure annealed in 936 s, f = 1356.08. Structure annealed in 941 s, f = 1047.33. Structure annealed in 946 s, f = 1393.77. Structure annealed in 893 s, f = 718.195. Structure annealed in 896 s, f = 966.882. Structure annealed in 894 s, f = 1463.51. Structure annealed in 854 s, f = 979.700. 100 structures finished in 23065 s (230 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 443.43 15 0.0619 2.10 349 196.9 0.69 80 7.1694 39.85 2 493.51 19 0.0635 2.53 393 219.3 0.93 106 8.8355 37.69 3 526.42 26 0.0660 2.76 424 237.3 0.99 90 7.6856 32.81 4 562.22 18 0.0667 2.78 473 265.6 0.95 91 9.4086 59.18 5 581.79 26 0.0687 3.45 449 258.4 0.88 103 9.7816 44.60 6 620.48 32 0.0719 3.39 413 236.5 1.02 9711.5090 68.32 7 637.67 22 0.0682 2.28 517 277.8 1.38 11414.7755 84.98 8 672.40 26 0.0726 3.01 535 293.2 0.97 10511.8796100.75 9 693.52 35 0.0761 4.93 513 279.7 0.86 93 9.3994 40.48 10 695.95 30 0.0758 5.14 537 283.0 1.02 10810.1204 38.73 11 718.20 29 0.0760 4.63 493 271.6 1.06 11112.8325 62.16 12 742.52 22 0.0719 3.40 622 339.7 1.05 11614.7702 77.73 13 744.51 35 0.0769 3.25 585 321.6 1.15 10611.4049 62.29 14 762.39 29 0.0751 5.52 598 319.9 1.13 11714.1325 80.35 15 771.01 37 0.0786 5.39 606 313.9 1.10 10911.6292 61.48 16 773.86 32 0.0782 4.82 565 302.1 0.95 10513.0742 68.31 17 787.60 37 0.0773 2.85 686 354.5 1.00 11412.3859 83.68 18 808.31 37 0.0779 4.82 589 316.4 1.17 10914.5524116.05 19 824.77 43 0.0795 3.77 618 331.8 1.06 10013.9255 88.13 20 845.38 41 0.0814 3.67 620 334.2 0.99 10412.6156 86.38 Ave 685.30 30 0.0732 3.73 529 287.7 1.02 10411.5944 66.70 +/- 112.45 8 0.0055 1.06 88 41.9 0.14 9 2.2790 22.55 Min 443.43 15 0.0619 2.10 349 196.9 0.69 80 7.1694 32.81 Max 845.38 43 0.0814 5.52 686 354.5 1.38 11714.7755116.05 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: 23733 s =================== NOE assignment cycle 2 =================== Library file "/usr/local/lib/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 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, 6554 upper limits, 37712 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11429 upper limits, 11429 assignments. 4450 upper limits added, 36/40 at lower/upper bound, average 4.01 A. 830 duplicate distance constraints deleted. 1339 of 3620 distance constraints, 1850 of 5286 assignments selected. 1339 constraints: 3 unchanged, 1336 combined, 0 deleted. 3620 of 3620 distance constraints, 7129 of 7129 assignments selected. 836 distance constraints deleted. 5921 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 5568 upper limits, 11842 assignments. Distance bounds: -2.99 A: 338 6.1% 3.00-3.99 A: 3328 59.8% 4.00-4.99 A: 1692 30.4% 5.00-5.99 A: 200 3.6% 6.00- A: 0 0.0% All: 5568 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle2.upl" read, 5568 upper limits, 11842 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 369 s, f = 321.856. Structure annealed in 381 s, f = 280.845. Structure annealed in 375 s, f = 263.271. Structure annealed in 371 s, f = 257.723. Structure annealed in 376 s, f = 258.186. Structure annealed in 382 s, f = 276.821. Structure annealed in 376 s, f = 264.586. Structure annealed in 381 s, f = 288.523. Structure annealed in 372 s, f = 263.644. Structure annealed in 371 s, f = 281.494. Structure annealed in 376 s, f = 301.750. Structure annealed in 372 s, f = 257.234. Structure annealed in 373 s, f = 270.719. Structure annealed in 383 s, f = 266.035. Structure annealed in 377 s, f = 341.594. Structure annealed in 373 s, f = 256.036. Structure annealed in 375 s, f = 273.260. Structure annealed in 377 s, f = 285.204. Structure annealed in 372 s, f = 260.838. Structure annealed in 377 s, f = 325.828. Structure annealed in 380 s, f = 281.856. Structure annealed in 377 s, f = 260.126. Structure annealed in 375 s, f = 318.075. Structure annealed in 369 s, f = 247.717. Structure annealed in 373 s, f = 264.452. Structure annealed in 371 s, f = 285.597. Structure annealed in 375 s, f = 269.721. Structure annealed in 372 s, f = 253.117. Structure annealed in 381 s, f = 307.282. Structure annealed in 379 s, f = 274.226. Structure annealed in 374 s, f = 351.757. Structure annealed in 374 s, f = 251.612. Structure annealed in 374 s, f = 269.818. Structure annealed in 383 s, f = 293.303. Structure annealed in 380 s, f = 285.671. Structure annealed in 380 s, f = 317.894. Structure annealed in 381 s, f = 296.461. Structure annealed in 376 s, f = 279.740. Structure annealed in 372 s, f = 282.835. Structure annealed in 377 s, f = 262.364. Structure annealed in 372 s, f = 297.257. Structure annealed in 375 s, f = 273.066. Structure annealed in 371 s, f = 266.957. Structure annealed in 379 s, f = 314.361. Structure annealed in 376 s, f = 291.436. Structure annealed in 371 s, f = 249.555. Structure annealed in 373 s, f = 269.315. Structure annealed in 371 s, f = 261.974. Structure annealed in 375 s, f = 295.974. Structure annealed in 378 s, f = 288.666. Structure annealed in 376 s, f = 273.733. Structure annealed in 369 s, f = 256.617. Structure annealed in 378 s, f = 347.264. Structure annealed in 377 s, f = 253.128. Structure annealed in 376 s, f = 298.959. Structure annealed in 376 s, f = 274.706. Structure annealed in 374 s, f = 257.494. Structure annealed in 373 s, f = 263.356. Structure annealed in 364 s, f = 264.449. Structure annealed in 372 s, f = 258.586. Structure annealed in 378 s, f = 307.952. Structure annealed in 376 s, f = 309.483. Structure annealed in 379 s, f = 311.551. Structure annealed in 375 s, f = 276.125. Structure annealed in 372 s, f = 266.060. Structure annealed in 378 s, f = 255.371. Structure annealed in 385 s, f = 278.351. Structure annealed in 374 s, f = 261.404. Structure annealed in 367 s, f = 246.793. Structure annealed in 378 s, f = 267.026. Structure annealed in 383 s, f = 269.924. Structure annealed in 380 s, f = 295.383. Structure annealed in 370 s, f = 260.179. Structure annealed in 368 s, f = 259.787. Structure annealed in 373 s, f = 290.119. Structure annealed in 372 s, f = 265.355. Structure annealed in 373 s, f = 256.764. Structure annealed in 374 s, f = 272.588. Structure annealed in 377 s, f = 243.082. Structure annealed in 373 s, f = 258.050. Structure annealed in 381 s, f = 326.631. Structure annealed in 376 s, f = 275.639. Structure annealed in 369 s, f = 256.608. Structure annealed in 374 s, f = 268.518. Structure annealed in 376 s, f = 241.476. Structure annealed in 377 s, f = 284.972. Structure annealed in 380 s, f = 255.288. Structure annealed in 375 s, f = 259.284. Structure annealed in 374 s, f = 262.164. Structure annealed in 379 s, f = 287.446. Structure annealed in 374 s, f = 273.598. Structure annealed in 369 s, f = 269.514. Structure annealed in 378 s, f = 281.935. Structure annealed in 380 s, f = 271.185. Structure annealed in 373 s, f = 286.360. Structure annealed in 375 s, f = 262.997. Structure annealed in 376 s, f = 273.865. Structure annealed in 371 s, f = 283.244. Structure annealed in 369 s, f = 272.096. Structure annealed in 372 s, f = 268.703. 100 structures finished in 9399 s (93 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 241.48 40 0.0789 2.61 174 116.0 0.57 58 6.0319 31.34 2 243.08 40 0.0774 2.45 182 124.9 0.70 57 6.5942 43.41 3 246.79 42 0.0793 2.51 169 123.4 0.60 62 6.4160 37.00 4 247.48 38 0.0782 2.19 189 128.3 0.66 68 6.5967 34.45 5 249.56 45 0.0793 2.27 188 127.6 0.56 66 6.4406 31.69 6 251.61 39 0.0805 2.56 167 120.0 0.61 63 6.4852 36.58 7 253.12 39 0.0803 2.15 166 123.9 0.60 59 6.4840 35.68 8 253.13 41 0.0787 2.21 197 128.4 0.97 61 6.4924 31.48 9 255.29 40 0.0801 2.43 178 129.5 0.79 56 6.0200 34.26 10 255.37 47 0.0799 2.37 182 128.7 0.74 68 6.8324 39.82 11 256.04 40 0.0789 2.12 192 127.9 0.76 74 7.1508 34.08 12 256.61 35 0.0799 2.55 196 129.9 0.63 64 6.6484 36.97 13 256.62 40 0.0798 2.27 194 130.3 0.71 63 6.6341 37.12 14 256.76 51 0.0810 2.59 184 122.2 0.61 54 6.8075 36.27 15 257.23 38 0.0809 2.74 181 128.5 0.58 68 6.5591 40.57 16 257.49 44 0.0798 2.08 192 133.0 0.74 65 6.3271 24.96 17 257.72 48 0.0809 2.28 189 123.9 0.62 62 6.6834 36.78 18 258.05 45 0.0794 2.26 186 129.6 1.01 66 6.9363 45.91 19 258.19 45 0.0813 2.10 183 124.4 0.70 59 6.1437 28.43 20 258.59 42 0.0802 2.54 171 125.4 0.74 56 7.2574 45.20 Ave 253.51 42 0.0797 2.36 183 126.3 0.69 62 6.5771 36.10 +/- 5.07 4 0.0010 0.19 9 3.9 0.12 5 0.3152 5.13 Min 241.48 35 0.0774 2.08 166 116.0 0.56 54 6.0200 24.96 Max 258.59 51 0.0813 2.74 197 133.0 1.01 74 7.2574 45.91 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: 9607 s =================== NOE assignment cycle 3 =================== Library file "/usr/local/lib/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 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, 5568 upper limits, 11842 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11429 upper limits, 11429 assignments. 4340 upper limits added, 35/38 at lower/upper bound, average 4.00 A. 1029 duplicate distance constraints deleted. 764 distance constraints deleted. 3312 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle3.upl" written, 5090 upper limits, 6620 assignments. Distance bounds: -2.99 A: 256 5.0% 3.00-3.99 A: 2136 42.0% 4.00-4.99 A: 2168 42.6% 5.00-5.99 A: 524 10.3% 6.00- A: 0 0.0% All: 5090 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle3.upl" read, 5090 upper limits, 6620 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 324 s, f = 1354.46. Structure annealed in 326 s, f = 1477.51. Structure annealed in 331 s, f = 1450.84. Structure annealed in 325 s, f = 1525.71. Structure annealed in 335 s, f = 1637.31. Structure annealed in 333 s, f = 1416.87. Structure annealed in 329 s, f = 1433.47. Structure annealed in 326 s, f = 1632.04. Structure annealed in 326 s, f = 1534.75. Structure annealed in 326 s, f = 1367.72. Structure annealed in 327 s, f = 1529.93. Structure annealed in 331 s, f = 1537.19. Structure annealed in 329 s, f = 1397.27. Structure annealed in 330 s, f = 1656.89. Structure annealed in 338 s, f = 1772.88. Structure annealed in 329 s, f = 1605.04. Structure annealed in 332 s, f = 1632.18. Structure annealed in 329 s, f = 1434.08. Structure annealed in 328 s, f = 1342.80. Structure annealed in 330 s, f = 1405.52. Structure annealed in 329 s, f = 1564.94. Structure annealed in 329 s, f = 1337.03. Structure annealed in 327 s, f = 1392.85. Structure annealed in 330 s, f = 1368.56. Structure annealed in 328 s, f = 1416.12. Structure annealed in 329 s, f = 1495.01. Structure annealed in 330 s, f = 1530.93. Structure annealed in 327 s, f = 1389.08. Structure annealed in 327 s, f = 1539.61. Structure annealed in 330 s, f = 1494.39. Structure annealed in 328 s, f = 1553.85. Structure annealed in 326 s, f = 1395.84. Structure annealed in 331 s, f = 1344.15. Structure annealed in 330 s, f = 1603.92. Structure annealed in 328 s, f = 1738.03. Structure annealed in 339 s, f = 1805.70. Structure annealed in 330 s, f = 1549.05. Structure annealed in 333 s, f = 1615.05. Structure annealed in 328 s, f = 1497.43. Structure annealed in 333 s, f = 1699.71. Structure annealed in 328 s, f = 1562.25. Structure annealed in 331 s, f = 1413.15. Structure annealed in 332 s, f = 1637.47. Structure annealed in 335 s, f = 1666.47. Structure annealed in 333 s, f = 1728.32. Structure annealed in 328 s, f = 1496.50. Structure annealed in 328 s, f = 1315.38. Structure annealed in 325 s, f = 1422.33. Structure annealed in 335 s, f = 2040.15. Structure annealed in 337 s, f = 1827.15. Structure annealed in 327 s, f = 1415.34. Structure annealed in 328 s, f = 1414.59. Structure annealed in 330 s, f = 1497.16. Structure annealed in 329 s, f = 1617.90. Structure annealed in 342 s, f = 2028.81. Structure annealed in 334 s, f = 1652.86. Structure annealed in 331 s, f = 1666.76. Structure annealed in 331 s, f = 1722.71. Structure annealed in 326 s, f = 1418.34. Structure annealed in 323 s, f = 1375.82. Structure annealed in 331 s, f = 1322.45. Structure annealed in 339 s, f = 1844.45. Structure annealed in 331 s, f = 1546.47. Structure annealed in 332 s, f = 1355.25. Structure annealed in 329 s, f = 1500.52. Structure annealed in 329 s, f = 1353.01. Structure annealed in 333 s, f = 1696.27. Structure annealed in 326 s, f = 1275.79. Structure annealed in 324 s, f = 1419.67. Structure annealed in 323 s, f = 1383.81. Structure annealed in 325 s, f = 1390.52. Structure annealed in 334 s, f = 1635.40. Structure annealed in 329 s, f = 1444.32. Structure annealed in 329 s, f = 1548.54. Structure annealed in 340 s, f = 1695.57. Structure annealed in 338 s, f = 1628.49. Structure annealed in 328 s, f = 1487.23. Structure annealed in 329 s, f = 1559.08. Structure annealed in 332 s, f = 1724.72. Structure annealed in 327 s, f = 1463.11. Structure annealed in 327 s, f = 1465.92. Structure annealed in 329 s, f = 1648.15. Structure annealed in 325 s, f = 1593.46. Structure annealed in 324 s, f = 1362.90. Structure annealed in 329 s, f = 1638.67. Structure annealed in 326 s, f = 1526.62. Structure annealed in 326 s, f = 1373.03. Structure annealed in 328 s, f = 1563.71. Structure annealed in 326 s, f = 1325.92. Structure annealed in 323 s, f = 1374.50. Structure annealed in 332 s, f = 1623.21. Structure annealed in 326 s, f = 1453.54. Structure annealed in 328 s, f = 1547.55. Structure annealed in 328 s, f = 1462.76. Structure annealed in 327 s, f = 1541.70. Structure annealed in 330 s, f = 1662.87. Structure annealed in 329 s, f = 1562.98. Structure annealed in 326 s, f = 1412.79. Structure annealed in 326 s, f = 1361.13. Structure annealed in 323 s, f = 1338.03. 100 structures finished in 8262 s (82 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1275.79 430 0.2420 4.55 839 433.8 1.56 94 9.4536 44.20 2 1315.38 408 0.2311 4.53 903 490.7 2.34 8310.0339 44.86 3 1322.45 449 0.2429 4.83 851 455.0 1.34 10810.7310 60.05 4 1325.92 429 0.2433 7.19 834 448.6 1.42 115 9.3874 38.22 5 1337.03 428 0.2477 5.30 869 447.5 1.35 9510.7126 48.11 6 1338.03 431 0.2412 4.46 887 478.9 1.20 10710.5566 44.02 7 1342.79 456 0.2431 4.41 878 469.4 1.35 9210.4159 50.80 8 1344.15 464 0.2430 4.51 911 484.7 1.24 10310.5157 54.07 9 1353.01 462 0.2451 4.98 930 472.6 1.26 9310.6471 49.24 10 1354.44 418 0.2412 4.51 879 471.2 1.49 9910.5522 45.08 11 1355.25 432 0.2314 4.40 945 519.5 1.66 8511.6581 61.31 12 1361.13 440 0.2452 4.38 909 471.0 1.35 9410.5103 48.62 13 1362.90 423 0.2408 7.19 942 498.1 1.51 10910.9878 48.11 14 1367.68 437 0.2411 4.59 890 493.3 1.56 11311.0837 50.18 15 1368.56 426 0.2382 4.66 912 493.3 1.42 10412.9936 90.81 16 1373.03 442 0.2440 4.16 961 495.8 1.29 9510.8294 51.99 17 1374.50 429 0.2435 7.44 889 477.3 1.33 10611.4419 39.53 18 1375.82 454 0.2326 5.00 956 518.9 1.42 10313.8875126.91 19 1383.81 455 0.2469 4.92 914 484.5 1.52 10111.2974 47.91 20 1389.08 463 0.2537 4.59 816 436.4 1.40 8110.3828 58.77 Ave 1351.04 439 0.2419 5.03 896 477.0 1.45 9910.9039 55.14 +/- 26.36 16 0.0053 0.98 40 23.5 0.23 9 1.0168 19.70 Min 1275.79 408 0.2311 4.16 816 433.8 1.20 81 9.3874 38.22 Max 1389.08 464 0.2537 7.44 961 519.5 2.34 11513.8875126.91 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: 8444 s =================== NOE assignment cycle 4 =================== Library file "/usr/local/lib/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 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, 5090 upper limits, 6620 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11429 upper limits, 11429 assignments. 4326 upper limits added, 33/223 at lower/upper bound, average 4.13 A. 1030 duplicate distance constraints deleted. 770 distance constraints deleted. 3343 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle4.upl" written, 5048 upper limits, 6682 assignments. Distance bounds: -2.99 A: 208 4.1% 3.00-3.99 A: 1678 33.2% 4.00-4.99 A: 2046 40.5% 5.00-5.99 A: 1114 22.1% 6.00- A: 0 0.0% All: 5048 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle4.upl" read, 5048 upper limits, 6682 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 309 s, f = 1259.20. Structure annealed in 305 s, f = 917.175. Structure annealed in 308 s, f = 1056.96. Structure annealed in 306 s, f = 1139.18. Structure annealed in 307 s, f = 978.777. Structure annealed in 313 s, f = 1270.31. Structure annealed in 308 s, f = 952.004. Structure annealed in 314 s, f = 1364.50. Structure annealed in 324 s, f = 1361.24. Structure annealed in 312 s, f = 1145.96. Structure annealed in 319 s, f = 1176.29. Structure annealed in 310 s, f = 943.391. Structure annealed in 311 s, f = 1199.38. Structure annealed in 314 s, f = 1447.76. Structure annealed in 303 s, f = 891.371. Structure annealed in 307 s, f = 1074.03. Structure annealed in 312 s, f = 1039.19. Structure annealed in 313 s, f = 1357.85. Structure annealed in 309 s, f = 1185.55. Structure annealed in 304 s, f = 1014.49. Structure annealed in 313 s, f = 1219.76. Structure annealed in 312 s, f = 961.832. Structure annealed in 316 s, f = 1279.18. Structure annealed in 318 s, f = 1488.53. Structure annealed in 316 s, f = 1175.25. Structure annealed in 307 s, f = 983.643. Structure annealed in 315 s, f = 1212.04. Structure annealed in 306 s, f = 1031.42. Structure annealed in 304 s, f = 966.204. Structure annealed in 310 s, f = 1056.36. Structure annealed in 309 s, f = 1171.91. Structure annealed in 312 s, f = 1124.84. Structure annealed in 307 s, f = 1201.26. Structure annealed in 307 s, f = 1090.51. Structure annealed in 307 s, f = 1114.61. Structure annealed in 314 s, f = 1412.89. Structure annealed in 316 s, f = 1445.51. Structure annealed in 309 s, f = 1135.16. Structure annealed in 314 s, f = 1336.41. Structure annealed in 312 s, f = 1139.75. Structure annealed in 309 s, f = 1120.61. Structure annealed in 311 s, f = 1205.30. Structure annealed in 310 s, f = 1375.85. Structure annealed in 306 s, f = 979.385. Structure annealed in 310 s, f = 1172.35. Structure annealed in 308 s, f = 1090.79. Structure annealed in 316 s, f = 1458.10. Structure annealed in 310 s, f = 1121.23. Structure annealed in 323 s, f = 1798.34. Structure annealed in 303 s, f = 1123.64. Structure annealed in 309 s, f = 1044.98. Structure annealed in 309 s, f = 1024.19. Structure annealed in 306 s, f = 974.345. Structure annealed in 312 s, f = 1261.22. Structure annealed in 305 s, f = 1040.50. Structure annealed in 313 s, f = 1394.11. Structure annealed in 316 s, f = 1481.31. Structure annealed in 309 s, f = 961.830. Structure annealed in 306 s, f = 950.017. Structure annealed in 316 s, f = 1224.76. Structure annealed in 311 s, f = 1184.07. Structure annealed in 315 s, f = 1345.13. Structure annealed in 307 s, f = 974.385. Structure annealed in 306 s, f = 1153.84. Structure annealed in 312 s, f = 1533.03. Structure annealed in 315 s, f = 1154.49. Structure annealed in 316 s, f = 1391.70. Structure annealed in 307 s, f = 1091.60. Structure annealed in 314 s, f = 1244.88. Structure annealed in 306 s, f = 1039.37. Structure annealed in 317 s, f = 1407.02. Structure annealed in 321 s, f = 1452.47. Structure annealed in 309 s, f = 1261.60. Structure annealed in 307 s, f = 1095.71. Structure annealed in 319 s, f = 1380.30. Structure annealed in 304 s, f = 959.961. Structure annealed in 309 s, f = 1118.96. Structure annealed in 310 s, f = 1203.69. Structure annealed in 311 s, f = 1121.34. Structure annealed in 308 s, f = 1453.16. Structure annealed in 312 s, f = 1355.95. Structure annealed in 314 s, f = 1186.80. Structure annealed in 302 s, f = 990.512. Structure annealed in 303 s, f = 1139.83. Structure annealed in 303 s, f = 980.089. Structure annealed in 303 s, f = 971.498. Structure annealed in 308 s, f = 1137.84. Structure annealed in 322 s, f = 1715.55. Structure annealed in 309 s, f = 1070.96. Structure annealed in 315 s, f = 1538.64. Structure annealed in 316 s, f = 1294.53. Structure annealed in 303 s, f = 1128.10. Structure annealed in 319 s, f = 1696.13. Structure annealed in 319 s, f = 1281.91. Structure annealed in 314 s, f = 1236.72. Structure annealed in 309 s, f = 1321.28. Structure annealed in 306 s, f = 1119.84. Structure annealed in 315 s, f = 1340.21. Structure annealed in 302 s, f = 981.520. Structure annealed in 311 s, f = 1521.77. 100 structures finished in 7796 s (77 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 891.37 390 0.1956 6.67 627 355.0 1.30 90 8.4101 29.30 2 917.18 390 0.1981 6.80 653 359.6 1.22 96 8.9393 29.76 3 943.39 406 0.1959 6.71 632 371.3 1.54 10110.8667 64.94 4 950.02 398 0.2012 6.86 671 367.6 1.40 109 9.4211 34.36 5 952.00 410 0.2014 6.83 687 371.2 1.41 111 9.2007 35.97 6 959.96 400 0.2010 6.71 652 368.6 1.25 94 9.1842 37.16 7 961.83 392 0.1998 6.70 647 374.1 1.51 10111.1880 81.48 8 961.83 384 0.2014 6.70 678 371.4 1.36 10310.0592 56.14 9 966.20 410 0.1971 6.58 732 395.0 1.12 9610.2804 47.66 10 971.50 392 0.1988 6.82 726 393.7 1.42 10210.1998 46.33 11 974.35 407 0.1970 6.93 704 387.8 1.48 10510.6652 51.29 12 974.38 422 0.1999 6.60 738 391.4 1.26 11110.5282 58.02 13 978.78 418 0.2010 6.81 721 396.7 1.49 108 9.4285 34.92 14 979.39 393 0.2016 6.60 708 388.9 1.24 10910.7009 53.16 15 980.09 412 0.2036 6.38 720 382.7 1.21 10610.4753 52.51 16 981.52 417 0.2009 6.36 732 392.5 1.08 9811.1436 46.64 17 983.64 406 0.2022 6.62 691 374.0 1.32 10310.4706 51.06 18 990.51 420 0.2019 6.93 725 387.0 1.47 11110.6470 52.77 19 1014.49 429 0.2058 6.95 757 398.3 1.10 9410.2717 43.20 20 1024.19 418 0.2073 8.12 758 404.9 1.10 106 9.9483 42.01 Ave 967.83 406 0.2006 6.78 698 381.6 1.31 10310.1015 47.43 +/- 28.74 12 0.0029 0.35 39 13.6 0.15 6 0.7470 12.30 Min 891.37 384 0.1956 6.36 627 355.0 1.08 90 8.4101 29.30 Max 1024.19 429 0.2073 8.12 758 404.9 1.54 11111.1880 81.48 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: 7977 s =================== NOE assignment cycle 5 =================== Library file "/usr/local/lib/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 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, 5048 upper limits, 6682 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11429 upper limits, 11429 assignments. 4208 upper limits added, 33/224 at lower/upper bound, average 4.13 A. 1065 duplicate distance constraints deleted. 746 distance constraints deleted. 3065 symmetric dimer distance constraints added. 4 distance constraints deleted. Distance constraint file "cycle5.upl" written, 4790 upper limits, 6126 assignments. Distance bounds: -2.99 A: 194 4.1% 3.00-3.99 A: 1606 33.5% 4.00-4.99 A: 1910 39.9% 5.00-5.99 A: 1080 22.5% 6.00- A: 0 0.0% All: 4790 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle5.upl" read, 4790 upper limits, 6126 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 273 s, f = 507.583. Structure annealed in 275 s, f = 503.546. Structure annealed in 274 s, f = 493.546. Structure annealed in 271 s, f = 539.323. Structure annealed in 282 s, f = 526.630. Structure annealed in 275 s, f = 519.476. Structure annealed in 279 s, f = 520.018. Structure annealed in 275 s, f = 490.370. Structure annealed in 280 s, f = 527.684. Structure annealed in 305 s, f = 1506.70. Structure annealed in 277 s, f = 528.742. Structure annealed in 276 s, f = 507.494. Structure annealed in 273 s, f = 512.316. Structure annealed in 282 s, f = 526.179. Structure annealed in 279 s, f = 515.349. Structure annealed in 278 s, f = 515.721. Structure annealed in 283 s, f = 535.853. Structure annealed in 276 s, f = 526.238. Structure annealed in 277 s, f = 511.233. Structure annealed in 276 s, f = 509.127. Structure annealed in 279 s, f = 520.369. Structure annealed in 276 s, f = 524.387. Structure annealed in 278 s, f = 530.586. Structure annealed in 272 s, f = 510.308. Structure annealed in 272 s, f = 496.625. Structure annealed in 271 s, f = 511.761. Structure annealed in 272 s, f = 491.957. Structure annealed in 279 s, f = 538.382. Structure annealed in 276 s, f = 572.227. Structure annealed in 277 s, f = 514.403. Structure annealed in 272 s, f = 518.817. Structure annealed in 271 s, f = 523.083. Structure annealed in 269 s, f = 517.861. Structure annealed in 272 s, f = 508.864. Structure annealed in 273 s, f = 519.846. Structure annealed in 273 s, f = 506.144. Structure annealed in 276 s, f = 509.410. Structure annealed in 276 s, f = 513.218. Structure annealed in 270 s, f = 535.388. Structure annealed in 274 s, f = 494.203. Structure annealed in 278 s, f = 525.350. Structure annealed in 271 s, f = 518.458. Structure annealed in 280 s, f = 554.173. Structure annealed in 273 s, f = 501.983. Structure annealed in 276 s, f = 528.396. Structure annealed in 275 s, f = 494.845. Structure annealed in 278 s, f = 518.008. Structure annealed in 275 s, f = 495.349. Structure annealed in 275 s, f = 521.488. Structure annealed in 270 s, f = 513.722. Structure annealed in 279 s, f = 726.004. Structure annealed in 274 s, f = 537.896. Structure annealed in 276 s, f = 516.167. Structure annealed in 276 s, f = 521.404. Structure annealed in 273 s, f = 512.925. Structure annealed in 273 s, f = 506.691. Structure annealed in 274 s, f = 493.953. Structure annealed in 274 s, f = 499.372. Structure annealed in 278 s, f = 548.162. Structure annealed in 275 s, f = 520.154. Structure annealed in 275 s, f = 570.130. Structure annealed in 275 s, f = 515.795. Structure annealed in 275 s, f = 522.284. Structure annealed in 283 s, f = 722.366. Structure annealed in 273 s, f = 582.464. Structure annealed in 272 s, f = 515.406. Structure annealed in 272 s, f = 516.802. Structure annealed in 273 s, f = 504.130. Structure annealed in 271 s, f = 530.306. Structure annealed in 274 s, f = 520.224. Structure annealed in 275 s, f = 518.246. Structure annealed in 269 s, f = 521.085. Structure annealed in 272 s, f = 512.373. Structure annealed in 273 s, f = 523.399. Structure annealed in 273 s, f = 521.292. Structure annealed in 273 s, f = 509.639. Structure annealed in 276 s, f = 517.283. Structure annealed in 274 s, f = 515.110. Structure annealed in 274 s, f = 522.109. Structure annealed in 283 s, f = 529.050. Structure annealed in 275 s, f = 522.635. Structure annealed in 274 s, f = 515.873. Structure annealed in 273 s, f = 579.018. Structure annealed in 272 s, f = 513.868. Structure annealed in 273 s, f = 514.391. Structure annealed in 272 s, f = 568.393. Structure annealed in 272 s, f = 532.388. Structure annealed in 278 s, f = 513.409. Structure annealed in 273 s, f = 581.465. Structure annealed in 275 s, f = 525.749. Structure annealed in 275 s, f = 504.668. Structure annealed in 279 s, f = 719.775. Structure annealed in 273 s, f = 503.656. Structure annealed in 274 s, f = 504.240. Structure annealed in 278 s, f = 532.062. Structure annealed in 270 s, f = 518.625. Structure annealed in 279 s, f = 529.695. Structure annealed in 274 s, f = 532.893. Structure annealed in 271 s, f = 534.580. Structure annealed in 263 s, f = 516.091. 100 structures finished in 6907 s (69 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 490.37 397 0.1469 5.87 395 232.8 1.60 82 7.6799 34.04 2 491.96 411 0.1470 5.69 418 238.9 1.60 86 7.7864 33.46 3 493.55 422 0.1468 5.64 428 236.0 1.62 95 7.9562 30.98 4 493.95 423 0.1467 5.66 432 239.0 1.63 89 7.7633 30.07 5 494.20 428 0.1452 5.54 416 241.3 1.67 96 7.8654 33.53 6 494.84 412 0.1470 5.78 415 234.4 1.61 95 8.3369 43.29 7 495.35 412 0.1470 5.83 428 237.3 1.68 93 8.0351 40.45 8 496.63 428 0.1476 5.74 414 234.6 1.61 92 8.3297 32.12 9 499.37 414 0.1468 5.72 434 240.4 1.67 96 7.7421 31.49 10 501.98 426 0.1498 5.75 398 233.7 1.56 86 7.4178 33.20 11 503.54 427 0.1471 5.55 440 248.3 1.68 89 7.6936 33.37 12 503.66 415 0.1476 5.69 434 246.7 1.65 92 7.9305 31.88 13 504.13 422 0.1480 5.71 422 242.2 1.59 93 7.8967 32.59 14 504.24 414 0.1498 5.73 428 242.6 1.54 87 7.8295 33.34 15 504.67 428 0.1475 5.56 434 243.3 1.67 97 7.8566 32.17 16 506.14 420 0.1488 5.75 411 239.6 1.66 88 7.7201 32.99 17 506.69 400 0.1489 5.66 420 237.4 1.63 94 8.0323 31.29 18 507.49 411 0.1489 5.86 420 242.6 1.56 90 8.2291 32.34 19 507.58 445 0.1486 5.86 426 242.0 1.64 92 8.1965 34.01 20 508.86 435 0.1503 5.75 434 242.5 1.54 88 8.0805 35.61 Ave 500.46 420 0.1478 5.72 422 239.8 1.62 91 7.9189 33.61 +/- 5.86 11 0.0013 0.10 12 4.1 0.04 4 0.2299 3.04 Min 490.37 397 0.1452 5.54 395 232.8 1.54 82 7.4178 30.07 Max 508.86 445 0.1503 5.87 440 248.3 1.68 97 8.3369 43.29 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: 7085 s =================== NOE assignment cycle 6 =================== Library file "/usr/local/lib/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 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, 4790 upper limits, 6126 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11429 upper limits, 11429 assignments. 4134 upper limits added, 33/195 at lower/upper bound, average 4.11 A. 1139 duplicate distance constraints deleted. 724 distance constraints deleted. 2728 symmetric dimer distance constraints added. 10 distance constraints deleted. Distance constraint file "cycle6.upl" written, 4532 upper limits, 5446 assignments. Distance bounds: -2.99 A: 208 4.6% 3.00-3.99 A: 1526 33.7% 4.00-4.99 A: 1818 40.1% 5.00-5.99 A: 978 21.6% 6.00- A: 0 0.0% All: 4532 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle6.upl" read, 4532 upper limits, 5446 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 252 s, f = 309.899. Structure annealed in 256 s, f = 323.147. Structure annealed in 256 s, f = 311.139. Structure annealed in 254 s, f = 334.568. Structure annealed in 254 s, f = 295.943. Structure annealed in 258 s, f = 321.462. Structure annealed in 250 s, f = 298.722. Structure annealed in 255 s, f = 310.068. Structure annealed in 251 s, f = 334.214. Structure annealed in 255 s, f = 318.678. Structure annealed in 252 s, f = 355.861. Structure annealed in 254 s, f = 317.866. Structure annealed in 254 s, f = 320.288. Structure annealed in 253 s, f = 305.750. Structure annealed in 250 s, f = 311.619. Structure annealed in 256 s, f = 349.111. Structure annealed in 253 s, f = 306.841. Structure annealed in 255 s, f = 297.549. Structure annealed in 255 s, f = 309.692. Structure annealed in 252 s, f = 307.192. Structure annealed in 255 s, f = 307.080. Structure annealed in 255 s, f = 348.928. Structure annealed in 256 s, f = 326.531. Structure annealed in 257 s, f = 320.326. Structure annealed in 255 s, f = 302.439. Structure annealed in 259 s, f = 326.556. Structure annealed in 255 s, f = 306.409. Structure annealed in 258 s, f = 321.350. Structure annealed in 278 s, f = 1238.88. Structure annealed in 260 s, f = 307.865. Structure annealed in 260 s, f = 321.628. Structure annealed in 254 s, f = 314.949. Structure annealed in 256 s, f = 315.105. Structure annealed in 258 s, f = 313.054. Structure annealed in 258 s, f = 313.542. Structure annealed in 256 s, f = 305.963. Structure annealed in 252 s, f = 322.711. Structure annealed in 255 s, f = 338.294. Structure annealed in 251 s, f = 299.963. Structure annealed in 255 s, f = 312.344. Structure annealed in 255 s, f = 335.317. Structure annealed in 258 s, f = 336.283. Structure annealed in 255 s, f = 338.341. Structure annealed in 251 s, f = 300.713. Structure annealed in 259 s, f = 308.051. Structure annealed in 260 s, f = 308.375. Structure annealed in 260 s, f = 320.232. Structure annealed in 256 s, f = 313.223. Structure annealed in 256 s, f = 304.012. Structure annealed in 251 s, f = 311.250. Structure annealed in 254 s, f = 310.703. Structure annealed in 255 s, f = 341.884. Structure annealed in 249 s, f = 302.815. Structure annealed in 251 s, f = 326.032. Structure annealed in 258 s, f = 308.938. Structure annealed in 251 s, f = 316.309. Structure annealed in 255 s, f = 324.207. Structure annealed in 253 s, f = 346.762. Structure annealed in 257 s, f = 328.663. Structure annealed in 253 s, f = 303.328. Structure annealed in 261 s, f = 308.942. Structure annealed in 263 s, f = 311.643. Structure annealed in 256 s, f = 321.822. Structure annealed in 261 s, f = 303.483. Structure annealed in 255 s, f = 316.812. Structure annealed in 253 s, f = 374.585. Structure annealed in 258 s, f = 348.562. Structure annealed in 255 s, f = 308.171. Structure annealed in 253 s, f = 313.866. Structure annealed in 253 s, f = 306.686. Structure annealed in 260 s, f = 366.720. Structure annealed in 254 s, f = 337.141. Structure annealed in 255 s, f = 307.057. Structure annealed in 251 s, f = 299.539. Structure annealed in 259 s, f = 351.660. Structure annealed in 252 s, f = 318.285. Structure annealed in 250 s, f = 302.896. Structure annealed in 256 s, f = 322.337. Structure annealed in 255 s, f = 297.286. Structure annealed in 259 s, f = 330.952. Structure annealed in 252 s, f = 320.651. Structure annealed in 252 s, f = 313.258. Structure annealed in 254 s, f = 302.308. Structure annealed in 253 s, f = 326.788. Structure annealed in 254 s, f = 350.288. Structure annealed in 256 s, f = 309.193. Structure annealed in 256 s, f = 314.416. Structure annealed in 253 s, f = 307.443. Structure annealed in 258 s, f = 313.846. Structure annealed in 254 s, f = 323.675. Structure annealed in 255 s, f = 309.199. Structure annealed in 253 s, f = 311.068. Structure annealed in 264 s, f = 530.506. Structure annealed in 256 s, f = 303.476. Structure annealed in 256 s, f = 308.602. Structure annealed in 256 s, f = 328.325. Structure annealed in 250 s, f = 296.186. Structure annealed in 252 s, f = 307.373. Structure annealed in 252 s, f = 324.239. Structure annealed in 252 s, f = 353.428. 100 structures finished in 6404 s (64 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 295.94 355 0.1223 4.40 308 172.8 0.80 82 7.1628 28.76 2 296.19 347 0.1221 4.34 306 170.0 0.88 88 7.6609 32.23 3 297.29 374 0.1216 4.28 309 170.8 1.00 82 7.4898 36.94 4 297.55 355 0.1221 4.38 309 172.3 0.89 93 7.9537 32.63 5 298.72 350 0.1222 4.32 300 173.3 0.77 81 7.5709 34.42 6 299.54 360 0.1232 4.44 299 171.3 0.78 84 7.5195 32.42 7 299.96 340 0.1218 4.29 303 177.0 0.84 85 7.9176 34.50 8 300.71 357 0.1222 4.33 321 177.1 0.84 78 7.4822 31.91 9 302.31 338 0.1237 4.39 289 171.4 0.79 86 7.5922 34.66 10 302.44 342 0.1227 4.32 322 176.9 0.81 91 7.5274 31.13 11 302.81 364 0.1240 4.42 298 170.6 0.84 81 7.2998 31.31 12 302.90 365 0.1237 4.24 308 174.6 0.79 76 7.5847 30.32 13 303.33 356 0.1229 4.30 337 179.9 0.86 83 7.3487 30.73 14 303.48 359 0.1238 4.44 298 175.4 0.93 92 7.3801 32.28 15 303.48 386 0.1245 4.28 300 171.4 0.83 92 7.8286 31.89 16 304.01 370 0.1226 4.38 292 176.1 0.83 80 7.7732 35.96 17 305.75 363 0.1229 4.28 331 182.3 1.02 80 7.5594 33.28 18 305.96 354 0.1238 4.46 292 172.2 0.92 80 7.8263 38.01 19 306.41 374 0.1237 4.27 315 181.1 0.85 87 7.5998 32.14 20 306.69 359 0.1236 4.42 305 173.1 0.91 86 7.6560 34.89 Ave 301.77 358 0.1230 4.35 307 174.5 0.86 84 7.5867 33.02 +/- 3.30 12 0.0008 0.07 12 3.6 0.07 5 0.1995 2.25 Min 295.94 338 0.1216 4.24 289 170.0 0.77 76 7.1628 28.76 Max 306.69 386 0.1245 4.46 337 182.3 1.02 93 7.9537 38.01 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: 6575 s =================== NOE assignment cycle 7 =================== Library file "/usr/local/lib/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 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, 4532 upper limits, 5446 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 11429 upper limits, 11429 assignments. 1293 of 5312 peaks, 1416 of 6047 assignments selected. Peak list "n15no-cycle7.peaks" written, 1293 peaks, 1230 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1293 peaks, 99 assignments. 3513 of 5312 peaks, 4087 of 6047 assignments selected. Peak list "c13no-cycle7.peaks" written, 3513 peaks, 3713 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3513 peaks, 1018 assignments. 281 of 5312 peaks, 297 of 6047 assignments selected. Peak list "c13ar-cycle7.peaks" written, 281 peaks, 209 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 281 peaks, 17 assignments. 225 of 5312 peaks, 247 of 6047 assignments selected. Peak list "fc12no-cycle7.peaks" written, 225 peaks, 146 assignments. Peak list "fc12no-cycle7-ref.peaks" written, 225 peaks, 21 assignments. 4062 upper limits added, 33/179 at lower/upper bound, average 4.11 A. 1136 duplicate distance constraints deleted. 483 ambiguous distance constraints replaced by 773 unambiguous ones. 975 distance constraints deleted. 2241 symmetric dimer distance constraints added. 56 distance constraints deleted. Distance constraint file "cycle7.upl" written, 4426 upper limits, 4426 assignments. Distance bounds: -2.99 A: 180 4.1% 3.00-3.99 A: 1402 31.7% 4.00-4.99 A: 1702 38.5% 5.00-5.99 A: 1138 25.7% 6.00- A: 0 0.0% All: 4426 100.0% Library file "/usr/local/lib/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 Distance constraint file "cycle7.upl" read, 4426 upper limits, 4426 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 234 s, f = 200.535. Structure annealed in 237 s, f = 203.823. Structure annealed in 234 s, f = 229.598. Structure annealed in 231 s, f = 199.523. Structure annealed in 233 s, f = 207.462. Structure annealed in 238 s, f = 230.185. Structure annealed in 232 s, f = 241.092. Structure annealed in 235 s, f = 222.716. Structure annealed in 238 s, f = 208.966. Structure annealed in 237 s, f = 220.106. Structure annealed in 236 s, f = 220.779. Structure annealed in 239 s, f = 204.368. Structure annealed in 233 s, f = 206.782. Structure annealed in 235 s, f = 209.286. Structure annealed in 238 s, f = 204.874. Structure annealed in 234 s, f = 221.656. Structure annealed in 231 s, f = 211.819. Structure annealed in 230 s, f = 195.157. Structure annealed in 232 s, f = 202.360. Structure annealed in 235 s, f = 213.209. Structure annealed in 237 s, f = 218.761. Structure annealed in 227 s, f = 214.247. Structure annealed in 235 s, f = 203.595. Structure annealed in 244 s, f = 216.293. Structure annealed in 233 s, f = 205.885. Structure annealed in 231 s, f = 215.804. Structure annealed in 236 s, f = 234.769. Structure annealed in 233 s, f = 237.097. Structure annealed in 233 s, f = 211.263. Structure annealed in 238 s, f = 222.992. Structure annealed in 232 s, f = 203.415. Structure annealed in 231 s, f = 221.673. Structure annealed in 232 s, f = 221.736. Structure annealed in 237 s, f = 207.898. Structure annealed in 235 s, f = 202.142. Structure annealed in 241 s, f = 212.326. Structure annealed in 236 s, f = 210.832. Structure annealed in 235 s, f = 207.150. Structure annealed in 226 s, f = 205.704. Structure annealed in 238 s, f = 212.408. Structure annealed in 235 s, f = 217.269. Structure annealed in 235 s, f = 230.325. Structure annealed in 233 s, f = 205.536. Structure annealed in 226 s, f = 210.457. Structure annealed in 229 s, f = 216.552. Structure annealed in 240 s, f = 213.010. Structure annealed in 240 s, f = 243.825. Structure annealed in 233 s, f = 204.643. Structure annealed in 233 s, f = 226.226. Structure annealed in 236 s, f = 212.031. Structure annealed in 234 s, f = 201.791. Structure annealed in 231 s, f = 216.210. Structure annealed in 237 s, f = 212.058. Structure annealed in 236 s, f = 203.817. Structure annealed in 233 s, f = 218.052. Structure annealed in 236 s, f = 218.344. Structure annealed in 236 s, f = 208.961. Structure annealed in 238 s, f = 208.919. Structure annealed in 236 s, f = 211.749. Structure annealed in 233 s, f = 218.395. Structure annealed in 227 s, f = 205.953. Structure annealed in 238 s, f = 230.881. Structure annealed in 233 s, f = 198.518. Structure annealed in 236 s, f = 209.379. Structure annealed in 232 s, f = 215.088. Structure annealed in 237 s, f = 232.424. Structure annealed in 231 s, f = 202.183. Structure annealed in 235 s, f = 205.768. Structure annealed in 229 s, f = 211.851. Structure annealed in 236 s, f = 230.600. Structure annealed in 234 s, f = 235.815. Structure annealed in 233 s, f = 195.977. Structure annealed in 236 s, f = 215.471. Structure annealed in 234 s, f = 228.106. Structure annealed in 235 s, f = 216.219. Structure annealed in 232 s, f = 222.034. Structure annealed in 232 s, f = 226.333. Structure annealed in 232 s, f = 196.377. Structure annealed in 236 s, f = 205.132. Structure annealed in 238 s, f = 213.861. Structure annealed in 235 s, f = 220.411. Structure annealed in 235 s, f = 224.731. Structure annealed in 233 s, f = 207.899. Structure annealed in 233 s, f = 204.373. Structure annealed in 233 s, f = 218.216. Structure annealed in 237 s, f = 225.621. Structure annealed in 232 s, f = 202.577. Structure annealed in 233 s, f = 212.807. Structure annealed in 233 s, f = 209.690. Structure annealed in 239 s, f = 229.352. Structure annealed in 235 s, f = 226.382. Structure annealed in 235 s, f = 200.310. Structure annealed in 230 s, f = 215.794. Structure annealed in 239 s, f = 241.869. Structure annealed in 237 s, f = 222.110. Structure annealed in 235 s, f = 220.050. Structure annealed in 230 s, f = 197.669. Structure annealed in 227 s, f = 210.321. Structure annealed in 230 s, f = 222.365. Structure annealed in 231 s, f = 214.006. 100 structures finished in 5885 s (58 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 195.16 313 0.1090 3.57 217 137.5 0.71 88 6.7769 25.28 2 195.98 326 0.1084 3.43 229 135.8 0.79 84 6.4902 23.98 3 196.38 270 0.1099 3.37 213 132.6 0.96 84 6.3749 24.18 4 197.67 272 0.1104 3.57 225 134.7 0.90 82 6.1521 24.44 5 198.52 315 0.1090 3.41 215 140.7 0.78 95 6.7379 26.86 6 199.52 337 0.1102 3.40 226 139.6 0.80 87 6.4353 23.73 7 200.31 298 0.1090 3.40 230 141.0 0.81 82 6.8230 31.86 8 200.54 302 0.1097 3.49 227 142.3 0.81 98 6.6355 31.51 9 201.79 295 0.1105 3.64 220 141.8 0.74 100 6.5104 23.52 10 202.14 318 0.1091 3.45 229 145.3 0.80 91 6.8614 27.10 11 202.18 289 0.1118 3.59 229 139.0 0.89 84 6.4571 23.54 12 202.36 316 0.1089 3.39 235 142.3 0.79 92 7.0918 27.56 13 202.58 326 0.1102 3.36 237 141.0 0.83 94 6.8432 30.89 14 203.42 321 0.1119 3.74 225 136.1 0.75 84 6.5429 23.63 15 203.60 319 0.1101 3.43 237 143.7 0.79 92 6.5575 24.68 16 203.82 329 0.1102 3.48 225 142.4 0.78 90 6.6407 27.97 17 203.82 318 0.1108 3.43 237 145.0 0.78 86 6.7804 23.96 18 204.37 293 0.1124 3.56 213 136.3 0.87 76 6.4619 23.72 19 204.37 329 0.1113 3.62 232 141.4 0.76 94 6.7891 24.55 20 204.64 317 0.1106 3.56 234 143.7 0.78 84 6.7072 25.89 Ave 201.16 310 0.1102 3.50 227 140.1 0.81 88 6.6335 25.94 +/- 2.94 18 0.0011 0.10 8 3.5 0.06 6 0.2089 2.68 Min 195.16 270 0.1084 3.36 213 132.6 0.71 76 6.1521 23.52 Max 204.64 337 0.1124 3.74 237 145.3 0.96 100 7.0918 31.86 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: 6058 s =================== Final structure calculation =================== Library file "/usr/local/lib/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 PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 4426 upper limits, 4426 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 0.4360 20 ******************** swapped 40 PRO HD2 HD3 0.2160 20 -------------------- as input 41 GLU HB2 HB3 0.3721 20 ******************** swapped 50 PHE HB2 HB3 0.4860 20 -------------------- as input 53 GLU HB2 HB3 0.7218 20 ******************** swapped 58 PRO HB2 HB3 7.0598 20 -------------------- as input 58 PRO HG2 HG3 7.6855 20 ******************** swapped 58 PRO HD2 HD3 1.6795 20 ******************** swapped 59 GLN HG2 HG3 0.3130 20 -------------------- as input 59 GLN HE21 HE22 0.9539 20 -------------------- as input 62 LEU HB2 HB3 3.7553 20 -------------------- as input 64 GLN HB2 HB3 1.4588 20 -------------------- as input 64 GLN HG2 HG3 0.6529 20 ******************** swapped 64 GLN HE21 HE22 3.1440 20 -------------------- as input 65 LEU HB2 HB3 0.6397 20 -------------------- as input 67 GLU HG2 HG3 1.8859 20 -------------------- as input 72 TRP HB2 HB3 1.4326 20 -------------------- as input 73 LEU HB2 HB3 3.5325 20 ******************** swapped 73 LEU QD1 QD2 11.5092 20 -------------------- as input 75 PRO HD2 HD3 2.8872 20 -------------------- as input 78 ARG HB2 HB3 1.5453 20 ******************** swapped 80 LYS HG2 HG3 0.3553 20 -------------------- as input 83 MET HB2 HB3 0.4918 20 ******************** swapped 83 MET HG2 HG3 2.0044 20 ******************** swapped 86 LEU HB2 HB3 0.8962 20 ******************** swapped 87 LEU HB2 HB3 0.6227 20 -------------------- as input 87 LEU QD1 QD2 13.0953 20 ******************** swapped 91 GLN HG2 HG3 1.4480 20 ******************** swapped 91 GLN HE21 HE22 0.2190 20 ******************** swapped 92 PHE HB2 HB3 1.6042 20 ******************** swapped 93 LEU HB2 HB3 0.4565 20 -------------------- as input 94 GLY HA2 HA3 3.3484 20 -------------------- as input 96 LEU HB2 HB3 13.8347 20 -------------------- as input 97 PRO HB2 HB3 0.4718 20 -------------------- as input 97 PRO HG2 HG3 0.3730 20 -------------------- as input 97 PRO HD2 HD3 5.3578 20 ******************** swapped 98 PRO HB2 HB3 0.2826 20 -------------------- as input 100 ILE HG12 HG13 0.2478 20 -------------------- as input 101 GLN HB2 HB3 2.3144 20 -------------------- as input 101 GLN HG2 HG3 7.4491 20 -------------------- as input 101 GLN HE21 HE22 6.1279 20 -------------------- as input 103 ARG HB2 HB3 1.5509 20 -------------------- as input 109 PRO HB2 HB3 3.7829 20 ******************** swapped 110 GLY HA2 HA3 0.6156 20 ******************** swapped 112 PRO HB2 HB3 2.3791 20 -------------------- as input 112 PRO HG2 HG3 4.8220 20 ******************** swapped 112 PRO HD2 HD3 5.8812 20 -------------------- as input 113 GLU HB2 HB3 0.2843 20 -------------------- as input 118 LEU QD1 QD2 12.7147 20 -------------------- as input 122 LEU HB2 HB3 1.0363 20 ******************** swapped 122 LEU QD1 QD2 7.0682 20 ******************** swapped 338 PRO HB2 HB3 0.5154 20 ******************** swapped 340 PRO HD2 HD3 0.3273 20 -------------------- as input 341 GLU HB2 HB3 0.3878 20 ******************** swapped 344 ARG HD2 HD3 0.7071 20 -------------------- as input 353 GLU HB2 HB3 0.6179 20 ******************** swapped 358 PRO HB2 HB3 6.8717 20 -------------------- as input 358 PRO HG2 HG3 7.5867 20 ******************** swapped 358 PRO HD2 HD3 1.9020 20 ******************** swapped 359 GLN HG2 HG3 0.2965 20 -------------------- as input 362 LEU HB2 HB3 3.3522 20 -------------------- as input 364 GLN HE21 HE22 1.8397 20 -------------------- as input 365 LEU HB2 HB3 0.5266 20 -------------------- as input 372 TRP HB2 HB3 0.6865 20 -------------------- as input 373 LEU HB2 HB3 2.6745 20 ******************** swapped 375 PRO HD2 HD3 2.2740 20 -------------------- as input 378 ARG HB2 HB3 1.4191 20 ******************** swapped 387 LEU HB2 HB3 1.0960 20 -------------------- as input 389 LEU HB2 HB3 0.2004 20 ******************** swapped 391 GLN HG2 HG3 1.0945 20 ******************** swapped 391 GLN HE21 HE22 0.3554 20 ******************** swapped 392 PHE HB2 HB3 1.4303 20 ******************** swapped 393 LEU HB2 HB3 0.4075 20 -------------------- as input 394 GLY HA2 HA3 2.8723 20 -------------------- as input 396 LEU HB2 HB3 14.5299 20 -------------------- as input 397 PRO HB2 HB3 0.5007 20 -------------------- as input 397 PRO HG2 HG3 0.3816 20 -------------------- as input 397 PRO HD2 HD3 5.7463 20 ******************** swapped 398 PRO HB2 HB3 0.2651 20 -------------------- as input 400 ILE HG12 HG13 0.2697 20 -------------------- as input 401 GLN HB2 HB3 2.2736 20 -------------------- as input 401 GLN HG2 HG3 7.1741 20 -------------------- as input 401 GLN HE21 HE22 5.4648 20 -------------------- as input 403 ARG HB2 HB3 1.4259 20 -------------------- as input 409 PRO HB2 HB3 4.1349 20 ******************** swapped 410 GLY HA2 HA3 0.6302 20 ******************** swapped 412 PRO HB2 HB3 1.4655 20 -------------------- as input 412 PRO HG2 HG3 4.7421 20 ******************** swapped 412 PRO HD2 HD3 6.0648 20 -------------------- as input 413 GLU HB2 HB3 1.3701 20 -------------------- as input 414 GLU HG2 HG3 1.7101 20 ******************** swapped 418 LEU HB2 HB3 0.2157 20 -------------------- as input 422 LEU HB2 HB3 1.0362 20 ******************** swapped 422 LEU QD1 QD2 8.3135 20 ******************** swapped 94 stereo pairs assigned. Chemical shift list "znf42-final.prot" written, 1976 chemical shifts. Macro file "finalstereo.cya" written, 94 stereospecific assignments. Number of modified constraints: 4660 Distance constraint file "final.upl" written, 4660 upper limits, 4660 assignments. Distance bounds: -2.99 A: 214 4.6% 3.00-3.99 A: 1507 32.3% 4.00-4.99 A: 1810 38.8% 5.00-5.99 A: 1129 24.2% 6.00- A: 0 0.0% All: 4660 100.0% Library file "/usr/local/lib/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 94 stereospecific assignments defined. Distance constraint file "final.upl" read, 4660 upper limits, 4660 assignments. Angle constraint file "znf42.aco" read, 270 constraints for 270 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 248 s, f = 180.718. Structure annealed in 250 s, f = 172.809. Structure annealed in 252 s, f = 173.668. Structure annealed in 252 s, f = 169.796. Structure annealed in 253 s, f = 170.217. Structure annealed in 252 s, f = 164.648. Structure annealed in 250 s, f = 170.786. Structure annealed in 253 s, f = 186.003. Structure annealed in 249 s, f = 168.490. Structure annealed in 253 s, f = 173.339. Structure annealed in 251 s, f = 170.616. Structure annealed in 251 s, f = 169.674. Structure annealed in 255 s, f = 193.833. Structure annealed in 247 s, f = 186.337. Structure annealed in 252 s, f = 173.094. Structure annealed in 255 s, f = 170.137. Structure annealed in 247 s, f = 170.861. Structure annealed in 251 s, f = 165.841. Structure annealed in 246 s, f = 170.438. Structure annealed in 246 s, f = 181.085. Structure annealed in 254 s, f = 173.345. Structure annealed in 250 s, f = 168.140. Structure annealed in 250 s, f = 169.821. Structure annealed in 255 s, f = 173.110. Structure annealed in 255 s, f = 173.093. Structure annealed in 256 s, f = 173.739. Structure annealed in 257 s, f = 177.738. Structure annealed in 251 s, f = 166.100. Structure annealed in 252 s, f = 175.522. Structure annealed in 249 s, f = 172.563. Structure annealed in 254 s, f = 173.226. Structure annealed in 250 s, f = 168.703. Structure annealed in 253 s, f = 167.365. Structure annealed in 256 s, f = 260.162. Structure annealed in 252 s, f = 173.639. Structure annealed in 253 s, f = 182.460. Structure annealed in 254 s, f = 168.368. Structure annealed in 253 s, f = 166.092. Structure annealed in 253 s, f = 182.675. Structure annealed in 252 s, f = 168.277. Structure annealed in 257 s, f = 167.552. Structure annealed in 251 s, f = 174.635. Structure annealed in 257 s, f = 175.484. Structure annealed in 252 s, f = 168.343. Structure annealed in 257 s, f = 172.955. Structure annealed in 260 s, f = 188.923. Structure annealed in 257 s, f = 167.459. Structure annealed in 256 s, f = 173.442. Structure annealed in 256 s, f = 177.160. Structure annealed in 255 s, f = 176.857. Structure annealed in 255 s, f = 175.046. Structure annealed in 256 s, f = 171.175. Structure annealed in 253 s, f = 185.851. Structure annealed in 251 s, f = 177.003. Structure annealed in 250 s, f = 168.520. Structure annealed in 252 s, f = 168.424. Structure annealed in 255 s, f = 176.116. Structure annealed in 255 s, f = 170.733. Structure annealed in 249 s, f = 173.139. Structure annealed in 255 s, f = 174.683. Structure annealed in 253 s, f = 167.247. Structure annealed in 256 s, f = 172.972. Structure annealed in 254 s, f = 184.930. Structure annealed in 254 s, f = 187.458. Structure annealed in 252 s, f = 177.358. Structure annealed in 256 s, f = 169.937. Structure annealed in 253 s, f = 173.781. Structure annealed in 255 s, f = 173.159. Structure annealed in 252 s, f = 174.457. Structure annealed in 250 s, f = 167.490. Structure annealed in 251 s, f = 169.896. Structure annealed in 249 s, f = 172.714. Structure annealed in 254 s, f = 181.196. Structure annealed in 254 s, f = 171.035. Structure annealed in 249 s, f = 171.460. Structure annealed in 252 s, f = 168.620. Structure annealed in 252 s, f = 177.927. Structure annealed in 257 s, f = 170.188. Structure annealed in 256 s, f = 174.025. Structure annealed in 253 s, f = 180.192. Structure annealed in 255 s, f = 181.159. Structure annealed in 252 s, f = 182.333. Structure annealed in 252 s, f = 166.341. Structure annealed in 254 s, f = 169.635. Structure annealed in 252 s, f = 170.456. Structure annealed in 251 s, f = 174.502. Structure annealed in 251 s, f = 178.126. Structure annealed in 252 s, f = 177.800. Structure annealed in 253 s, f = 168.566. Structure annealed in 256 s, f = 166.659. Structure annealed in 253 s, f = 168.002. Structure annealed in 251 s, f = 172.725. Structure annealed in 256 s, f = 174.810. Structure annealed in 249 s, f = 169.048. Structure annealed in 253 s, f = 182.133. Structure annealed in 250 s, f = 169.405. Structure annealed in 252 s, f = 173.288. Structure annealed in 255 s, f = 174.859. Structure annealed in 253 s, f = 172.128. Structure annealed in 252 s, f = 172.573. *** WARNING: Only 99 out of 100 structures finished. 99 structures selected. 99 structures finished in 6375 s (64 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 164.65 227 0.0829 3.25 194 120.6 0.73 84 6.2354 23.90 2 165.84 232 0.0830 3.26 191 120.2 0.72 85 6.3042 23.71 3 166.09 229 0.0828 3.30 201 120.9 0.74 87 6.2441 23.64 4 166.10 233 0.0832 3.28 202 119.4 0.73 83 6.3980 23.88 5 166.34 246 0.0831 3.29 194 121.8 0.71 77 6.1132 23.64 6 166.66 237 0.0832 3.31 205 121.8 0.76 83 6.3667 27.15 7 167.25 236 0.0834 3.33 193 120.2 0.72 88 6.4044 27.49 8 167.37 239 0.0835 3.25 187 119.7 0.74 88 6.5915 26.61 9 167.46 253 0.0839 3.27 200 119.8 0.72 81 6.1112 23.60 10 167.49 245 0.0834 3.29 193 121.5 0.72 81 6.2908 23.70 11 167.55 245 0.0834 3.31 202 122.5 0.71 85 6.1262 23.87 12 168.00 256 0.0837 3.29 202 124.0 0.73 79 6.1845 23.70 13 168.14 248 0.0836 3.26 202 122.6 0.73 88 6.1471 23.80 14 168.28 236 0.0836 3.29 193 122.2 0.73 89 6.3689 23.86 15 168.34 237 0.0836 3.29 198 125.1 0.68 88 6.3811 23.83 16 168.37 228 0.0829 3.31 204 122.6 0.71 85 6.6362 27.49 17 168.42 246 0.0836 3.38 202 122.0 0.71 86 6.4401 23.61 18 168.49 247 0.0831 3.30 205 124.6 0.75 85 6.4666 29.14 19 168.52 242 0.0836 3.28 199 122.6 0.72 84 6.5184 23.70 20 168.57 244 0.0833 3.29 197 122.6 0.73 91 6.3569 24.83 Ave 167.40 240 0.0833 3.29 198 121.8 0.72 85 6.3343 24.76 +/- 1.08 8 0.0003 0.03 5 1.6 0.02 3 0.1507 1.70 Min 164.65 227 0.0828 3.25 187 119.4 0.68 77 6.1112 23.60 Max 168.57 256 0.0839 3.38 205 125.1 0.76 91 6.6362 29.14 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 ------ --- --- --- --- 1 117 33 1 1 (ARG 374) 2 115 34 0 3 (ARG 74, ASP 337, ARG 374) 3 120 30 0 2 (ARG 74, ARG 374) 4 118 32 0 2 (ARG 74, ARG 374) 5 123 27 1 1 (ARG 74) 6 116 34 0 2 (ARG 74, ARG 374) 7 117 33 1 1 (ARG 374) 8 115 34 0 3 (ARG 74, ASP 337, ARG 374) 9 121 29 0 2 (ARG 74, ARG 374) 10 118 30 1 3 (ASP 37, ARG 74, ARG 374) 11 121 28 2 1 (ARG 74) 12 121 29 1 1 (ARG 74) 13 123 26 0 3 (ASP 37, ARG 74, ARG 374) 14 119 31 1 1 (ARG 74) 15 121 29 1 1 (ARG 74) 16 118 29 5 0 17 118 31 0 3 (ASP 37, ARG 74, ARG 374) 18 122 26 2 2 (ARG 74, ASP 337) 19 120 29 1 2 (ARG 74, ARG 374) 20 117 33 0 2 (ARG 74, ARG 374) all 78.3% 20.0% 0.6% 1.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 6516 s Total computation time: 76990 s