___________________________________________________________________ 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. ------------------------------------------------------------ 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 : c13no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2763 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 2763 0.000 0.002 0.070 0.010 1 0.030 2 3248 0.000 0.000 0.285 0.006 1 0.030 3 3248 0.000 0.001 0.297 0.037 0 0.450 Atom Residue Shift Median Deviation Peaks HB2 LEU 73 1.257 1.257 0.285 18 HG LEU 73 0.790 0.790 0.070 14 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 1893 2 -0.285 HB2 LEU 73 1932 1 -0.070 HG LEU 73 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: znf42 Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 835 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 835 0.002 0.002 0.029 0.011 0 0.030 2 1161 0.000 0.000 0.029 0.002 0 0.030 3 1161 0.000 0.000 0.234 0.027 0 0.450 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, 177 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 177 0.004 0.004 0.030 0.012 0 0.030 2 238 0.000 0.000 0.000 0.000 0 0.030 3 238 0.000 0.000 0.000 0.000 0 0.450 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, 149 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 149 -0.001 -0.001 0.029 0.016 0 0.030 2 155 0.000 0.000 0.014 0.005 0 0.030 3 155 0.000 -0.005 0.297 0.036 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13no.peaks" read, 3506 peaks, 2763 assignments. 3506 of 3506 peaks, 3506 of 3506 assignments selected. Volume of 3506 peaks set. Calibration constant for peak list 1: 1.88E+07 Upper limit set for 3506 peaks. Distance bounds: -2.99 A: 438 12.5% 3.00-3.99 A: 1164 33.2% 4.00-4.99 A: 1347 38.4% 5.00-5.99 A: 557 15.9% 6.00- A: 0 0.0% All: 3506 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "n15no.peaks" read, 1293 peaks, 835 assignments. 1293 of 4799 peaks, 1293 of 4799 assignments selected. Volume of 1293 peaks set. Calibration constant for peak list 2: 8.16E+06 Upper limit set for 1293 peaks. Distance bounds: -2.99 A: 112 8.7% 3.00-3.99 A: 477 36.9% 4.00-4.99 A: 485 37.5% 5.00-5.99 A: 219 16.9% 6.00- A: 0 0.0% All: 1293 100.0% Chemical shift list "znf42.prot" read, 1976 chemical shifts. Peak list "c13ar.peaks" read, 281 peaks, 177 assignments. 281 of 5080 peaks, 281 of 5080 assignments selected. Volume of 281 peaks set. Calibration constant for peak list 3: 1.42E+07 Upper limit set for 281 peaks. Distance bounds: -2.99 A: 27 9.6% 3.00-3.99 A: 87 31.0% 4.00-4.99 A: 160 56.9% 5.00-5.99 A: 7 2.5% 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, 149 assignments. 225 of 5305 peaks, 225 of 5305 assignments selected. Volume of 225 peaks set. Calibration constant for peak list 4: 7.01E+06 Upper limit set for 225 peaks. Distance bounds: -2.99 A: 4 1.8% 3.00-3.99 A: 80 35.6% 4.00-4.99 A: 140 62.2% 5.00-5.99 A: 1 0.4% 6.00- A: 0 0.0% All: 225 100.0% 5305 of 5305 peaks, 5305 of 5305 assignments selected. 3520 upper limits added, 18/119 at lower/upper bound, average 4.17 A. Distance constraint file "znf42-in.upl" written, 3520 upper limits, 3520 assignments. Too restrictive distance constraints: limit dmin dmax Upper HB3 TRP 72 - HZ3 TRP 72 4.32 4.82 6.44 Number of modified constraints: 1956 Distance constraint file "znf42.upl" written, 1956 upper limits, 1956 assignments. 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 "znf42.upl" read, 1956 upper limits, 1956 assignments. Angle constraint file "znf42.aco" read, 268 constraints for 268 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 64 s, f = 24.8318. Structure annealed in 67 s, f = 24.4864. Structure annealed in 64 s, f = 21.0034. Structure annealed in 66 s, f = 29.7651. Structure annealed in 66 s, f = 159.988. Structure annealed in 66 s, f = 22.7600. Structure annealed in 64 s, f = 59.5209. Structure annealed in 64 s, f = 27.7487. Structure annealed in 62 s, f = 22.0705. Structure annealed in 64 s, f = 24.5319. Structure annealed in 63 s, f = 25.9038. Structure annealed in 57 s, f = 23.1031. Structure annealed in 62 s, f = 22.8434. Structure annealed in 65 s, f = 24.4543. Structure annealed in 65 s, f = 23.8971. Structure annealed in 67 s, f = 28.2200. Structure annealed in 67 s, f = 29.3715. Structure annealed in 63 s, f = 24.7119. Structure annealed in 65 s, f = 23.0983. Structure annealed in 65 s, f = 25.9997. Structure annealed in 65 s, f = 22.6117. Structure annealed in 65 s, f = 25.5945. Structure annealed in 64 s, f = 29.8277. Structure annealed in 65 s, f = 59.1572. Structure annealed in 64 s, f = 23.0841. Structure annealed in 66 s, f = 129.090. Structure annealed in 58 s, f = 37.4366. Structure annealed in 63 s, f = 23.9440. Structure annealed in 63 s, f = 31.9461. Structure annealed in 65 s, f = 67.1885. Structure annealed in 64 s, f = 25.3460. Structure annealed in 65 s, f = 20.8054. Structure annealed in 65 s, f = 24.5985. Structure annealed in 66 s, f = 65.0441. Structure annealed in 56 s, f = 21.3487. Structure annealed in 63 s, f = 26.4452. Structure annealed in 65 s, f = 23.7912. Structure annealed in 65 s, f = 29.5793. Structure annealed in 66 s, f = 24.0402. Structure annealed in 64 s, f = 34.4825. Structure annealed in 66 s, f = 29.2885. Structure annealed in 65 s, f = 36.8790. Structure annealed in 64 s, f = 20.4793. Structure annealed in 64 s, f = 24.9950. Structure annealed in 65 s, f = 22.8115. Structure annealed in 65 s, f = 21.6813. Structure annealed in 68 s, f = 25.9630. Structure annealed in 68 s, f = 277.429. Structure annealed in 65 s, f = 23.7231. Structure annealed in 66 s, f = 26.1605. Structure annealed in 64 s, f = 27.4974. Structure annealed in 66 s, f = 39.7705. Structure annealed in 66 s, f = 24.5637. Structure annealed in 63 s, f = 22.7207. Structure annealed in 64 s, f = 22.6792. Structure annealed in 65 s, f = 22.2240. Structure annealed in 66 s, f = 62.0755. Structure annealed in 67 s, f = 23.9065. Structure annealed in 65 s, f = 25.0639. Structure annealed in 65 s, f = 23.9365. Structure annealed in 65 s, f = 23.9912. Structure annealed in 64 s, f = 24.2991. Structure annealed in 62 s, f = 25.0706. Structure annealed in 58 s, f = 152.986. Structure annealed in 64 s, f = 21.3578. Structure annealed in 66 s, f = 26.1825. Structure annealed in 63 s, f = 24.9551. Structure annealed in 66 s, f = 24.9286. Structure annealed in 65 s, f = 24.1263. Structure annealed in 66 s, f = 25.0907. Structure annealed in 63 s, f = 22.4164. Structure annealed in 65 s, f = 24.4803. Structure annealed in 66 s, f = 25.6141. Structure annealed in 66 s, f = 32.1806. Structure annealed in 66 s, f = 24.7352. Structure annealed in 65 s, f = 22.0780. Structure annealed in 65 s, f = 23.8453. Structure annealed in 66 s, f = 21.4180. Structure annealed in 64 s, f = 24.1137. Structure annealed in 67 s, f = 24.1463. Structure annealed in 66 s, f = 23.1329. Structure annealed in 64 s, f = 31.0622. Structure annealed in 67 s, f = 25.3734. Structure annealed in 66 s, f = 29.0635. Structure annealed in 67 s, f = 23.2903. Structure annealed in 66 s, f = 343.264. Structure annealed in 63 s, f = 22.7206. Structure annealed in 63 s, f = 23.6685. Structure annealed in 65 s, f = 24.4437. Structure annealed in 66 s, f = 23.2496. Structure annealed in 65 s, f = 29.5898. Structure annealed in 59 s, f = 440.449. Structure annealed in 66 s, f = 30.4623. Structure annealed in 67 s, f = 23.6890. Structure annealed in 65 s, f = 32.3003. Structure annealed in 64 s, f = 27.7521. Structure annealed in 66 s, f = 23.6526. Structure annealed in 66 s, f = 21.5969. Structure annealed in 66 s, f = 22.6189. Structure annealed in 65 s, f = 37.6120. 100 structures finished in 2435 s (24 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 20.48 51 0.0419 2.16 4 19.1 0.26 3 1.2339 7.95 2 20.81 54 0.0426 2.23 8 20.9 0.30 3 1.1557 8.00 3 21.00 58 0.0420 2.24 8 22.7 0.28 5 1.3372 8.64 4 21.35 50 0.0420 2.15 7 21.9 0.27 6 1.2587 7.71 5 21.36 65 0.0428 2.08 10 22.7 0.28 6 1.2331 6.59 6 21.42 60 0.0409 2.05 9 23.9 0.35 5 1.2517 7.13 7 21.60 71 0.0429 1.99 7 23.9 0.33 5 1.5178 11.84 8 21.68 61 0.0416 2.13 11 23.6 0.32 4 1.2631 5.96 9 22.07 65 0.0416 1.86 9 24.5 0.35 7 1.5741 11.09 10 22.08 61 0.0424 2.16 7 23.1 0.27 3 1.2768 7.69 11 22.22 65 0.0443 2.37 8 21.3 0.29 2 1.2482 9.00 12 22.42 57 0.0418 2.11 9 23.9 0.32 3 1.3234 6.72 13 22.61 58 0.0431 2.18 11 24.8 0.34 8 1.4341 8.13 14 22.62 67 0.0449 2.24 5 22.2 0.28 4 1.2677 8.53 15 22.68 59 0.0430 2.29 8 24.5 0.28 9 1.6213 9.81 16 22.72 66 0.0424 2.12 12 25.4 0.30 4 1.2340 7.26 17 22.72 55 0.0434 2.18 9 24.0 0.32 2 1.2286 8.31 18 22.76 63 0.0416 1.93 10 24.3 0.32 7 1.5608 11.65 19 22.81 74 0.0428 1.87 8 26.7 0.36 6 1.5708 12.17 20 22.84 62 0.0441 2.22 10 23.6 0.28 4 1.3423 9.27 Ave 22.01 61 0.0426 2.13 9 23.4 0.31 5 1.3467 8.67 +/- 0.73 6 0.0010 0.13 2 1.7 0.03 2 0.1404 1.76 Min 20.48 50 0.0409 1.86 4 19.1 0.26 2 1.1557 5.96 Max 22.84 74 0.0449 2.37 12 26.7 0.36 9 1.6213 12.17 Cut 0.20 0.20 5.00 Overview file "znf42.ovw" written. PDB coordinate file "znf42.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 135 16 1 0 2 137 15 0 0 3 137 15 0 0 4 136 16 0 0 5 136 15 1 0 6 140 12 0 0 7 136 12 2 2 (ASP 37, ASP 337) 8 138 13 1 0 9 140 12 0 0 10 134 14 2 2 (GLU 125, GLU 425) 11 136 13 3 0 12 139 12 1 0 13 141 11 0 0 14 131 20 1 0 15 138 13 1 0 16 136 13 3 0 17 136 14 2 0 18 139 13 0 0 19 135 17 0 0 20 137 15 0 0 all 90.0% 9.2% 0.6% 0.1% Postscript file "znf42.rama" written.