___________________________________________________________________ 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, 2765 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 2765 0.000 0.001 0.698 0.029 16 0.030 2 3246 0.000 0.000 0.361 0.007 1 0.030 3 3246 0.000 0.000 0.297 0.037 0 0.450 Atom Residue Shift Median Deviation Peaks HB3 LEU 73 0.972 0.972 0.698 33 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 236 1 -0.182 HB3 LEU 73 241 1 -0.182 HB3 LEU 73 1777 1 -0.688 HB3 LEU 73 1781 1 0.329 HB3 LEU 73 1901 1 -0.203 HB3 LEU 73 1918 1 -0.202 HB3 LEU 73 1931 1 -0.172 HB3 LEU 73 1932 1 -0.252 HB3 LEU 73 2680 1 -0.225 HB3 LEU 73 2681 1 -0.041 HB3 LEU 73 2948 1 -0.231 HB3 LEU 73 2954 1 -0.231 HB3 LEU 73 2955 1 -0.691 HB3 LEU 73 2962 1 -0.231 HB3 LEU 73 2963 1 -0.698 HB3 LEU 73 2974 1 -0.271 HB3 LEU 73 3169 2 0.361 HB3 LEU 73 17 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, 833 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 833 0.002 0.002 0.083 0.012 1 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 HB3 LEU 73 0.972 0.960 0.083 3 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 1004 1 -0.083 HB3 LEU 73 1 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, 2765 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, 833 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. 3521 upper limits added, 18/119 at lower/upper bound, average 4.17 A. Distance constraint file "znf42-in.upl" written, 3521 upper limits, 3521 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: 1957 Distance constraint file "znf42.upl" written, 1957 upper limits, 1957 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, 1957 upper limits, 1957 assignments. Angle constraint file "znf42.aco" read, 268 constraints for 268 angles. 100 structures selected. 100 random structures created (seed 35671). Structure annealed in 60 s, f = 17.3159. Structure annealed in 60 s, f = 20.0971. Structure annealed in 63 s, f = 12.1425. Structure annealed in 64 s, f = 13.0215. Structure annealed in 65 s, f = 16.3551. Structure annealed in 61 s, f = 13.0930. Structure annealed in 61 s, f = 15.3461. Structure annealed in 65 s, f = 19.9181. Structure annealed in 59 s, f = 14.6174. Structure annealed in 59 s, f = 15.2560. Structure annealed in 66 s, f = 15.2915. Structure annealed in 61 s, f = 16.3920. Structure annealed in 61 s, f = 14.7639. Structure annealed in 62 s, f = 14.2595. Structure annealed in 60 s, f = 14.0051. Structure annealed in 64 s, f = 17.1430. Structure annealed in 60 s, f = 18.0933. Structure annealed in 64 s, f = 15.7202. Structure annealed in 63 s, f = 14.0373. Structure annealed in 60 s, f = 13.8986. Structure annealed in 64 s, f = 14.1012. Structure annealed in 61 s, f = 13.8828. Structure annealed in 60 s, f = 13.1310. Structure annealed in 60 s, f = 17.5883. Structure annealed in 59 s, f = 12.6975. Structure annealed in 62 s, f = 17.3930. Structure annealed in 61 s, f = 14.1623. Structure annealed in 62 s, f = 15.0029. Structure annealed in 60 s, f = 18.6027. Structure annealed in 64 s, f = 14.7173. Structure annealed in 60 s, f = 14.3989. Structure annealed in 62 s, f = 115.218. Structure annealed in 62 s, f = 18.4011. Structure annealed in 62 s, f = 16.9017. Structure annealed in 60 s, f = 14.0942. Structure annealed in 62 s, f = 12.3992. Structure annealed in 64 s, f = 15.4582. Structure annealed in 69 s, f = 435.461. Structure annealed in 63 s, f = 14.3762. Structure annealed in 63 s, f = 12.9379. Structure annealed in 61 s, f = 15.1218. Structure annealed in 59 s, f = 25.2063. Structure annealed in 61 s, f = 13.7701. Structure annealed in 60 s, f = 14.2004. Structure annealed in 61 s, f = 13.0514. Structure annealed in 60 s, f = 17.8220. Structure annealed in 64 s, f = 438.034. Structure annealed in 61 s, f = 16.6620. Structure annealed in 61 s, f = 21.2524. Structure annealed in 63 s, f = 16.8124. Structure annealed in 62 s, f = 13.9364. Structure annealed in 61 s, f = 12.7403. Structure annealed in 59 s, f = 17.6800. Structure annealed in 59 s, f = 33.5376. Structure annealed in 61 s, f = 15.2911. Structure annealed in 61 s, f = 13.1266. Structure annealed in 60 s, f = 18.8171. Structure annealed in 61 s, f = 14.1459. Structure annealed in 62 s, f = 26.1685. Structure annealed in 60 s, f = 13.8560. Structure annealed in 62 s, f = 18.6403. Structure annealed in 63 s, f = 13.3094. Structure annealed in 65 s, f = 15.6248. Structure annealed in 65 s, f = 20.9554. Structure annealed in 65 s, f = 14.4100. Structure annealed in 61 s, f = 19.3302. Structure annealed in 60 s, f = 13.6149. Structure annealed in 63 s, f = 13.2484. Structure annealed in 61 s, f = 19.6207. Structure annealed in 59 s, f = 14.4410. Structure annealed in 61 s, f = 17.3146. Structure annealed in 59 s, f = 14.0727. Structure annealed in 61 s, f = 13.3397. Structure annealed in 65 s, f = 11.5984. Structure annealed in 62 s, f = 23.6441. Structure annealed in 61 s, f = 18.2695. Structure annealed in 66 s, f = 308.485. Structure annealed in 62 s, f = 17.1279. Structure annealed in 62 s, f = 12.9364. Structure annealed in 59 s, f = 12.7706. Structure annealed in 64 s, f = 15.0412. Structure annealed in 61 s, f = 12.9063. Structure annealed in 61 s, f = 13.1881. Structure annealed in 60 s, f = 14.0821. Structure annealed in 64 s, f = 13.7238. Structure annealed in 62 s, f = 15.3163. Structure annealed in 61 s, f = 12.0822. Structure annealed in 61 s, f = 13.1472. Structure annealed in 63 s, f = 104.990. Structure annealed in 62 s, f = 14.7286. Structure annealed in 59 s, f = 13.8578. Structure annealed in 63 s, f = 18.6671. Structure annealed in 60 s, f = 57.7669. Structure annealed in 66 s, f = 15.4251. Structure annealed in 60 s, f = 14.4129. Structure annealed in 63 s, f = 14.0794. Structure annealed in 64 s, f = 14.3044. Structure annealed in 65 s, f = 12.8112. Structure annealed in 62 s, f = 12.4109. Structure annealed in 62 s, f = 13.6315. 100 structures finished in 2368 s (23 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.60 48 0.0310 0.75 3 17.3 0.26 1 0.8882 6.58 2 12.08 39 0.0302 0.74 7 17.1 0.27 1 0.8490 5.53 3 12.14 48 0.0312 0.70 6 17.6 0.24 2 0.9414 6.89 4 12.40 44 0.0312 0.71 4 17.3 0.26 3 0.9880 7.79 5 12.41 49 0.0320 0.73 5 16.7 0.24 1 0.8393 5.23 6 12.70 40 0.0299 0.69 7 17.6 0.27 3 0.9645 8.44 7 12.74 50 0.0314 0.70 6 18.5 0.27 3 1.0426 7.96 8 12.77 43 0.0308 0.72 4 18.0 0.28 4 1.1298 9.49 9 12.81 39 0.0300 0.74 6 17.7 0.37 1 0.8295 6.12 10 12.91 43 0.0305 0.72 4 16.7 0.27 1 0.8474 5.95 11 12.94 42 0.0298 0.72 8 18.4 0.27 2 0.8804 6.05 12 12.94 44 0.0315 0.70 8 19.0 0.26 2 0.8702 6.49 13 13.02 45 0.0308 0.73 4 18.0 0.28 1 0.8473 6.28 14 13.05 52 0.0322 0.73 4 16.9 0.25 2 0.8593 6.51 15 13.09 45 0.0312 0.72 3 16.9 0.30 2 0.9121 7.60 16 13.13 50 0.0325 0.72 4 17.4 0.25 3 1.1227 8.31 17 13.13 45 0.0312 0.69 5 19.5 0.25 3 1.0334 8.36 18 13.15 48 0.0317 0.70 4 17.6 0.34 1 0.9346 6.82 19 13.19 49 0.0317 0.72 5 18.1 0.29 1 0.8479 5.43 20 13.25 41 0.0308 0.72 7 18.9 0.28 3 1.2060 8.26 Ave 12.77 45 0.0311 0.72 5 17.8 0.28 2 0.9417 7.01 +/- 0.43 4 0.0007 0.02 2 0.8 0.03 1 0.1089 1.16 Min 11.60 39 0.0298 0.69 3 16.7 0.24 1 0.8295 5.23 Max 13.25 52 0.0325 0.75 8 19.5 0.37 4 1.2060 9.49 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 ------ --- --- --- --- 1 136 16 0 0 2 138 12 0 2 (ASP 37, ASP 337) 3 139 13 0 0 4 138 14 0 0 5 138 14 0 0 6 139 12 0 1 (ASP 337) 7 141 11 0 0 8 133 15 2 2 (ASP 37, ASP 337) 9 139 13 0 0 10 138 14 0 0 11 141 11 0 0 12 134 18 0 0 13 140 10 0 2 (ASP 37, ASP 337) 14 136 16 0 0 15 141 11 0 0 16 135 15 0 2 (GLU 125, GLU 425) 17 140 12 0 0 18 138 14 0 0 19 140 12 0 0 20 135 15 2 0 all 90.8% 8.8% 0.1% 0.3% Postscript file "znf42.rama" written.