___________________________________________________________________ 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 "at5g39720.seq" read, 173 residues. ------------------------------------------------------------ Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ GLY 24 H QA SER 25 H HA QB PHE 26 HZ MET 35 HB2 HG2 LEU 36 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 QG QD PHE 53 HZ ARG 54 HG2 LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG TYR 60 HB2 QE PRO 61 QB QG QD CYS 62 HG GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LEU 76 QD1 SER 81 QB GLU 83 HG2 GLU 85 HB2 GLU 96 HG2 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 LYS 110 HD2 HE2 LYS 114 QG HE2 TYR 116 HB2 MET 117 HB2 LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HE3 ASN 131 HA QB PHE 132 QE HZ GLU 134 HB2 TRP 135 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 HB2 HG2 HD2 HE2 LYS 141 HB2 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H QG1 SER 166 H HA QB HIS 167 H VAL 168 QG1 LEU 169 HG QD1 ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 187 missing chemical shifts, completeness 81.0%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 247. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2180. *** WARNING: Inconsistent heavy atom assignment for peak 2181. *** WARNING: Inconsistent heavy atom assignment for peak 3190. *** WARNING: Inconsistent heavy atom assignment for peak 3191. *** WARNING: Inconsistent heavy atom assignment for peak 3193. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4599. Peak list "c13no.peaks" read, 3483 peaks, 2712 assignments. Atom Shift Dev Mean +/- Minimum Maximum HG2 GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 3 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2730 0.003 0.004 0.471 0.018 27 0.040 2 2970 -0.003 -0.004 0.352 0.015 25 0.030 3 2970 0.000 -0.023 0.479 0.091 3 0.450 Atom Residue Shift Median Deviation Peaks QE PHE 21 6.824 7.295 0.471 1 H PHE 26 7.888 7.893 0.046 3 HA PRO 29 4.222 4.263 0.041 16 HB2 PRO 29 2.052 2.068 0.040 9 HD3 PRO 48 4.053 4.060 0.045 11 HG2 GLN 51 1.645 1.645 0.112 9 QD TYR 60 7.106 7.135 0.140 3 HB3 GLU 70 1.653 1.656 0.352 9 HB2 MET 77 2.027 1.860 0.167 2 HB3 MET 77 1.918 1.860 0.086 4 HG LEU 84 1.445 1.420 0.049 6 HB2 ASP 88 2.631 2.638 0.332 4 HB2 ASN 93 2.864 2.866 0.105 8 HB3 ASN 93 2.955 2.961 0.089 8 HG3 GLU 96 2.190 2.180 0.054 7 HE3 LYS 110 2.932 2.959 0.044 3 HA TRP 118 4.754 4.752 0.077 3 H PHE 127 7.142 7.141 0.047 4 HG3 LYS 136 1.213 1.268 0.055 1 HG2 GLU 145 2.332 2.255 0.086 4 HB2 PHE 147 2.965 2.862 0.208 2 QD PHE 147 6.961 6.971 0.337 6 HE3 LYS 148 3.013 2.992 0.041 2 CG LYS 155 25.837 25.358 0.479 3 24 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 167 1 0.041 HA PRO 29 730 1 0.045 HD3 PRO 48 922 2 -0.077 HA TRP 118 948 1 0.047 H PHE 127 994 1 0.055 HG3 LYS 136 1116 1 -0.089 HB3 ASN 93 1116 2 -0.089 HB3 ASN 93 1217 2 -0.041 HE3 LYS 148 1429 1 0.041 HA PRO 29 1434 1 0.041 HA PRO 29 1729 1 0.471 QE PHE 21 1790 1 -0.058 HB3 MET 77 1790 2 -0.058 HB3 MET 77 2162 1 0.112 HG2 GLN 51 2298 2 0.332 HB2 ASP 88 2384 1 0.140 QD TYR 60 2989 1 0.041 HA PRO 29 2989 2 0.041 HA PRO 29 2990 2 0.041 HA PRO 29 2991 2 0.041 HA PRO 29 2992 2 0.041 HA PRO 29 2993 2 0.041 HA PRO 29 2994 2 0.041 HA PRO 29 2995 2 0.041 HA PRO 29 2996 2 0.041 HA PRO 29 2999 1 0.041 HA PRO 29 3006 1 0.041 HA PRO 29 3053 1 0.040 HB2 PRO 29 3057 1 0.041 HA PRO 29 3267 1 0.041 HA PRO 29 3351 1 0.337 QD PHE 147 3675 2 -0.049 HG LEU 84 3729 1 0.044 HE3 LYS 110 3890 2 -0.167 HB2 MET 77 3909 1 0.046 H PHE 26 3964 2 -0.033 HA ASP 125 3965 2 -0.033 HA ASP 125 4093 2 -0.208 HB2 PHE 147 4104 1 0.105 HB2 ASN 93 4104 2 0.097 HB2 ASN 93 4166 1 -0.047 HG3 GLU 96 4306 2 -0.077 HG2 GLU 145 4307 2 -0.077 HG2 GLU 145 4308 1 -0.086 HG2 GLU 145 4308 2 -0.077 HG2 GLU 145 4311 1 -0.054 HG3 GLU 96 4314 1 -0.047 HG3 GLU 96 4412 2 0.352 HB3 GLU 70 4418 1 0.041 HB3 GLU 70 4437 2 0.086 HB3 MET 77 4438 2 -0.167 HB2 MET 77 4477 3 -0.479 CG LYS 155 4478 3 -0.479 CG LYS 155 4481 3 -0.479 CG LYS 155 55 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 552. *** WARNING: Assignment of peak 1672 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2177 not found in chemical shift list. Peak list "n15no.peaks" read, 1861 peaks, 1394 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1412 0.005 0.006 0.353 0.020 15 0.040 2 1498 0.000 0.001 0.029 0.005 0 0.030 3 1498 0.002 0.260 41.410 3.210 9 0.450 Atom Residue Shift Median Deviation Peaks HB2 PRO 29 2.052 2.099 0.047 1 QG1 VAL 43 1.002 0.992 0.048 5 HB2 GLN 51 1.756 1.661 0.095 1 HG2 GLN 51 1.645 1.713 0.122 4 QD TYR 60 7.106 7.252 0.146 1 HB2 ASP 88 2.631 2.812 0.353 2 HB3 ASP 88 2.964 2.817 0.314 2 NE ARG 104 76.896 118.306 41.410 9 HA SER 108 4.320 4.298 0.055 2 H PHE 127 7.142 7.191 0.049 1 HG3 LYS 136 1.213 1.269 0.056 1 HA LYS 140 3.304 3.340 0.045 3 HA LYS 142 4.218 4.260 0.043 2 HB3 PHE 147 2.867 2.911 0.044 1 14 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 243 1 -0.055 HA SER 108 416 1 0.047 HB2 PRO 29 810 1 0.044 HB3 PHE 147 1128 1 0.353 HB2 ASP 88 1133 1 -0.314 HB3 ASP 88 1170 1 0.122 HG2 GLN 51 1723 3 41.410 NE ARG 104 1724 3 41.410 NE ARG 104 1725 3 41.410 NE ARG 104 1726 3 41.410 NE ARG 104 1727 3 41.410 NE ARG 104 1744 3 41.410 NE ARG 104 1745 3 41.410 NE ARG 104 1746 3 41.410 NE ARG 104 1853 1 -0.095 HB2 GLN 51 1854 1 0.122 HG2 GLN 51 1909 1 0.049 H PHE 127 2047 1 -0.048 QG1 VAL 43 2049 3 41.410 NE ARG 104 2110 1 0.043 HA LYS 142 2113 1 0.045 HA LYS 140 2114 1 0.040 HA LYS 142 2117 1 0.056 HG3 LYS 136 2157 1 0.146 QD TYR 60 24 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 413. *** WARNING: Inconsistent heavy atom assignment for peak 414. *** WARNING: Inconsistent heavy atom assignment for peak 415. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 684. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 761. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 571 peaks, 246 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 250 0.005 0.006 0.479 0.035 4 0.040 2 282 -0.005 -0.004 0.141 0.017 3 0.030 3 282 0.000 -0.038 3.655 0.377 3 0.450 Atom Residue Shift Median Deviation Peaks QE PHE 21 6.824 6.820 0.479 7 QD TYR 60 7.106 7.247 0.141 4 CD1 TYR 60 135.187 131.532 3.655 3 HA TRP 118 4.754 4.675 0.079 1 HB3 PHE 147 2.867 2.911 0.044 1 5 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 743 1 0.044 HB3 PHE 147 745 1 0.479 QE PHE 21 804 2 0.141 QD TYR 60 804 3 -3.655 CD1 TYR 60 805 1 0.140 QD TYR 60 805 2 0.141 QD TYR 60 805 3 -3.655 CD1 TYR 60 807 2 0.141 QD TYR 60 807 3 -3.655 CD1 TYR 60 10 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 247. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2180. *** WARNING: Inconsistent heavy atom assignment for peak 2181. *** WARNING: Inconsistent heavy atom assignment for peak 3190. *** WARNING: Inconsistent heavy atom assignment for peak 3191. *** WARNING: Inconsistent heavy atom assignment for peak 3193. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4599. Peak list "c13no.peaks" read, 3483 peaks, 2712 assignments. 3483 of 3483 peaks, 3483 of 3483 assignments selected. Volume of 3483 peaks set. Calibration constant for peak list 1: 8.00E+06 Upper limit set for 3483 peaks. Distance bounds: -2.99 A: 527 15.1% 3.00-3.99 A: 1362 39.1% 4.00-4.99 A: 1411 40.5% 5.00-5.99 A: 181 5.2% 6.00- A: 0 0.0% All: 3483 100.0% Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 552. *** WARNING: Assignment of peak 1672 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2177 not found in chemical shift list. Peak list "n15no.peaks" read, 1861 peaks, 1394 assignments. 1861 of 5344 peaks, 1861 of 5344 assignments selected. Volume of 1861 peaks set. Calibration constant for peak list 2: 2.00E+07 Upper limit set for 1861 peaks. Distance bounds: -2.99 A: 75 4.0% 3.00-3.99 A: 246 13.2% 4.00-4.99 A: 801 43.0% 5.00-5.99 A: 739 39.7% 6.00- A: 0 0.0% All: 1861 100.0% Chemical shift list "at5g39720.prot" read, 1637 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 413. *** WARNING: Inconsistent heavy atom assignment for peak 414. *** WARNING: Inconsistent heavy atom assignment for peak 415. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 684. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 761. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 571 peaks, 246 assignments. 571 of 5915 peaks, 571 of 5915 assignments selected. Volume of 571 peaks set. Calibration constant for peak list 3: 7.00E+06 Upper limit set for 571 peaks. Distance bounds: -2.99 A: 53 9.3% 3.00-3.99 A: 110 19.3% 4.00-4.99 A: 322 56.4% 5.00-5.99 A: 83 14.5% 6.00- A: 0 0.0% All: 571 100.0% 5915 of 5915 peaks, 5915 of 5915 assignments selected. 3733 upper limits added, 5/216 at lower/upper bound, average 4.26 A. Distance constraint file "at5g39720-in.upl" written, 3733 upper limits, 3733 assignments. Number of modified constraints: 1826 Distance constraint file "at5g39720.upl" written, 1826 upper limits, 1826 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1826 upper limits, 1826 assignments. Angle constraint file "at5g39720.aco" read, 199 constraints for 199 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 181 s, f = 18.2230. Structure annealed in 194 s, f = 44.2283. Structure annealed in 195 s, f = 22.5061. Structure annealed in 194 s, f = 25.2193. Structure annealed in 177 s, f = 28.1292. Structure annealed in 192 s, f = 42.2438. Structure annealed in 217 s, f = 880.446. Structure annealed in 191 s, f = 25.2939. Structure annealed in 184 s, f = 10.4190. Structure annealed in 182 s, f = 35.2873. Structure annealed in 189 s, f = 31.9550. Structure annealed in 194 s, f = 16.2507. Structure annealed in 216 s, f = 625.167. Structure annealed in 187 s, f = 16.7558. Structure annealed in 183 s, f = 18.3238. Structure annealed in 195 s, f = 41.4374. Structure annealed in 177 s, f = 8.04567. Structure annealed in 181 s, f = 31.9467. Structure annealed in 190 s, f = 15.3656. Structure annealed in 191 s, f = 38.5120. Structure annealed in 204 s, f = 481.883. Structure annealed in 203 s, f = 344.030. Structure annealed in 198 s, f = 51.8611. Structure annealed in 186 s, f = 12.0781. Structure annealed in 183 s, f = 16.1288. Structure annealed in 188 s, f = 30.8305. Structure annealed in 193 s, f = 10.9395. Structure annealed in 191 s, f = 53.7611. Structure annealed in 191 s, f = 14.0950. Structure annealed in 179 s, f = 18.2171. Structure annealed in 220 s, f = 704.209. Structure annealed in 190 s, f = 28.0240. Structure annealed in 184 s, f = 9.40944. Structure annealed in 183 s, f = 22.4104. Structure annealed in 188 s, f = 12.6513. Structure annealed in 188 s, f = 15.8379. Structure annealed in 182 s, f = 13.1387. Structure annealed in 186 s, f = 14.9337. Structure annealed in 227 s, f = 714.837. Structure annealed in 194 s, f = 13.2509. Structure annealed in 187 s, f = 31.2653. Structure annealed in 180 s, f = 10.3528. Structure annealed in 192 s, f = 15.1376. Structure annealed in 180 s, f = 14.1816. Structure annealed in 206 s, f = 476.498. Structure annealed in 185 s, f = 12.6743. Structure annealed in 188 s, f = 32.2807. Structure annealed in 184 s, f = 12.3660. Structure annealed in 188 s, f = 17.4226. Structure annealed in 185 s, f = 8.93094. Structure annealed in 181 s, f = 11.0004. Structure annealed in 182 s, f = 12.3891. Structure annealed in 187 s, f = 12.1070. Structure annealed in 183 s, f = 8.27630. Structure annealed in 185 s, f = 9.01724. Structure annealed in 192 s, f = 59.6982. Structure annealed in 188 s, f = 23.6460. Structure annealed in 185 s, f = 16.9979. Structure annealed in 190 s, f = 65.0149. Structure annealed in 219 s, f = 700.828. Structure annealed in 189 s, f = 38.8668. Structure annealed in 184 s, f = 12.4098. Structure annealed in 211 s, f = 664.044. Structure annealed in 192 s, f = 21.3909. Structure annealed in 186 s, f = 14.0558. Structure annealed in 188 s, f = 13.6582. Structure annealed in 182 s, f = 38.2486. Structure annealed in 185 s, f = 29.9862. Structure annealed in 184 s, f = 11.0892. Structure annealed in 189 s, f = 39.9173. Structure annealed in 184 s, f = 32.4029. Structure annealed in 184 s, f = 11.5190. Structure annealed in 184 s, f = 8.96020. Structure annealed in 190 s, f = 14.3713. Structure annealed in 187 s, f = 28.3485. Structure annealed in 219 s, f = 667.568. Structure annealed in 194 s, f = 50.6021. Structure annealed in 184 s, f = 7.83876. Structure annealed in 190 s, f = 20.7045. Structure annealed in 181 s, f = 19.3662. Structure annealed in 188 s, f = 17.9520. Structure annealed in 184 s, f = 31.3197. Structure annealed in 187 s, f = 34.4158. Structure annealed in 186 s, f = 11.3378. Structure annealed in 193 s, f = 23.9818. Structure annealed in 188 s, f = 11.6361. Structure annealed in 188 s, f = 18.1782. Structure annealed in 219 s, f = 859.857. Structure annealed in 192 s, f = 13.8438. Structure annealed in 189 s, f = 14.4134. Structure annealed in 187 s, f = 23.3014. Structure annealed in 196 s, f = 28.5758. Structure annealed in 184 s, f = 11.8222. Structure annealed in 190 s, f = 19.9057. Structure annealed in 191 s, f = 30.7828. Structure annealed in 186 s, f = 24.7030. Structure annealed in 193 s, f = 21.1043. Structure annealed in 188 s, f = 23.1745. Structure annealed in 185 s, f = 18.7551. *** WARNING: Only 98 out of 100 structures finished. 98 structures selected. 98 structures finished in 28844 s (294 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.84 23 0.0255 0.72 8 15.4 0.30 8 1.9504 11.67 2 8.05 21 0.0266 0.74 8 15.4 0.31 7 1.7832 10.16 3 8.28 25 0.0262 0.69 7 16.3 0.32 9 2.0348 11.18 4 8.93 28 0.0276 0.66 9 16.8 0.32 9 1.9622 11.86 5 8.96 27 0.0276 0.77 15 17.5 0.29 6 1.8193 10.15 6 9.02 26 0.0276 0.76 11 17.3 0.33 7 1.8483 12.79 7 9.41 28 0.0293 0.81 8 18.4 0.30 6 1.7717 8.65 8 10.35 24 0.0278 0.69 15 21.0 0.44 6 1.6966 8.82 9 10.42 26 0.0292 0.80 15 19.6 0.32 8 1.9829 12.04 10 10.94 40 0.0319 0.79 11 20.3 0.30 6 1.7690 12.14 11 11.00 31 0.0285 0.74 15 21.6 0.38 9 2.1967 16.88 12 11.09 28 0.0314 0.74 12 19.4 0.33 7 2.0180 11.95 13 11.34 36 0.0303 0.69 12 22.3 0.37 8 1.9685 7.95 14 11.52 30 0.0305 0.80 16 21.8 0.30 11 2.1375 10.79 15 11.64 37 0.0307 0.73 12 22.0 0.31 8 2.2429 11.24 16 11.82 32 0.0332 0.73 11 20.6 0.36 8 2.0425 11.21 17 12.08 36 0.0329 0.86 12 21.3 0.36 11 2.2300 15.15 18 12.11 33 0.0325 0.69 12 23.0 0.29 11 2.1211 9.64 19 12.37 31 0.0312 0.82 14 22.3 0.44 9 2.2550 15.97 20 12.39 35 0.0317 0.71 14 23.5 0.44 8 2.0187 10.98 Ave 10.48 30 0.0296 0.75 12 19.8 0.34 8 1.9925 11.56 +/- 1.48 5 0.0023 0.05 3 2.5 0.05 2 0.1669 2.25 Min 7.84 21 0.0255 0.66 7 15.4 0.29 6 1.6966 7.95 Max 12.39 40 0.0332 0.86 16 23.5 0.44 11 2.2550 16.88 Cut 0.20 0.20 5.00 Overview file "at5g39720.ovw" written. PDB coordinate file "at5g39720.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 114 32 6 1 (ASP 172) 2 116 28 7 2 (ASP 13, ASP 37) 3 108 41 3 1 (ASP 163) 4 109 37 5 2 (ASP 37, GLU 70) 5 114 32 5 2 (GLU 70, SER 166) 6 116 30 4 3 (ASP 13, ASP 37, ILE 165) 7 112 30 8 3 (GLU 9, SER 14, LYS 156) 8 115 31 4 3 (ASP 13, ASP 37, GLU 70) 9 110 35 6 2 (ASP 13, ASP 37) 10 119 25 7 2 (ASP 37, LYS 56) 11 109 33 9 2 (ASP 13, PHE 127) 12 111 35 5 2 (ASP 37, GLU 70) 13 112 32 6 3 (ASP 13, LYS 56, GLU 70) 14 116 33 2 2 (ASP 37, HIS 167) 15 107 35 9 2 (GLN 16, ASP 164) 16 116 27 6 4 (HIS 6, ASP 37, HIS 167, VAL 168) 17 109 31 10 3 (HIS 3, GLN 160, ILE 165) 18 110 32 8 3 (ASP 37, GLU 70, GLN 158) 19 109 36 4 4 (ASP 13, GLU 70, HIS 167, VAL 168) 20 113 36 3 1 (ASP 37) all 73.4% 21.3% 3.8% 1.5% Postscript file "at5g39720.rama" written.