Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 29-Jul-2005 21:46:58 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node5.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" 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 HB2 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 HA QB HZ GLN 27 H HA QB QG ASP 28 H HA QB PRO 29 QG QD MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HB2 HZ ARG 54 HB2 HG2 QD LEU 55 HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 HB2 QG QD LEU 59 HA QB HG QQD TYR 60 H HA QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 HB2 QD1 MET 77 QE SER 81 HB2 ASP 82 HB2 GLU 83 HB2 HG2 GLU 85 HB2 ASN 86 HA QB LEU 87 H GLU 91 HA QB QG GLY 92 H ASN 93 HB2 GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HG2 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 QG HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE TRP 118 HB2 LYS 121 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 H HB2 QR GLY 128 HA2 GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HA QB HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HB2 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HD2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ 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 GLN 160 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 HA HB QG2 QG1 QD1 SER 166 HA QB HIS 167 HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 HG2 ASP 172 HB2 GLN 173 HA QB QG 260 missing chemical shifts, completeness 72.7%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HB3 LEU 55 3.454 4.35 1.54 0.44 -1.40 2.43 HD2 ARG 97 0.926 7.21 3.09 0.30 1.67 4.03 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2 -0.316 -0.316 0.633 0.448 1 0.030 2 1314 0.020 0.032 1.577 0.303 178 0.030 3 1314 -0.009 -0.237 10.175 1.813 157 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N SER 11 118.754 117.423 1.331 8 H SER 11 8.481 8.134 0.347 8 N SER 14 115.947 107.652 8.295 21 H SER 14 8.166 6.594 1.572 21 N SER 44 123.637 123.635 5.017 20 H SER 44 9.130 9.154 0.625 20 N LEU 59 125.554 121.534 4.020 18 H LEU 59 7.866 7.672 0.194 18 N ILE 63 107.589 117.637 10.048 7 H ILE 63 6.574 7.890 1.316 7 N SER 66 117.420 118.429 1.009 8 H SER 66 8.114 7.736 0.378 8 H SER 81 9.151 9.182 0.031 15 N ASN 86 119.145 116.947 2.198 24 H ASN 86 7.402 8.691 1.289 24 N THR 99 118.921 108.746 10.175 12 H THR 99 8.351 8.565 0.214 12 N ASN 120 115.955 115.918 1.994 15 H ASN 120 7.263 7.281 0.940 15 N MET 126 120.117 121.911 1.794 6 H MET 126 7.292 8.463 1.171 6 N TRP 135 120.304 118.680 1.624 2 H TRP 135 7.616 8.487 0.871 2 H ARG 137 7.442 7.474 0.032 6 N LYS 140 122.179 118.085 4.094 6 H LYS 140 6.593 8.170 1.577 6 N PHE 147 122.920 118.213 4.707 7 H PHE 147 8.884 8.062 0.822 7 N CYS 153 116.765 120.753 3.988 7 H CYS 153 7.866 8.137 0.271 7 N LYS 154 120.030 116.743 3.287 11 H LYS 154 7.819 7.887 0.068 11 N LYS 155 118.418 120.025 1.607 10 H LYS 155 7.716 7.837 0.121 10 HD22 ASN 162 7.449 7.133 0.633 2 N ASP 172 121.740 122.341 0.601 6 H ASP 172 8.513 8.340 0.173 6 N GLN 173 124.962 120.045 4.917 12 H GLN 173 7.851 7.303 0.548 12 39 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 101 2 -0.173 H ASP 172 101 3 0.601 N ASP 172 102 2 -0.173 H ASP 172 102 3 0.601 N ASP 172 103 2 -0.173 H ASP 172 103 3 0.601 N ASP 172 104 2 -0.173 H ASP 172 104 3 0.601 N ASP 172 105 2 -0.173 H ASP 172 105 3 0.601 N ASP 172 106 2 -0.173 H ASP 172 106 3 0.601 N ASP 172 126 2 1.171 H MET 126 126 3 1.794 N MET 126 127 2 1.171 H MET 126 127 3 1.794 N MET 126 128 2 1.171 H MET 126 128 3 1.794 N MET 126 129 2 1.171 H MET 126 129 3 1.794 N MET 126 130 2 1.171 H MET 126 130 3 1.794 N MET 126 131 2 1.171 H MET 126 131 3 1.794 N MET 126 155 2 -0.194 H LEU 59 155 3 -4.020 N LEU 59 156 2 -0.194 H LEU 59 156 3 -4.020 N LEU 59 157 2 -0.194 H LEU 59 157 3 -4.020 N LEU 59 158 2 -0.194 H LEU 59 158 3 -4.020 N LEU 59 159 2 -0.194 H LEU 59 159 3 -4.020 N LEU 59 160 2 -0.194 H LEU 59 160 3 -4.020 N LEU 59 161 2 -0.194 H LEU 59 161 3 -4.020 N LEU 59 162 2 -0.194 H LEU 59 162 3 -4.020 N LEU 59 163 2 -0.194 H LEU 59 163 3 -4.020 N LEU 59 164 2 -0.194 H LEU 59 164 3 -4.020 N LEU 59 252 2 0.121 H LYS 155 252 3 1.607 N LYS 155 253 2 0.121 H LYS 155 253 3 1.607 N LYS 155 254 2 0.121 H LYS 155 254 3 1.607 N LYS 155 255 2 0.121 H LYS 155 255 3 1.607 N LYS 155 256 2 0.121 H LYS 155 256 3 1.607 N LYS 155 257 2 0.121 H LYS 155 257 3 1.607 N LYS 155 258 2 0.121 H LYS 155 258 3 1.607 N LYS 155 259 2 0.121 H LYS 155 259 3 1.607 N LYS 155 260 2 0.121 H LYS 155 260 3 1.607 N LYS 155 261 2 0.121 H LYS 155 261 3 1.607 N LYS 155 369 2 -0.378 H SER 66 369 3 1.009 N SER 66 370 2 -0.378 H SER 66 370 3 1.009 N SER 66 371 2 -0.378 H SER 66 371 3 1.009 N SER 66 372 2 -0.378 H SER 66 372 3 1.009 N SER 66 373 2 -0.378 H SER 66 373 3 1.009 N SER 66 374 2 -0.378 H SER 66 374 3 1.009 N SER 66 375 2 1.577 H LYS 140 375 3 -4.094 N LYS 140 376 2 1.577 H LYS 140 376 3 -4.094 N LYS 140 377 2 1.577 H LYS 140 377 3 -4.094 N LYS 140 378 2 1.577 H LYS 140 378 3 -4.094 N LYS 140 379 2 1.577 H LYS 140 379 3 -4.094 N LYS 140 380 2 1.577 H LYS 140 380 3 -4.094 N LYS 140 444 2 1.289 H ASN 86 444 3 -2.198 N ASN 86 445 2 1.289 H ASN 86 445 3 -2.198 N ASN 86 446 2 1.289 H ASN 86 446 3 -2.198 N ASN 86 447 2 1.289 H ASN 86 447 3 -2.198 N ASN 86 448 2 1.289 H ASN 86 448 3 -2.198 N ASN 86 449 2 1.289 H ASN 86 449 3 -2.198 N ASN 86 450 2 1.289 H ASN 86 450 3 -2.198 N ASN 86 451 2 1.289 H ASN 86 451 3 -2.198 N ASN 86 452 2 1.289 H ASN 86 452 3 -2.198 N ASN 86 453 2 1.289 H ASN 86 453 3 -2.198 N ASN 86 454 2 1.289 H ASN 86 454 3 -2.198 N ASN 86 455 2 1.289 H ASN 86 455 3 -2.198 N ASN 86 456 2 1.289 H ASN 86 456 3 -2.198 N ASN 86 457 2 1.289 H ASN 86 457 3 -2.198 N ASN 86 458 2 1.289 H ASN 86 458 3 -2.198 N ASN 86 474 2 0.068 H LYS 154 474 3 -3.287 N LYS 154 475 2 0.068 H LYS 154 475 3 -3.287 N LYS 154 476 2 0.068 H LYS 154 476 3 -3.287 N LYS 154 477 2 0.068 H LYS 154 477 3 -3.287 N LYS 154 478 2 0.068 H LYS 154 478 3 -3.287 N LYS 154 479 2 0.068 H LYS 154 479 3 -3.287 N LYS 154 480 2 0.068 H LYS 154 480 3 -3.287 N LYS 154 481 2 0.068 H LYS 154 481 3 -3.287 N LYS 154 482 2 0.031 H SER 81 483 2 0.031 H SER 81 484 2 0.031 H SER 81 485 2 0.031 H SER 81 486 2 0.031 H SER 81 487 2 0.031 H SER 81 488 2 0.031 H SER 81 489 2 0.031 H SER 81 490 2 0.031 H SER 81 491 2 0.031 H SER 81 492 2 0.031 H SER 81 493 2 0.031 H SER 81 494 2 0.031 H SER 81 495 2 0.031 H SER 81 496 2 0.031 H SER 81 650 2 0.625 H SER 44 650 3 5.017 N SER 44 651 2 0.625 H SER 44 651 3 5.017 N SER 44 652 2 0.625 H SER 44 652 3 5.017 N SER 44 653 2 0.625 H SER 44 653 3 5.017 N SER 44 654 2 0.625 H SER 44 654 3 5.017 N SER 44 655 2 0.625 H SER 44 655 3 5.017 N SER 44 656 2 0.625 H SER 44 656 3 5.017 N SER 44 657 2 0.625 H SER 44 657 3 5.017 N SER 44 658 2 0.625 H SER 44 658 3 5.017 N SER 44 728 2 -0.548 H GLN 173 728 3 -4.917 N GLN 173 729 2 -0.548 H GLN 173 729 3 -4.917 N GLN 173 730 2 -0.548 H GLN 173 730 3 -4.917 N GLN 173 731 2 -0.548 H GLN 173 731 3 -4.917 N GLN 173 732 2 -0.548 H GLN 173 732 3 -4.917 N GLN 173 733 2 -0.548 H GLN 173 733 3 -4.917 N GLN 173 734 2 -0.548 H GLN 173 734 3 -4.917 N GLN 173 735 2 -0.548 H GLN 173 735 3 -4.917 N GLN 173 736 2 -0.548 H GLN 173 736 3 -4.917 N GLN 173 737 2 -0.548 H GLN 173 737 3 -4.917 N GLN 173 738 2 -0.548 H GLN 173 738 3 -4.917 N GLN 173 739 2 -0.548 H GLN 173 739 3 -4.917 N GLN 173 979 2 -1.572 H SER 14 979 3 -8.295 N SER 14 980 2 -1.572 H SER 14 980 3 -8.295 N SER 14 981 2 -1.572 H SER 14 981 3 -8.295 N SER 14 982 2 -1.572 H SER 14 982 3 -8.295 N SER 14 983 2 -1.572 H SER 14 983 3 -8.295 N SER 14 984 2 -1.572 H SER 14 984 3 -8.295 N SER 14 985 2 -1.572 H SER 14 985 3 -8.295 N SER 14 986 2 -1.572 H SER 14 986 3 -8.295 N SER 14 987 2 -1.572 H SER 14 987 3 -8.295 N SER 14 988 2 -1.572 H SER 14 988 3 -8.295 N SER 14 989 2 -1.572 H SER 14 989 3 -8.295 N SER 14 990 2 -1.572 H SER 14 990 3 -8.295 N SER 14 991 2 -1.572 H SER 14 991 3 -8.295 N SER 14 992 2 -1.572 H SER 14 992 3 -8.295 N SER 14 993 2 -1.572 H SER 14 993 3 -8.295 N SER 14 1135 2 0.032 H ARG 137 1136 2 0.032 H ARG 137 1137 2 0.032 H ARG 137 1138 2 0.032 H ARG 137 1139 2 0.032 H ARG 137 1140 2 0.032 H ARG 137 1174 2 0.214 H THR 99 1174 3 -10.175 N THR 99 1175 2 0.214 H THR 99 1175 3 -10.175 N THR 99 1176 2 0.214 H THR 99 1176 3 -10.175 N THR 99 1177 2 0.214 H THR 99 1177 3 -10.175 N THR 99 1178 2 0.214 H THR 99 1178 3 -10.175 N THR 99 1179 2 0.214 H THR 99 1179 3 -10.175 N THR 99 1180 2 0.214 H THR 99 1180 3 -10.175 N THR 99 1181 2 0.214 H THR 99 1181 3 -10.175 N THR 99 1182 2 0.214 H THR 99 1182 3 -10.175 N THR 99 1183 2 0.214 H THR 99 1183 3 -10.175 N THR 99 1184 2 0.214 H THR 99 1184 3 -10.175 N THR 99 1185 2 0.214 H THR 99 1185 3 -10.175 N THR 99 1244 2 -0.822 H PHE 147 1244 3 -4.707 N PHE 147 1245 2 -0.822 H PHE 147 1245 3 -4.707 N PHE 147 1246 2 -0.822 H PHE 147 1246 3 -4.707 N PHE 147 1247 2 -0.822 H PHE 147 1247 3 -4.707 N PHE 147 1248 2 -0.822 H PHE 147 1248 3 -4.707 N PHE 147 1249 2 -0.822 H PHE 147 1249 3 -4.707 N PHE 147 1250 2 -0.822 H PHE 147 1250 3 -4.707 N PHE 147 1251 2 -0.347 H SER 11 1251 3 -1.331 N SER 11 1252 2 -0.347 H SER 11 1252 3 -1.331 N SER 11 1253 2 -0.347 H SER 11 1253 3 -1.331 N SER 11 1254 2 -0.347 H SER 11 1254 3 -1.331 N SER 11 1255 2 -0.347 H SER 11 1255 3 -1.331 N SER 11 1256 2 -0.347 H SER 11 1256 3 -1.331 N SER 11 1257 2 -0.347 H SER 11 1257 3 -1.331 N SER 11 1258 2 -0.347 H SER 11 1258 3 -1.331 N SER 11 1259 2 1.316 H ILE 63 1259 3 10.048 N ILE 63 1260 2 1.316 H ILE 63 1260 3 10.048 N ILE 63 1261 2 1.316 H ILE 63 1261 3 10.048 N ILE 63 1262 2 1.316 H ILE 63 1262 3 10.048 N ILE 63 1263 2 1.316 H ILE 63 1263 3 10.048 N ILE 63 1264 2 1.316 H ILE 63 1264 3 10.048 N ILE 63 1277 2 0.940 H ASN 120 1277 3 1.994 N ASN 120 1278 2 0.940 H ASN 120 1278 3 1.994 N ASN 120 1279 2 0.940 H ASN 120 1279 3 1.994 N ASN 120 1280 2 0.940 H ASN 120 1280 3 1.994 N ASN 120 1281 2 0.940 H ASN 120 1281 3 1.994 N ASN 120 1282 2 0.940 H ASN 120 1282 3 1.994 N ASN 120 1343 2 0.871 H TRP 135 1343 3 -1.624 N TRP 135 1347 2 0.871 H TRP 135 1347 3 -1.624 N TRP 135 1445 2 0.271 H CYS 153 1445 3 3.988 N CYS 153 1446 2 0.271 H CYS 153 1446 3 3.988 N CYS 153 1447 2 0.271 H CYS 153 1447 3 3.988 N CYS 153 1448 2 0.271 H CYS 153 1448 3 3.988 N CYS 153 1449 2 0.271 H CYS 153 1449 3 3.988 N CYS 153 1450 2 0.271 H CYS 153 1450 3 3.988 N CYS 153 1451 2 0.271 H CYS 153 1451 3 3.988 N CYS 153 1642 1 -0.633 HD22 ASN 162 1739 2 0.068 H LYS 154 1739 3 -3.287 N LYS 154 1740 2 0.068 H LYS 154 1740 3 -3.287 N LYS 154 1741 2 0.068 H LYS 154 1741 3 -3.287 N LYS 154 1742 2 -0.378 H SER 66 1742 3 1.009 N SER 66 1743 2 -0.378 H SER 66 1743 3 1.009 N SER 66 1748 2 1.316 H ILE 63 1748 3 10.048 N ILE 63 336 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 2 1907 -0.004 -0.004 0.135 0.011 20 0.030 3 1907 -0.047 0.251 42.891 3.156 206 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CB SER 11 64.615 64.213 0.402 3 CB ASN 19 40.435 40.907 0.476 5 CA VAL 22 59.544 59.034 0.510 4 CB PRO 29 32.958 33.007 41.446 3 CD1 ILE 32 14.376 14.352 41.386 3 CG2 VAL 34 22.362 22.063 41.111 14 CA THR 39 59.800 59.444 0.356 1 CG2 THR 39 22.145 22.188 41.453 12 CG1 ILE 42 18.921 27.525 8.605 11 CG1 VAL 43 20.278 62.357 42.079 1 HB3 GLN 51 1.589 1.543 0.046 2 CA ARG 52 54.398 54.073 0.325 2 CA LEU 55 52.162 51.803 0.359 7 CB CYS 62 34.506 34.408 6.526 7 HB2 CYS 62 2.793 2.917 0.135 5 CA ILE 63 59.891 59.280 0.611 17 HA ILE 63 5.916 5.878 0.038 17 CA VAL 64 59.737 59.347 0.390 3 CD LYS 68 28.875 29.207 0.332 6 CG1 VAL 71 22.430 21.831 0.688 24 CG1 VAL 75 24.354 23.473 0.881 6 CG2 THR 80 21.872 21.868 41.406 5 CD2 LEU 84 23.797 24.487 0.690 17 CD1 LEU 87 24.354 23.740 0.614 13 CA VAL 90 65.952 65.375 0.577 11 CB TYR 95 43.938 43.399 0.552 2 CD ARG 97 43.439 26.877 16.562 2 CG2 VAL 100 19.041 23.018 3.977 10 CD1 ILE 102 14.897 16.338 42.891 23 CG2 VAL 113 23.081 23.516 0.435 3 CB TYR 116 39.922 39.607 0.315 3 CA TRP 118 57.860 57.368 0.528 2 CD1 ILE 119 14.053 14.111 41.468 7 CA ASN 120 51.515 51.938 0.423 1 CD PRO 124 51.953 51.511 0.442 1 HA ASP 125 4.528 4.497 0.031 4 CA PHE 132 59.826 60.235 0.409 13 CD2 LEU 138 22.302 25.705 3.403 1 CB THR 146 69.657 69.264 0.393 5 CB CYS 153 27.504 27.454 41.360 12 40 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 123 3 0.472 CB ASN 19 124 3 0.472 CB ASN 19 125 3 0.476 CB ASN 19 151 3 41.446 CB PRO 29 327 2 -0.046 HB3 GLN 51 355 2 -0.038 HA ILE 63 355 3 -0.611 CA ILE 63 356 2 -0.038 HA ILE 63 356 3 -0.611 CA ILE 63 357 2 -0.038 HA ILE 63 357 3 -0.611 CA ILE 63 358 2 -0.038 HA ILE 63 358 3 -0.611 CA ILE 63 359 2 -0.038 HA ILE 63 359 3 -0.611 CA ILE 63 360 2 -0.038 HA ILE 63 360 3 -0.611 CA ILE 63 361 2 -0.038 HA ILE 63 361 3 -0.611 CA ILE 63 362 2 -0.038 HA ILE 63 362 3 -0.611 CA ILE 63 363 2 -0.038 HA ILE 63 363 3 -0.611 CA ILE 63 401 3 0.332 CD LYS 68 403 3 0.332 CD LYS 68 406 3 0.332 CD LYS 68 407 3 0.332 CD LYS 68 409 3 0.332 CD LYS 68 411 3 0.332 CD LYS 68 454 3 -0.688 CG1 VAL 71 455 3 -0.688 CG1 VAL 71 456 3 -0.688 CG1 VAL 71 457 3 -0.688 CG1 VAL 71 458 3 -0.688 CG1 VAL 71 459 3 -0.688 CG1 VAL 71 460 3 -0.688 CG1 VAL 71 461 3 -0.688 CG1 VAL 71 462 3 -0.688 CG1 VAL 71 463 3 -0.688 CG1 VAL 71 464 3 -0.688 CG1 VAL 71 465 3 -0.688 CG1 VAL 71 498 3 -0.881 CG1 VAL 75 499 3 -0.881 CG1 VAL 75 500 3 -0.881 CG1 VAL 75 501 3 -0.881 CG1 VAL 75 502 3 -0.881 CG1 VAL 75 503 3 -0.881 CG1 VAL 75 599 3 0.690 CD2 LEU 84 600 3 0.690 CD2 LEU 84 601 3 0.690 CD2 LEU 84 602 3 0.690 CD2 LEU 84 603 3 0.690 CD2 LEU 84 604 3 0.690 CD2 LEU 84 605 3 0.690 CD2 LEU 84 606 3 0.690 CD2 LEU 84 607 3 0.690 CD2 LEU 84 608 3 0.690 CD2 LEU 84 610 3 0.690 CD2 LEU 84 640 3 -0.614 CD1 LEU 87 704 3 3.977 CG2 VAL 100 705 3 3.977 CG2 VAL 100 706 3 3.977 CG2 VAL 100 707 3 3.977 CG2 VAL 100 708 3 3.977 CG2 VAL 100 709 3 3.977 CG2 VAL 100 710 3 3.977 CG2 VAL 100 711 3 3.977 CG2 VAL 100 712 3 3.977 CG2 VAL 100 713 3 3.977 CG2 VAL 100 738 3 1.517 CD1 ILE 102 742 3 1.517 CD1 ILE 102 859 3 0.435 CG2 VAL 113 860 3 0.435 CG2 VAL 113 861 3 0.435 CG2 VAL 113 897 3 -0.315 CB TYR 116 898 3 -0.315 CB TYR 116 899 3 -0.315 CB TYR 116 922 3 -0.528 CA TRP 118 923 3 0.423 CA ASN 120 941 2 -0.031 HA ASP 125 942 2 -0.031 HA ASP 125 943 2 -0.031 HA ASP 125 944 2 -0.031 HA ASP 125 956 3 0.409 CA PHE 132 957 3 0.409 CA PHE 132 958 3 0.409 CA PHE 132 959 3 0.409 CA PHE 132 960 3 0.409 CA PHE 132 961 3 0.409 CA PHE 132 962 3 0.409 CA PHE 132 963 3 0.409 CA PHE 132 964 3 0.409 CA PHE 132 965 3 0.409 CA PHE 132 966 3 0.409 CA PHE 132 967 3 0.409 CA PHE 132 1105 3 -0.393 CB THR 146 1106 3 -0.393 CB THR 146 1107 3 -0.393 CB THR 146 1108 3 -0.393 CB THR 146 1109 3 -0.393 CB THR 146 1192 3 41.360 CB CYS 153 1325 3 -0.390 CA VAL 64 1327 3 -0.390 CA VAL 64 1329 3 -0.442 CD PRO 124 1330 3 -0.402 CB SER 11 1332 3 -0.402 CB SER 11 1340 3 -0.510 CA VAL 22 1341 3 -0.510 CA VAL 22 1342 3 -0.510 CA VAL 22 1370 3 3.403 CD2 LEU 138 1430 3 41.386 CD1 ILE 32 1449 3 41.111 CG2 VAL 34 1473 3 -0.356 CA THR 39 1482 3 41.453 CG2 THR 39 1486 3 41.453 CG2 THR 39 1498 3 8.605 CG1 ILE 42 1499 3 8.605 CG1 ILE 42 1500 3 8.605 CG1 ILE 42 1501 3 8.605 CG1 ILE 42 1502 3 8.604 CG1 ILE 42 1503 3 8.604 CG1 ILE 42 1504 3 8.604 CG1 ILE 42 1505 3 8.604 CG1 ILE 42 1508 3 42.079 CG1 VAL 43 1575 2 -0.045 HB3 GLN 51 1580 3 -0.325 CA ARG 52 1581 3 -0.325 CA ARG 52 1582 3 -0.359 CA LEU 55 1583 3 -0.359 CA LEU 55 1584 3 -0.359 CA LEU 55 1585 3 -0.359 CA LEU 55 1586 3 -0.359 CA LEU 55 1587 3 -0.359 CA LEU 55 1588 3 -0.359 CA LEU 55 1639 2 0.124 HB2 CYS 62 1640 2 0.124 HB2 CYS 62 1641 2 0.124 HB2 CYS 62 1643 2 0.124 HB2 CYS 62 1644 3 -0.561 CA ILE 63 1645 3 -0.561 CA ILE 63 1646 3 -0.561 CA ILE 63 1647 3 -0.561 CA ILE 63 1648 3 -0.561 CA ILE 63 1649 3 -0.561 CA ILE 63 1650 3 -0.561 CA ILE 63 1651 3 -0.561 CA ILE 63 1748 3 -0.390 CA VAL 64 1767 3 -0.509 CG1 VAL 71 1768 3 -0.509 CG1 VAL 71 1769 3 -0.509 CG1 VAL 71 1770 3 -0.509 CG1 VAL 71 1771 3 -0.509 CG1 VAL 71 1772 3 -0.509 CG1 VAL 71 1773 3 -0.509 CG1 VAL 71 1774 3 -0.509 CG1 VAL 71 1775 3 -0.509 CG1 VAL 71 1776 3 -0.509 CG1 VAL 71 1777 3 -0.509 CG1 VAL 71 1778 3 -0.509 CG1 VAL 71 1809 3 41.406 CG2 THR 80 1816 2 -0.135 HB2 CYS 62 1816 3 6.526 CB CYS 62 1823 3 -0.577 CA VAL 90 1824 3 -0.577 CA VAL 90 1825 3 -0.577 CA VAL 90 1826 3 -0.577 CA VAL 90 1827 3 -0.577 CA VAL 90 1828 3 -0.577 CA VAL 90 1829 3 -0.577 CA VAL 90 1835 3 -0.573 CA VAL 90 1836 3 -0.573 CA VAL 90 1904 3 -0.526 CB TYR 95 1905 3 -0.552 CB TYR 95 1911 3 -16.562 CD ARG 97 1912 3 -16.562 CD ARG 97 1930 3 1.481 CD1 ILE 102 1933 3 1.481 CD1 ILE 102 1934 3 1.481 CD1 ILE 102 1937 3 1.481 CD1 ILE 102 1938 3 1.481 CD1 ILE 102 1939 3 42.891 CD1 ILE 102 1956 3 1.441 CD1 ILE 102 1957 3 1.441 CD1 ILE 102 1958 3 1.441 CD1 ILE 102 1960 3 1.441 CD1 ILE 102 1961 3 1.441 CD1 ILE 102 1962 3 1.441 CD1 ILE 102 1963 3 1.441 CD1 ILE 102 1965 3 1.441 CD1 ILE 102 1966 3 1.441 CD1 ILE 102 1967 3 1.441 CD1 ILE 102 1987 3 -0.455 CA TRP 118 2003 3 41.468 CD1 ILE 119 2138 3 8.604 CG1 ILE 42 2139 3 8.604 CG1 ILE 42 2140 3 8.604 CG1 ILE 42 2168 3 -0.577 CA VAL 90 2169 3 -0.577 CA VAL 90 2173 3 -0.614 CD1 LEU 87 2174 3 -0.614 CD1 LEU 87 2175 3 -0.614 CD1 LEU 87 2176 3 -0.614 CD1 LEU 87 2177 3 -0.614 CD1 LEU 87 2178 3 -0.614 CD1 LEU 87 2179 3 -0.614 CD1 LEU 87 2180 3 -0.614 CD1 LEU 87 2181 3 -0.614 CD1 LEU 87 2182 3 -0.614 CD1 LEU 87 2183 3 -0.614 CD1 LEU 87 2184 3 -0.614 CD1 LEU 87 2290 3 0.472 CB ASN 19 2291 3 0.472 CB ASN 19 2325 3 0.690 CD2 LEU 84 2326 3 0.690 CD2 LEU 84 2327 3 0.690 CD2 LEU 84 2328 3 0.690 CD2 LEU 84 2329 3 0.690 CD2 LEU 84 2330 3 0.690 CD2 LEU 84 2346 3 1.441 CD1 ILE 102 2347 3 1.441 CD1 ILE 102 2348 3 1.441 CD1 ILE 102 2349 3 1.517 CD1 ILE 102 2350 3 1.517 CD1 ILE 102 2382 3 -0.510 CA VAL 22 2385 3 0.409 CA PHE 132 2416 3 -0.402 CB SER 11 226 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 38 0.009 0.014 0.444 0.081 2 0.030 2 42 -0.007 -0.012 0.444 0.091 4 0.030 3 42 0.000 0.000 2.939 0.524 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 HIS 139 136.167 135.187 2.939 4 HE1 HIS 139 7.327 7.106 0.444 6 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 42 1 -0.225 HE1 HIS 139 42 2 -0.221 HE1 HIS 139 42 3 -0.980 CE1 HIS 139 648 1 0.444 HE1 HIS 139 648 2 0.444 HE1 HIS 139 648 3 2.939 CE1 HIS 139 665 2 -0.222 HE1 HIS 139 665 3 -0.980 CE1 HIS 139 690 2 -0.222 HE1 HIS 139 690 3 -0.980 CE1 HIS 139 10 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: 32.96 27.80 5.16 0.998 0.002 trans PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: 32.24 27.76 4.49 1.000 0.000 trans PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 8 s, f = 5.61713. Structure minimized in 7 s, f = 4.76029. Structure minimized in 8 s, f = 4.12891. Structure minimized in 7 s, f = 6.45351. Structure minimized in 8 s, f = 4.10621. Structure minimized in 9 s, f = 2.77463. Structure minimized in 6 s, f = 2.46132. Structure minimized in 10 s, f = 3.93361. Structure minimized in 7 s, f = 3.06293. Structure minimized in 8 s, f = 4.41831. Structure minimized in 7 s, f = 3.16780. Structure minimized in 9 s, f = 4.65197. Structure minimized in 7 s, f = 3.82603. Structure minimized in 7 s, f = 3.16478. Structure minimized in 8 s, f = 3.57470. Structure minimized in 8 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 8 s, f = 5.54980. Structure minimized in 7 s, f = 6.77945. Structure minimized in 8 s, f = 5.26811. Structure minimized in 8 s, f = 4.21259. Structure minimized in 6 s, f = 3.58504. Structure minimized in 9 s, f = 5.54098. Structure minimized in 8 s, f = 3.68780. Structure minimized in 7 s, f = 3.39807. Structure minimized in 7 s, f = 3.19954. Structure minimized in 9 s, f = 3.02514. Structure minimized in 7 s, f = 5.86823. Structure minimized in 7 s, f = 3.40485. Structure minimized in 6 s, f = 4.50323. Structure minimized in 8 s, f = 4.03138. Structure minimized in 7 s, f = 3.54384. Structure minimized in 7 s, f = 3.84446. Structure minimized in 7 s, f = 3.76985. Structure minimized in 7 s, f = 3.77972. Structure minimized in 7 s, f = 1.83043. Structure minimized in 7 s, f = 5.55058. Structure minimized in 7 s, f = 2.76405. Structure minimized in 8 s, f = 4.38612. Structure minimized in 7 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 7 s, f = 3.93287. Structure minimized in 8 s, f = 4.68917. Structure minimized in 10 s, f = 3.94471. Structure minimized in 8 s, f = 2.14316. Structure minimized in 8 s, f = 5.06843. Structure minimized in 7 s, f = 2.87036. Structure minimized in 7 s, f = 2.32681. Structure minimized in 10 s, f = 5.64584. Structure minimized in 7 s, f = 3.92429. Structure minimized in 7 s, f = 3.12728. Structure minimized in 8 s, f = 4.68513. Structure minimized in 5 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 8 s, f = 4.17883. Structure minimized in 8 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 8 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 7 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 7 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 9 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 7 s, f = 2.63823. Structure minimized in 8 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 7 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 96 s (0 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27660 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 27660 upper limits, 27660 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. - calibration: peaks select "** list=1" 1740 of 1740 peaks, 1740 of 1740 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1740 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. - calibration: peaks select "** list=2" 2150 of 3890 peaks, 2150 of 3890 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2150 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - calibration: peaks select "** list=3" 566 of 4456 peaks, 566 of 4456 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 566 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% - calibration: peaks select ** 4456 of 4456 peaks, 4456 of 4456 assignments selected. - noeassign: peaks select none 0 of 4456 peaks, 0 of 4456 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4456 peaks deleted. - noeassign: peaks select "! *, *" 4456 of 4456 peaks, 4456 of 4456 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 1971 upper limits added, 2/42 at lower/upper bound, average 4.00 A. - noeassign: distance unique 118 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 506 of 1853 distance constraints, 1579 of 4580 assignments selected. - noeassign: distance combine sort=individual equal 506 constraints: 2 unchanged, 504 combined, 0 deleted. - noeassign: distance select "*, *" 1853 of 1853 distance constraints, 6152 of 6152 assignments selected. - noeassign: distance multiple 554 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1299 upper limits, 5002 assignments. - noeassign: caltab Distance bounds: -2.99 A: 36 2.8% 3.00-3.99 A: 835 64.3% 4.00-4.99 A: 394 30.3% 5.00-5.99 A: 34 2.6% 6.00- A: 0 0.0% All: 1299 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 1299 upper limits, 5002 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 80 s, f = 557.186. Structure annealed in 87 s, f = 380.959. Structure annealed in 87 s, f = 488.588. Structure annealed in 90 s, f = 572.800. Structure annealed in 89 s, f = 496.864. Structure annealed in 88 s, f = 562.281. Structure annealed in 88 s, f = 626.353. Structure annealed in 88 s, f = 485.316. Structure annealed in 87 s, f = 365.240. Structure annealed in 85 s, f = 531.897. Structure annealed in 76 s, f = 384.249. Structure annealed in 87 s, f = 425.746. Structure annealed in 88 s, f = 497.957. Structure annealed in 87 s, f = 529.697. Structure annealed in 87 s, f = 439.614. Structure annealed in 87 s, f = 398.150. Structure annealed in 87 s, f = 427.047. Structure annealed in 87 s, f = 420.547. Structure annealed in 88 s, f = 499.816. Structure annealed in 71 s, f = 516.640. Structure annealed in 69 s, f = 485.080. Structure annealed in 89 s, f = 542.616. Structure annealed in 87 s, f = 333.907. Structure annealed in 88 s, f = 499.353. Structure annealed in 88 s, f = 402.161. Structure annealed in 90 s, f = 524.097. Structure annealed in 88 s, f = 437.307. Structure annealed in 89 s, f = 507.331. Structure annealed in 88 s, f = 395.287. Structure annealed in 87 s, f = 367.105. Structure annealed in 87 s, f = 464.417. Structure annealed in 87 s, f = 497.487. Structure annealed in 87 s, f = 521.097. Structure annealed in 86 s, f = 410.346. Structure annealed in 86 s, f = 446.225. Structure annealed in 84 s, f = 416.612. Structure annealed in 88 s, f = 464.372. Structure annealed in 69 s, f = 349.403. Structure annealed in 72 s, f = 485.453. Structure annealed in 87 s, f = 382.975. Structure annealed in 89 s, f = 466.869. Structure annealed in 87 s, f = 503.909. Structure annealed in 92 s, f = 579.982. Structure annealed in 86 s, f = 425.222. Structure annealed in 86 s, f = 333.724. Structure annealed in 88 s, f = 426.434. Structure annealed in 89 s, f = 534.520. Structure annealed in 87 s, f = 405.216. Structure annealed in 87 s, f = 473.673. Structure annealed in 89 s, f = 431.257. Structure annealed in 90 s, f = 456.723. Structure annealed in 86 s, f = 444.379. Structure annealed in 87 s, f = 478.537. Structure annealed in 72 s, f = 478.377. Structure annealed in 92 s, f = 631.028. Structure annealed in 71 s, f = 496.740. Structure annealed in 86 s, f = 517.238. Structure annealed in 88 s, f = 474.701. Structure annealed in 87 s, f = 430.269. Structure annealed in 87 s, f = 443.925. Structure annealed in 86 s, f = 467.952. Structure annealed in 89 s, f = 392.327. Structure annealed in 89 s, f = 407.390. Structure annealed in 89 s, f = 462.790. Structure annealed in 91 s, f = 555.641. Structure annealed in 71 s, f = 455.987. Structure annealed in 68 s, f = 394.163. Structure annealed in 86 s, f = 425.883. Structure annealed in 86 s, f = 406.102. Structure annealed in 88 s, f = 457.538. Structure annealed in 87 s, f = 448.239. Structure annealed in 89 s, f = 505.165. Structure annealed in 88 s, f = 551.597. Structure annealed in 87 s, f = 391.485. Structure annealed in 90 s, f = 426.518. Structure annealed in 88 s, f = 432.044. Structure annealed in 89 s, f = 477.944. Structure annealed in 86 s, f = 398.110. Structure annealed in 89 s, f = 505.845. Structure annealed in 89 s, f = 471.944. Structure annealed in 86 s, f = 415.119. Structure annealed in 85 s, f = 429.437. Structure annealed in 93 s, f = 476.424. Structure annealed in 71 s, f = 475.219. Structure annealed in 70 s, f = 408.692. Structure annealed in 87 s, f = 409.894. Structure annealed in 85 s, f = 305.710. Structure annealed in 91 s, f = 456.168. Structure annealed in 94 s, f = 572.650. Structure annealed in 89 s, f = 535.984. Structure annealed in 89 s, f = 402.867. Structure annealed in 87 s, f = 511.742. Structure annealed in 94 s, f = 454.981. Structure annealed in 67 s, f = 418.442. Structure annealed in 69 s, f = 509.460. Structure annealed in 72 s, f = 512.785. Structure annealed in 72 s, f = 417.299. Structure annealed in 88 s, f = 530.246. Structure annealed in 86 s, f = 457.183. Structure annealed in 78 s, f = 459.098. 100 structures finished in 1012 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 305.71 11 0.1249 2.57 226 147.2 0.72 11317.6604 57.35 2 333.72 16 0.1357 2.64 285 169.1 0.92 11116.2158 52.76 3 333.91 14 0.1312 2.75 260 154.5 0.79 10418.5842 63.81 4 349.40 18 0.1411 2.70 243 145.1 0.83 10818.0388 61.76 5 365.24 17 0.1323 2.60 343 196.4 0.86 10118.1994 72.67 6 367.11 17 0.1460 3.26 306 175.8 0.84 10416.0738 78.46 7 380.96 20 0.1370 2.75 280 180.3 0.91 11119.7408 66.23 8 382.98 16 0.1404 3.12 270 165.2 0.85 11020.1797 93.68 9 384.25 19 0.1407 2.87 335 196.8 0.86 10818.3358 70.04 10 391.48 19 0.1458 2.66 346 196.9 0.87 10417.7820 90.75 11 392.33 15 0.1486 4.51 339 191.8 0.88 10417.4160 78.81 12 394.16 24 0.1525 2.94 293 168.3 0.80 10917.4192 74.57 13 395.29 16 0.1500 4.02 279 160.4 0.79 10618.8241 62.98 14 398.11 21 0.1465 2.85 318 186.0 0.91 11118.1742 73.01 15 398.15 12 0.1378 3.67 325 190.4 0.82 11920.9801 88.22 16 402.16 20 0.1457 2.80 332 186.8 0.88 11519.3853 62.00 17 402.87 20 0.1483 2.86 340 196.4 0.89 10617.7112 72.77 18 405.22 21 0.1470 3.08 353 196.8 0.90 10818.0566100.57 19 406.10 21 0.1485 3.44 349 195.2 1.02 10317.3910 55.77 20 407.39 17 0.1445 2.89 301 176.5 0.95 10820.2875 88.55 Ave 379.83 18 0.1422 3.05 306 178.8 0.86 10818.3228 73.24 +/- 27.92 3 0.0070 0.50 37 17.0 0.06 4 1.2475 13.19 Min 305.71 11 0.1249 2.57 226 145.1 0.72 10116.0738 52.76 Max 407.39 24 0.1525 4.51 353 196.9 1.02 11920.9801100.57 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: 1062 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. 2150 of 3890 peaks, 2150 of 3890 assignments selected. Volume of 2150 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4456 peaks, 566 of 4456 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4456 of 4456 peaks, 4456 of 4456 assignments selected. 0 of 4456 peaks, 0 of 4456 assignments selected. Assignment of 4456 peaks deleted. 4456 of 4456 peaks, 4456 of 4456 assignments selected. Distance constraint file "cycle1.upl" read, 1299 upper limits, 5002 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2104 upper limits added, 3/42 at lower/upper bound, average 3.97 A. 364 duplicate distance constraints deleted. 474 of 1740 distance constraints, 546 of 2069 assignments selected. 474 constraints: 2 unchanged, 472 combined, 0 deleted. 1740 of 1740 distance constraints, 2612 of 2612 assignments selected. 467 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1273 upper limits, 2055 assignments. Distance bounds: -2.99 A: 52 4.1% 3.00-3.99 A: 840 66.0% 4.00-4.99 A: 348 27.3% 5.00-5.99 A: 33 2.6% 6.00- A: 0 0.0% All: 1273 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 1273 upper limits, 2055 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 254.746. Structure annealed in 61 s, f = 262.536. Structure annealed in 62 s, f = 164.775. Structure annealed in 63 s, f = 147.354. Structure annealed in 64 s, f = 339.321. Structure annealed in 62 s, f = 174.771. Structure annealed in 61 s, f = 169.517. Structure annealed in 61 s, f = 206.743. Structure annealed in 60 s, f = 174.041. Structure annealed in 58 s, f = 141.543. Structure annealed in 55 s, f = 162.674. Structure annealed in 62 s, f = 149.190. Structure annealed in 59 s, f = 193.169. Structure annealed in 60 s, f = 136.824. Structure annealed in 60 s, f = 175.097. Structure annealed in 63 s, f = 234.821. Structure annealed in 62 s, f = 192.088. Structure annealed in 60 s, f = 185.426. Structure annealed in 61 s, f = 167.839. Structure annealed in 57 s, f = 173.939. Structure annealed in 60 s, f = 195.134. Structure annealed in 61 s, f = 186.182. Structure annealed in 60 s, f = 192.755. Structure annealed in 62 s, f = 221.591. Structure annealed in 63 s, f = 208.861. Structure annealed in 62 s, f = 193.530. Structure annealed in 62 s, f = 188.435. Structure annealed in 56 s, f = 161.078. Structure annealed in 62 s, f = 217.870. Structure annealed in 60 s, f = 163.422. Structure annealed in 61 s, f = 203.104. Structure annealed in 62 s, f = 303.732. Structure annealed in 63 s, f = 191.393. Structure annealed in 62 s, f = 179.421. Structure annealed in 55 s, f = 175.389. Structure annealed in 61 s, f = 217.427. Structure annealed in 61 s, f = 223.817. Structure annealed in 62 s, f = 227.026. Structure annealed in 60 s, f = 228.200. Structure annealed in 63 s, f = 211.810. Structure annealed in 60 s, f = 143.525. Structure annealed in 62 s, f = 171.000. Structure annealed in 59 s, f = 212.139. Structure annealed in 59 s, f = 225.925. Structure annealed in 63 s, f = 193.602. Structure annealed in 63 s, f = 232.655. Structure annealed in 54 s, f = 129.952. Structure annealed in 61 s, f = 200.373. Structure annealed in 61 s, f = 135.188. Structure annealed in 60 s, f = 172.467. Structure annealed in 61 s, f = 200.372. Structure annealed in 61 s, f = 192.499. Structure annealed in 60 s, f = 194.218. Structure annealed in 59 s, f = 172.797. Structure annealed in 60 s, f = 177.251. Structure annealed in 51 s, f = 185.994. Structure annealed in 61 s, f = 207.385. Structure annealed in 51 s, f = 184.602. Structure annealed in 64 s, f = 190.074. Structure annealed in 59 s, f = 164.670. Structure annealed in 60 s, f = 148.280. Structure annealed in 61 s, f = 192.840. Structure annealed in 59 s, f = 163.792. Structure annealed in 58 s, f = 190.678. Structure annealed in 61 s, f = 143.496. Structure annealed in 63 s, f = 219.082. Structure annealed in 51 s, f = 214.558. Structure annealed in 50 s, f = 246.849. Structure annealed in 61 s, f = 231.722. Structure annealed in 63 s, f = 134.996. Structure annealed in 60 s, f = 158.676. Structure annealed in 66 s, f = 224.045. Structure annealed in 61 s, f = 221.837. Structure annealed in 61 s, f = 190.705. Structure annealed in 62 s, f = 250.719. Structure annealed in 66 s, f = 141.382. Structure annealed in 63 s, f = 196.467. Structure annealed in 62 s, f = 187.953. Structure annealed in 59 s, f = 166.807. Structure annealed in 60 s, f = 183.503. Structure annealed in 62 s, f = 137.734. Structure annealed in 71 s, f = 297.587. Structure annealed in 62 s, f = 228.604. Structure annealed in 71 s, f = 198.156. Structure annealed in 51 s, f = 200.811. Structure annealed in 50 s, f = 201.365. Structure annealed in 61 s, f = 174.987. Structure annealed in 62 s, f = 160.613. Structure annealed in 60 s, f = 211.358. Structure annealed in 59 s, f = 235.654. Structure annealed in 60 s, f = 244.035. Structure annealed in 61 s, f = 217.446. Structure annealed in 72 s, f = 158.790. Structure annealed in 68 s, f = 172.312. Structure annealed in 61 s, f = 221.479. Structure annealed in 62 s, f = 213.718. Structure annealed in 61 s, f = 181.024. Structure annealed in 59 s, f = 272.400. Structure annealed in 51 s, f = 172.948. Structure annealed in 50 s, f = 215.819. 100 structures finished in 680 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 129.95 18 0.1334 1.74 86 65.3 0.50 7011.2759 42.22 2 135.00 22 0.1396 1.67 110 81.1 0.64 74 9.4511 39.62 3 135.19 22 0.1372 2.03 109 74.7 0.67 7010.4166 49.88 4 136.82 22 0.1370 1.71 100 74.4 0.58 7511.0210 47.99 5 137.73 25 0.1431 1.73 113 83.4 0.75 74 9.1140 32.06 6 141.38 27 0.1506 2.29 114 77.3 0.49 73 8.9715 43.09 7 141.54 24 0.1336 1.69 97 68.6 0.62 8112.3885 62.75 8 143.50 26 0.1483 2.22 96 77.2 1.02 68 9.5762 33.53 9 143.52 25 0.1447 2.01 120 80.0 0.54 7910.3594 47.95 10 147.35 30 0.1449 2.41 104 75.4 0.68 7311.1435 55.45 11 148.28 25 0.1435 2.51 109 76.5 0.61 7511.3679 59.57 12 149.19 23 0.1490 1.91 141 93.1 0.69 77 9.4575 34.00 13 158.68 27 0.1544 2.12 100 80.8 0.71 8410.8752 35.71 14 158.79 32 0.1496 1.83 113 80.5 0.59 7111.7426 45.45 15 160.61 27 0.1524 2.10 139 92.3 0.61 8210.7633 43.69 16 161.08 24 0.1494 1.89 129 92.9 0.63 8411.3290 43.20 17 162.67 30 0.1519 1.87 134 89.6 0.64 8811.2017 53.00 18 163.42 27 0.1450 1.70 109 79.7 0.73 8212.9326 53.62 19 163.79 24 0.1491 1.97 106 71.3 0.60 8113.1226 52.46 20 164.67 25 0.1443 1.58 107 81.8 0.56 8414.0944109.36 Ave 149.16 25 0.1451 1.95 112 79.8 0.64 7711.0302 49.23 +/- 11.25 3 0.0060 0.26 14 7.5 0.11 6 1.3409 16.14 Min 129.95 18 0.1334 1.58 86 65.3 0.49 68 8.9715 32.06 Max 164.67 32 0.1544 2.51 141 93.1 1.02 8814.0944109.36 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: 727 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. 2150 of 3890 peaks, 2150 of 3890 assignments selected. Volume of 2150 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4456 peaks, 566 of 4456 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4456 of 4456 peaks, 4456 of 4456 assignments selected. 0 of 4456 peaks, 0 of 4456 assignments selected. Assignment of 4456 peaks deleted. 4456 of 4456 peaks, 4456 of 4456 assignments selected. Distance constraint file "cycle2.upl" read, 1273 upper limits, 2055 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2019 upper limits added, 3/38 at lower/upper bound, average 3.96 A. 374 duplicate distance constraints deleted. 461 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1184 upper limits, 1355 assignments. Distance bounds: -2.99 A: 46 3.9% 3.00-3.99 A: 582 49.2% 4.00-4.99 A: 474 40.0% 5.00-5.99 A: 81 6.8% 6.00- A: 0 0.0% All: 1184 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 1184 upper limits, 1355 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 53 s, f = 196.835. Structure annealed in 60 s, f = 193.883. Structure annealed in 58 s, f = 225.450. Structure annealed in 59 s, f = 181.510. Structure annealed in 57 s, f = 187.252. Structure annealed in 59 s, f = 210.008. Structure annealed in 61 s, f = 190.052. Structure annealed in 61 s, f = 223.185. Structure annealed in 59 s, f = 152.065. Structure annealed in 57 s, f = 200.885. Structure annealed in 59 s, f = 220.662. Structure annealed in 59 s, f = 199.020. Structure annealed in 61 s, f = 227.522. Structure annealed in 57 s, f = 231.666. Structure annealed in 53 s, f = 259.473. Structure annealed in 60 s, f = 264.084. Structure annealed in 58 s, f = 218.603. Structure annealed in 58 s, f = 185.054. Structure annealed in 59 s, f = 236.679. Structure annealed in 54 s, f = 210.140. Structure annealed in 60 s, f = 240.018. Structure annealed in 59 s, f = 232.984. Structure annealed in 59 s, f = 258.685. Structure annealed in 59 s, f = 199.374. Structure annealed in 61 s, f = 263.661. Structure annealed in 60 s, f = 185.075. Structure annealed in 60 s, f = 164.465. Structure annealed in 56 s, f = 245.883. Structure annealed in 61 s, f = 264.164. Structure annealed in 60 s, f = 299.230. Structure annealed in 59 s, f = 197.562. Structure annealed in 58 s, f = 140.305. Structure annealed in 59 s, f = 233.412. Structure annealed in 59 s, f = 210.766. Structure annealed in 59 s, f = 167.544. Structure annealed in 60 s, f = 261.485. Structure annealed in 58 s, f = 212.267. Structure annealed in 54 s, f = 208.789. Structure annealed in 56 s, f = 252.647. Structure annealed in 59 s, f = 208.910. Structure annealed in 59 s, f = 185.315. Structure annealed in 62 s, f = 326.564. Structure annealed in 59 s, f = 213.587. Structure annealed in 60 s, f = 254.408. Structure annealed in 59 s, f = 222.970. Structure annealed in 59 s, f = 122.889. Structure annealed in 63 s, f = 317.792. Structure annealed in 52 s, f = 304.807. Structure annealed in 60 s, f = 180.253. Structure annealed in 61 s, f = 207.187. Structure annealed in 61 s, f = 203.833. Structure annealed in 56 s, f = 167.361. Structure annealed in 60 s, f = 237.005. Structure annealed in 64 s, f = 178.815. Structure annealed in 61 s, f = 255.857. Structure annealed in 65 s, f = 289.405. Structure annealed in 55 s, f = 209.076. Structure annealed in 55 s, f = 217.017. Structure annealed in 57 s, f = 157.954. Structure annealed in 59 s, f = 240.608. Structure annealed in 57 s, f = 194.436. Structure annealed in 61 s, f = 257.872. Structure annealed in 60 s, f = 214.613. Structure annealed in 60 s, f = 231.822. Structure annealed in 70 s, f = 256.613. Structure annealed in 68 s, f = 193.036. Structure annealed in 56 s, f = 266.074. Structure annealed in 54 s, f = 169.296. Structure annealed in 59 s, f = 214.459. Structure annealed in 57 s, f = 261.772. Structure annealed in 58 s, f = 196.812. Structure annealed in 58 s, f = 196.884. Structure annealed in 59 s, f = 250.524. Structure annealed in 60 s, f = 206.730. Structure annealed in 69 s, f = 226.212. Structure annealed in 71 s, f = 152.633. Structure annealed in 52 s, f = 159.199. Structure annealed in 59 s, f = 174.846. Structure annealed in 58 s, f = 190.824. Structure annealed in 59 s, f = 242.314. Structure annealed in 55 s, f = 138.123. Structure annealed in 60 s, f = 207.319. Structure annealed in 59 s, f = 245.749. Structure annealed in 59 s, f = 227.366. Structure annealed in 71 s, f = 283.605. Structure annealed in 73 s, f = 243.630. Structure annealed in 52 s, f = 172.341. Structure annealed in 60 s, f = 237.256. Structure annealed in 58 s, f = 144.145. Structure annealed in 61 s, f = 168.242. Structure annealed in 61 s, f = 287.262. Structure annealed in 61 s, f = 296.535. Structure annealed in 60 s, f = 202.555. Structure annealed in 75 s, f = 227.002. Structure annealed in 50 s, f = 122.624. Structure annealed in 53 s, f = 241.764. Structure annealed in 50 s, f = 191.485. Structure annealed in 50 s, f = 235.534. Structure annealed in 48 s, f = 189.810. Structure annealed in 65 s, f = 283.664. 100 structures finished in 674 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 122.62 73 0.1755 1.42 120 81.5 0.55 77 7.7805 31.80 2 122.89 71 0.1782 1.55 103 76.4 0.66 70 7.5797 32.30 3 138.12 71 0.1823 1.76 132 86.4 0.67 75 9.1213 34.06 4 140.31 77 0.1899 1.77 112 82.0 0.78 72 8.3511 30.21 5 144.15 71 0.1839 2.39 113 80.3 0.77 7710.4299 48.54 6 152.07 81 0.1895 1.69 136 98.8 0.70 72 9.5908 36.04 7 152.63 72 0.1853 1.69 114 91.7 0.61 9411.1927 43.71 8 157.95 72 0.1914 2.14 164 105.7 0.56 77 9.6643 34.80 9 159.20 91 0.2006 1.68 135 88.4 0.65 68 9.4029 33.34 10 164.47 66 0.1784 1.70 133 93.2 0.64 8413.1938 62.99 11 167.36 80 0.2032 1.74 140 92.8 0.68 8310.3716 42.90 12 167.54 72 0.1871 1.72 134 99.8 0.50 7812.6925 57.30 13 168.24 70 0.1800 1.81 140 98.4 0.62 9013.3112 56.47 14 169.30 84 0.2036 2.28 131 88.8 0.72 7910.6467 44.56 15 172.34 74 0.2025 2.25 162 103.1 0.69 88 9.8645 50.85 16 174.85 79 0.1974 2.31 158 102.2 0.71 8911.5138 44.78 17 178.82 78 0.2033 1.79 192 110.4 0.81 8510.1920 43.94 18 180.25 88 0.2022 1.96 166 107.9 0.67 8511.2370 41.00 19 181.51 88 0.2080 2.14 151 96.6 0.70 7511.1458 59.56 20 185.05 93 0.2154 2.33 157 102.4 0.75 8010.0107 39.19 Ave 159.98 78 0.1929 1.91 140 94.3 0.67 8010.3647 43.42 +/- 18.06 8 0.0112 0.28 22 9.5 0.08 7 1.5495 9.66 Min 122.62 66 0.1755 1.42 103 76.4 0.50 68 7.5797 30.21 Max 185.05 93 0.2154 2.39 192 110.4 0.81 9413.3112 62.99 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: 720 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. 2150 of 3890 peaks, 2150 of 3890 assignments selected. Volume of 2150 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4456 peaks, 566 of 4456 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4456 of 4456 peaks, 4456 of 4456 assignments selected. 0 of 4456 peaks, 0 of 4456 assignments selected. Assignment of 4456 peaks deleted. 4456 of 4456 peaks, 4456 of 4456 assignments selected. Distance constraint file "cycle3.upl" read, 1184 upper limits, 1355 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2028 upper limits added, 2/95 at lower/upper bound, average 4.11 A. 382 duplicate distance constraints deleted. 467 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1179 upper limits, 1343 assignments. Distance bounds: -2.99 A: 38 3.2% 3.00-3.99 A: 444 37.7% 4.00-4.99 A: 507 43.0% 5.00-5.99 A: 189 16.0% 6.00- A: 0 0.0% All: 1179 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 1179 upper limits, 1343 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 52 s, f = 37.5319. Structure annealed in 58 s, f = 59.0693. Structure annealed in 57 s, f = 52.0407. Structure annealed in 56 s, f = 87.9557. Structure annealed in 58 s, f = 80.0889. Structure annealed in 57 s, f = 49.9374. Structure annealed in 58 s, f = 133.914. Structure annealed in 57 s, f = 81.6322. Structure annealed in 58 s, f = 101.938. Structure annealed in 55 s, f = 123.032. Structure annealed in 48 s, f = 34.5801. Structure annealed in 56 s, f = 93.9711. Structure annealed in 57 s, f = 49.1787. Structure annealed in 58 s, f = 116.782. Structure annealed in 56 s, f = 110.353. Structure annealed in 55 s, f = 32.3109. Structure annealed in 57 s, f = 65.5536. Structure annealed in 56 s, f = 58.1464. Structure annealed in 58 s, f = 134.615. Structure annealed in 48 s, f = 71.8850. Structure annealed in 47 s, f = 173.157. Structure annealed in 57 s, f = 38.2894. Structure annealed in 56 s, f = 43.9283. Structure annealed in 55 s, f = 48.1720. Structure annealed in 56 s, f = 70.4126. Structure annealed in 56 s, f = 54.6142. Structure annealed in 58 s, f = 119.400. Structure annealed in 54 s, f = 49.7485. Structure annealed in 57 s, f = 110.747. Structure annealed in 58 s, f = 157.563. Structure annealed in 58 s, f = 62.8536. Structure annealed in 57 s, f = 104.098. Structure annealed in 57 s, f = 96.0442. Structure annealed in 57 s, f = 66.0264. Structure annealed in 58 s, f = 82.7972. Structure annealed in 57 s, f = 153.008. Structure annealed in 54 s, f = 48.2175. Structure annealed in 47 s, f = 100.200. Structure annealed in 48 s, f = 113.825. Structure annealed in 62 s, f = 130.467. Structure annealed in 56 s, f = 56.3941. Structure annealed in 58 s, f = 166.688. Structure annealed in 58 s, f = 95.5483. Structure annealed in 60 s, f = 55.5683. Structure annealed in 57 s, f = 112.415. Structure annealed in 57 s, f = 83.3027. Structure annealed in 59 s, f = 150.643. Structure annealed in 57 s, f = 85.6284. Structure annealed in 57 s, f = 90.8133. Structure annealed in 54 s, f = 28.4659. Structure annealed in 57 s, f = 63.3605. Structure annealed in 58 s, f = 112.042. Structure annealed in 64 s, f = 70.7991. Structure annealed in 57 s, f = 140.310. Structure annealed in 63 s, f = 83.3859. Structure annealed in 48 s, f = 105.931. Structure annealed in 48 s, f = 88.8798. Structure annealed in 56 s, f = 67.2496. Structure annealed in 58 s, f = 92.3882. Structure annealed in 57 s, f = 66.6224. Structure annealed in 58 s, f = 88.7982. Structure annealed in 58 s, f = 62.7942. Structure annealed in 57 s, f = 112.061. Structure annealed in 69 s, f = 100.159. Structure annealed in 68 s, f = 77.5500. Structure annealed in 47 s, f = 45.1182. Structure annealed in 49 s, f = 161.184. Structure annealed in 57 s, f = 79.9935. Structure annealed in 58 s, f = 125.684. Structure annealed in 58 s, f = 150.012. Structure annealed in 58 s, f = 144.861. Structure annealed in 58 s, f = 104.687. Structure annealed in 56 s, f = 28.7961. Structure annealed in 70 s, f = 114.820. Structure annealed in 68 s, f = 108.977. Structure annealed in 58 s, f = 145.724. Structure annealed in 56 s, f = 73.5256. Structure annealed in 57 s, f = 91.8380. Structure annealed in 57 s, f = 110.382. Structure annealed in 55 s, f = 107.489. Structure annealed in 54 s, f = 48.0455. Structure annealed in 45 s, f = 54.2543. Structure annealed in 47 s, f = 162.609. Structure annealed in 66 s, f = 27.1796. Structure annealed in 68 s, f = 85.5231. Structure annealed in 57 s, f = 40.0109. Structure annealed in 57 s, f = 106.329. Structure annealed in 57 s, f = 56.6908. Structure annealed in 57 s, f = 47.2958. Structure annealed in 59 s, f = 96.7071. Structure annealed in 55 s, f = 38.5321. Structure annealed in 72 s, f = 156.345. Structure annealed in 67 s, f = 75.2138. Structure annealed in 59 s, f = 112.375. Structure annealed in 59 s, f = 132.595. Structure annealed in 56 s, f = 113.000. Structure annealed in 58 s, f = 150.636. Structure annealed in 59 s, f = 122.839. Structure annealed in 57 s, f = 69.9814. Structure annealed in 45 s, f = 61.6190. 100 structures finished in 641 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 27.18 21 0.0620 0.96 36 36.3 0.44 33 5.0803 22.25 2 28.47 24 0.0682 1.12 30 33.6 0.52 41 5.2856 23.34 3 28.80 27 0.0672 0.90 32 39.5 0.39 37 4.9613 21.54 4 32.31 25 0.0669 1.16 46 42.3 0.39 38 5.5151 22.52 5 34.58 35 0.0747 1.26 42 45.7 0.51 38 4.9439 20.12 6 37.53 29 0.0805 1.53 42 44.9 0.40 40 5.5413 23.40 7 38.29 32 0.0734 1.68 48 44.0 0.53 39 6.3180 31.61 8 38.53 36 0.0750 1.37 49 44.6 0.54 47 6.1431 28.66 9 40.01 31 0.0794 1.21 49 48.5 0.52 48 5.9256 25.87 10 43.93 49 0.0948 1.48 49 45.0 0.42 36 5.6777 27.49 11 45.12 38 0.0870 2.01 57 50.5 0.46 44 6.2132 37.11 12 47.30 48 0.0842 1.34 62 53.9 0.47 57 6.5964 23.81 13 48.05 44 0.0956 1.83 54 48.4 0.62 40 5.6484 27.83 14 48.17 47 0.0976 1.79 56 46.6 0.47 42 5.9535 33.76 15 48.22 50 0.0938 1.71 66 47.8 0.48 49 6.1637 37.32 16 49.18 49 0.0919 1.37 43 44.5 0.44 53 7.3150 37.10 17 49.75 53 0.0985 1.60 60 48.8 0.45 48 6.1910 25.60 18 49.94 49 0.0928 1.33 51 50.0 0.66 47 6.7913 30.27 19 52.04 41 0.0953 1.89 56 51.3 0.53 47 6.7049 40.87 20 54.25 56 0.0956 1.42 65 54.9 0.46 50 7.2483 31.72 Ave 42.08 39 0.0837 1.45 50 46.0 0.49 44 6.0109 28.61 +/- 8.23 11 0.0118 0.30 10 5.2 0.07 6 0.6792 5.98 Min 27.18 21 0.0620 0.90 30 33.6 0.39 33 4.9439 20.12 Max 54.25 56 0.0985 2.01 66 54.9 0.66 57 7.3150 40.87 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: 686 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. 2150 of 3890 peaks, 2150 of 3890 assignments selected. Volume of 2150 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4456 peaks, 566 of 4456 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4456 of 4456 peaks, 4456 of 4456 assignments selected. 0 of 4456 peaks, 0 of 4456 assignments selected. Assignment of 4456 peaks deleted. 4456 of 4456 peaks, 4456 of 4456 assignments selected. Distance constraint file "cycle4.upl" read, 1179 upper limits, 1343 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1988 upper limits added, 1/96 at lower/upper bound, average 4.11 A. 399 duplicate distance constraints deleted. 458 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1131 upper limits, 1240 assignments. Distance bounds: -2.99 A: 41 3.6% 3.00-3.99 A: 419 37.0% 4.00-4.99 A: 466 41.2% 5.00-5.99 A: 204 18.0% 6.00- A: 0 0.0% All: 1131 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 1131 upper limits, 1240 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 44 s, f = 50.2481. Structure annealed in 57 s, f = 88.6838. Structure annealed in 54 s, f = 90.9497. Structure annealed in 56 s, f = 27.4127. Structure annealed in 56 s, f = 98.1895. Structure annealed in 55 s, f = 81.6842. Structure annealed in 54 s, f = 69.6481. Structure annealed in 58 s, f = 176.752. Structure annealed in 56 s, f = 65.8386. Structure annealed in 46 s, f = 10.5522. Structure annealed in 56 s, f = 96.8452. Structure annealed in 56 s, f = 58.9157. Structure annealed in 53 s, f = 33.5302. Structure annealed in 56 s, f = 76.4729. Structure annealed in 57 s, f = 48.7800. Structure annealed in 57 s, f = 88.9655. Structure annealed in 54 s, f = 29.2404. Structure annealed in 54 s, f = 12.0846. Structure annealed in 48 s, f = 71.7851. Structure annealed in 50 s, f = 21.3115. Structure annealed in 56 s, f = 86.7327. Structure annealed in 55 s, f = 15.0570. Structure annealed in 57 s, f = 98.5579. Structure annealed in 55 s, f = 71.2095. Structure annealed in 56 s, f = 87.4816. Structure annealed in 58 s, f = 89.3862. Structure annealed in 59 s, f = 105.135. Structure annealed in 55 s, f = 27.5273. Structure annealed in 48 s, f = 80.7287. Structure annealed in 56 s, f = 63.2143. Structure annealed in 56 s, f = 30.9948. Structure annealed in 54 s, f = 12.8072. Structure annealed in 55 s, f = 62.2126. Structure annealed in 57 s, f = 119.273. Structure annealed in 61 s, f = 228.302. Structure annealed in 56 s, f = 48.0809. Structure annealed in 54 s, f = 64.4762. Structure annealed in 52 s, f = 28.6386. Structure annealed in 50 s, f = 38.9839. Structure annealed in 54 s, f = 29.6078. Structure annealed in 55 s, f = 31.8735. Structure annealed in 61 s, f = 63.3471. Structure annealed in 56 s, f = 149.913. Structure annealed in 56 s, f = 59.0121. Structure annealed in 55 s, f = 27.0023. Structure annealed in 56 s, f = 82.9292. Structure annealed in 62 s, f = 72.3765. Structure annealed in 50 s, f = 53.1435. Structure annealed in 54 s, f = 77.4006. Structure annealed in 55 s, f = 11.2932. Structure annealed in 55 s, f = 14.1528. Structure annealed in 56 s, f = 131.459. Structure annealed in 56 s, f = 140.350. Structure annealed in 55 s, f = 14.8151. Structure annealed in 66 s, f = 30.6455. Structure annealed in 54 s, f = 13.5779. Structure annealed in 65 s, f = 32.2165. Structure annealed in 49 s, f = 142.702. Structure annealed in 55 s, f = 25.5346. Structure annealed in 54 s, f = 63.3249. Structure annealed in 56 s, f = 80.5575. Structure annealed in 55 s, f = 21.2566. Structure annealed in 57 s, f = 90.1364. Structure annealed in 57 s, f = 80.8209. Structure annealed in 68 s, f = 97.3981. Structure annealed in 65 s, f = 14.6433. Structure annealed in 48 s, f = 42.3997. Structure annealed in 55 s, f = 83.0205. Structure annealed in 57 s, f = 128.752. Structure annealed in 44 s, f = 19.0464. Structure annealed in 54 s, f = 56.9127. Structure annealed in 53 s, f = 21.5073. Structure annealed in 53 s, f = 10.5490. Structure annealed in 53 s, f = 12.9783. Structure annealed in 65 s, f = 40.9609. Structure annealed in 69 s, f = 111.875. Structure annealed in 56 s, f = 48.7184. Structure annealed in 53 s, f = 21.9430. Structure annealed in 54 s, f = 19.7544. Structure annealed in 57 s, f = 97.6245. Structure annealed in 57 s, f = 81.1906. Structure annealed in 55 s, f = 81.7981. Structure annealed in 51 s, f = 126.259. Structure annealed in 49 s, f = 12.8081. Structure annealed in 65 s, f = 13.7949. Structure annealed in 54 s, f = 31.5552. Structure annealed in 54 s, f = 47.8974. Structure annealed in 54 s, f = 29.2344. Structure annealed in 69 s, f = 78.7926. Structure annealed in 55 s, f = 57.5958. Structure annealed in 58 s, f = 126.820. Structure annealed in 54 s, f = 32.8483. Structure annealed in 48 s, f = 49.0259. Structure annealed in 54 s, f = 75.8226. Structure annealed in 58 s, f = 168.035. Structure annealed in 56 s, f = 95.1108. Structure annealed in 53 s, f = 13.4161. Structure annealed in 52 s, f = 15.0269. Structure annealed in 53 s, f = 22.1019. Structure annealed in 54 s, f = 55.9740. 100 structures finished in 625 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.55 43 0.0293 0.37 19 20.0 0.36 14 3.5242 20.24 2 10.55 43 0.0304 0.44 17 20.1 0.36 10 3.4757 19.87 3 11.29 46 0.0331 0.61 15 21.1 0.38 15 3.6247 20.11 4 12.08 39 0.0299 0.53 27 23.8 0.39 17 3.5024 19.57 5 12.81 54 0.0334 0.65 21 23.7 0.33 20 3.8305 18.98 6 12.81 41 0.0378 0.59 19 22.3 0.36 13 3.7261 22.24 7 12.98 53 0.0375 0.53 21 22.0 0.33 21 3.8256 17.83 8 13.42 51 0.0350 0.58 20 22.5 0.35 25 4.2064 19.85 9 13.58 40 0.0330 0.94 29 23.7 0.40 23 3.9856 18.98 10 13.79 53 0.0375 0.56 24 24.7 0.33 21 3.8646 18.98 11 14.15 61 0.0408 0.65 24 26.2 0.40 16 3.6045 19.40 12 14.64 45 0.0364 0.77 29 25.3 0.58 20 3.8714 21.10 13 14.82 49 0.0384 0.62 22 27.8 0.34 22 4.0419 18.20 14 14.94 55 0.0404 0.65 20 27.0 0.45 14 3.8812 19.71 15 15.03 50 0.0449 0.88 23 22.7 0.46 25 4.0449 17.81 16 19.05 55 0.0479 1.06 22 30.2 0.43 30 4.5721 20.14 17 19.75 67 0.0450 0.72 33 31.7 0.46 37 4.5544 17.76 18 21.26 53 0.0521 0.99 37 31.7 0.40 27 4.5096 19.55 19 21.31 65 0.0456 0.84 30 35.5 0.39 45 5.0936 21.03 20 21.51 51 0.0611 1.32 31 26.2 0.50 22 4.3904 24.36 Ave 15.02 51 0.0395 0.72 24 25.4 0.40 22 4.0065 19.78 +/- 3.48 8 0.0079 0.22 6 4.1 0.06 8 0.4194 1.54 Min 10.55 39 0.0293 0.37 15 20.0 0.33 10 3.4757 17.76 Max 21.51 67 0.0611 1.32 37 35.5 0.58 45 5.0936 24.36 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: 669 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. 2150 of 3890 peaks, 2150 of 3890 assignments selected. Volume of 2150 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4456 peaks, 566 of 4456 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4456 of 4456 peaks, 4456 of 4456 assignments selected. 0 of 4456 peaks, 0 of 4456 assignments selected. Assignment of 4456 peaks deleted. 4456 of 4456 peaks, 4456 of 4456 assignments selected. Distance constraint file "cycle5.upl" read, 1131 upper limits, 1240 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1956 upper limits added, 1/99 at lower/upper bound, average 4.10 A. 403 duplicate distance constraints deleted. 453 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1100 upper limits, 1180 assignments. Distance bounds: -2.99 A: 41 3.7% 3.00-3.99 A: 416 37.8% 4.00-4.99 A: 448 40.7% 5.00-5.99 A: 195 17.7% 6.00- A: 0 0.0% All: 1100 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 1100 upper limits, 1180 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 52 s, f = 105.921. Structure annealed in 55 s, f = 66.1677. Structure annealed in 56 s, f = 97.2316. Structure annealed in 56 s, f = 48.5887. Structure annealed in 54 s, f = 6.40534. Structure annealed in 55 s, f = 61.7164. Structure annealed in 53 s, f = 6.16868. Structure annealed in 56 s, f = 99.1302. Structure annealed in 53 s, f = 8.09037. Structure annealed in 51 s, f = 7.61327. Structure annealed in 48 s, f = 159.002. Structure annealed in 56 s, f = 78.9582. Structure annealed in 56 s, f = 17.7662. Structure annealed in 54 s, f = 7.03363. Structure annealed in 53 s, f = 20.0854. Structure annealed in 55 s, f = 42.2128. Structure annealed in 55 s, f = 28.5169. Structure annealed in 55 s, f = 95.1167. Structure annealed in 57 s, f = 129.755. Structure annealed in 55 s, f = 112.354. Structure annealed in 51 s, f = 64.3097. Structure annealed in 54 s, f = 39.5064. Structure annealed in 55 s, f = 68.7801. Structure annealed in 54 s, f = 31.6769. Structure annealed in 56 s, f = 54.5808. Structure annealed in 54 s, f = 51.5165. Structure annealed in 55 s, f = 81.5452. Structure annealed in 55 s, f = 42.9324. Structure annealed in 55 s, f = 56.5197. Structure annealed in 50 s, f = 51.6480. Structure annealed in 54 s, f = 55.2703. Structure annealed in 55 s, f = 80.4442. Structure annealed in 56 s, f = 66.5965. Structure annealed in 52 s, f = 8.70544. Structure annealed in 57 s, f = 84.6970. Structure annealed in 51 s, f = 22.3912. Structure annealed in 53 s, f = 51.1528. Structure annealed in 55 s, f = 21.8498. Structure annealed in 49 s, f = 54.9637. Structure annealed in 53 s, f = 29.1886. Structure annealed in 53 s, f = 8.47524. Structure annealed in 48 s, f = 17.1813. Structure annealed in 53 s, f = 28.2001. Structure annealed in 54 s, f = 20.6874. Structure annealed in 57 s, f = 212.934. Structure annealed in 55 s, f = 33.6678. Structure annealed in 54 s, f = 9.47211. Structure annealed in 56 s, f = 101.528. Structure annealed in 48 s, f = 91.2054. Structure annealed in 55 s, f = 36.9344. Structure annealed in 52 s, f = 9.56174. Structure annealed in 58 s, f = 66.1024. Structure annealed in 56 s, f = 10.2482. Structure annealed in 56 s, f = 24.0862. Structure annealed in 56 s, f = 79.9357. Structure annealed in 55 s, f = 14.5542. Structure annealed in 55 s, f = 63.3628. Structure annealed in 46 s, f = 51.5022. Structure annealed in 52 s, f = 34.9231. Structure annealed in 60 s, f = 17.9249. Structure annealed in 55 s, f = 53.0324. Structure annealed in 62 s, f = 25.9328. Structure annealed in 55 s, f = 41.2839. Structure annealed in 56 s, f = 70.1025. Structure annealed in 55 s, f = 37.7311. Structure annealed in 52 s, f = 14.2927. Structure annealed in 43 s, f = 37.1542. Structure annealed in 45 s, f = 8.87790. Structure annealed in 54 s, f = 40.7566. Structure annealed in 57 s, f = 156.732. Structure annealed in 62 s, f = 8.09503. Structure annealed in 53 s, f = 9.37536. Structure annealed in 55 s, f = 19.4916. Structure annealed in 53 s, f = 40.4840. Structure annealed in 55 s, f = 37.1293. Structure annealed in 66 s, f = 94.2999. Structure annealed in 52 s, f = 8.26422. Structure annealed in 54 s, f = 32.3395. Structure annealed in 56 s, f = 90.9161. Structure annealed in 53 s, f = 9.88632. Structure annealed in 54 s, f = 11.0699. Structure annealed in 55 s, f = 32.4525. Structure annealed in 64 s, f = 40.3448. Structure annealed in 45 s, f = 97.3283. Structure annealed in 65 s, f = 14.2782. Structure annealed in 44 s, f = 31.6063. Structure annealed in 52 s, f = 6.80550. Structure annealed in 52 s, f = 29.1652. Structure annealed in 52 s, f = 8.07149. Structure annealed in 54 s, f = 31.5347. Structure annealed in 54 s, f = 17.4170. Structure annealed in 58 s, f = 130.233. Structure annealed in 65 s, f = 8.42637. Structure annealed in 62 s, f = 102.774. Structure annealed in 54 s, f = 16.2244. Structure annealed in 48 s, f = 125.576. Structure annealed in 48 s, f = 132.630. Structure annealed in 51 s, f = 35.7634. Structure annealed in 44 s, f = 7.34298. Structure annealed in 46 s, f = 79.3767. 100 structures finished in 648 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.17 18 0.0176 0.36 6 13.1 0.33 12 3.0275 18.88 2 6.46 19 0.0182 0.32 8 12.7 0.33 12 3.1979 19.53 3 6.81 21 0.0174 0.28 12 15.8 0.31 12 2.9992 18.65 4 7.03 21 0.0171 0.24 9 15.4 0.33 13 3.2472 19.17 5 7.34 23 0.0231 0.46 10 15.4 0.33 12 3.0406 17.93 6 7.61 20 0.0251 0.63 7 15.9 0.31 13 3.1711 19.15 7 8.07 23 0.0229 0.50 13 17.0 0.39 12 3.0974 19.05 8 8.09 26 0.0240 0.46 14 16.7 0.39 13 3.0613 17.56 9 8.10 19 0.0225 0.64 13 17.4 0.33 13 3.1154 19.05 10 8.26 27 0.0219 0.37 15 17.7 0.33 13 3.2736 18.20 11 8.43 27 0.0201 0.26 11 19.9 0.40 13 3.0734 18.45 12 8.48 22 0.0232 0.52 12 18.1 0.34 16 3.3309 16.74 13 8.71 25 0.0238 0.54 14 20.0 0.33 14 3.1740 17.64 14 8.88 25 0.0242 0.41 18 19.9 0.33 13 3.2676 18.88 15 9.38 23 0.0209 0.33 14 19.5 0.40 19 3.5833 19.55 16 9.47 29 0.0298 0.67 14 20.3 0.33 14 3.1831 17.55 17 9.56 27 0.0237 0.29 15 21.0 0.38 15 3.3682 17.87 18 9.89 31 0.0286 0.61 12 17.7 0.41 20 3.7158 16.58 19 10.25 35 0.0279 0.44 18 20.5 0.41 19 3.5549 17.13 20 11.07 32 0.0394 0.84 12 19.5 0.37 17 3.3266 17.88 Ave 8.40 25 0.0236 0.46 12 17.7 0.35 14 3.2405 18.27 +/- 1.26 5 0.0050 0.16 3 2.4 0.03 3 0.1910 0.88 Min 6.17 18 0.0171 0.24 6 12.7 0.31 12 2.9992 16.58 Max 11.07 35 0.0394 0.84 18 21.0 0.41 20 3.7158 19.55 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: 692 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 755 43.4% 4.00-4.99 A: 696 40.0% 5.00-5.99 A: 93 5.3% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 1816. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Inconsistent heavy atom assignment for peak 1912. Peak list "c13no.peaks" read, 2150 peaks, 0 assignments. 2150 of 3890 peaks, 2150 of 3890 assignments selected. Volume of 2150 peaks set. Calibration constant for peak list 2: 1.04E+07 Upper limit set for 2150 peaks. Distance bounds: -2.99 A: 333 15.5% 3.00-3.99 A: 868 40.4% 4.00-4.99 A: 812 37.8% 5.00-5.99 A: 135 6.3% 6.00- A: 0 0.0% All: 2150 100.0% Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4456 peaks, 566 of 4456 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4456 of 4456 peaks, 4456 of 4456 assignments selected. 0 of 4456 peaks, 0 of 4456 assignments selected. Assignment of 4456 peaks deleted. 4456 of 4456 peaks, 4456 of 4456 assignments selected. Distance constraint file "cycle6.upl" read, 1100 upper limits, 1180 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1740 of 4456 peaks, 2318 of 6188 assignments selected. Peak list "n15no-cycle7.peaks" written, 1740 peaks, 1561 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1740 peaks, 2 assignments. 2150 of 4456 peaks, 3062 of 6188 assignments selected. Peak list "c13no-cycle7.peaks" written, 2150 peaks, 2119 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2150 peaks, 0 assignments. 566 of 4456 peaks, 808 of 6188 assignments selected. Peak list "c13ar-cycle7.peaks" written, 566 peaks, 389 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 566 peaks, 35 assignments. 1943 upper limits added, 1/104 at lower/upper bound, average 4.10 A. 403 duplicate distance constraints deleted. 119 ambiguous distance constraints replaced by 200 unambiguous ones. 489 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1132 upper limits, 1132 assignments. Distance bounds: -2.99 A: 37 3.3% 3.00-3.99 A: 409 36.1% 4.00-4.99 A: 455 40.2% 5.00-5.99 A: 231 20.4% 6.00- A: 0 0.0% All: 1132 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1132 upper limits, 1132 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 48 s, f = 146.845. Structure annealed in 54 s, f = 7.98113. Structure annealed in 55 s, f = 55.1043. Structure annealed in 56 s, f = 123.494. Structure annealed in 53 s, f = 12.0816. Structure annealed in 54 s, f = 97.4512. Structure annealed in 53 s, f = 8.86990. Structure annealed in 54 s, f = 75.1797. Structure annealed in 54 s, f = 115.751. Structure annealed in 47 s, f = 12.9540. Structure annealed in 53 s, f = 6.80757. Structure annealed in 52 s, f = 4.86995. Structure annealed in 51 s, f = 6.46398. Structure annealed in 54 s, f = 33.1082. Structure annealed in 53 s, f = 11.2628. Structure annealed in 52 s, f = 14.0858. Structure annealed in 55 s, f = 106.619. Structure annealed in 55 s, f = 40.7181. Structure annealed in 46 s, f = 107.747. Structure annealed in 45 s, f = 25.7617. Structure annealed in 54 s, f = 117.716. Structure annealed in 55 s, f = 78.1341. Structure annealed in 54 s, f = 9.11772. Structure annealed in 54 s, f = 65.8738. Structure annealed in 54 s, f = 25.3154. Structure annealed in 52 s, f = 5.73963. Structure annealed in 52 s, f = 10.6914. Structure annealed in 56 s, f = 35.0146. Structure annealed in 51 s, f = 9.20497. Structure annealed in 53 s, f = 24.9910. Structure annealed in 53 s, f = 205.982. Structure annealed in 53 s, f = 6.95547. Structure annealed in 54 s, f = 10.3296. Structure annealed in 54 s, f = 11.1529. Structure annealed in 54 s, f = 8.59513. Structure annealed in 54 s, f = 99.3033. Structure annealed in 44 s, f = 6.49211. Structure annealed in 44 s, f = 6.43193. Structure annealed in 55 s, f = 84.9452. Structure annealed in 51 s, f = 5.36398. Structure annealed in 52 s, f = 8.72108. Structure annealed in 53 s, f = 5.56392. Structure annealed in 55 s, f = 51.7219. Structure annealed in 53 s, f = 117.397. Structure annealed in 56 s, f = 78.1184. Structure annealed in 57 s, f = 126.021. Structure annealed in 45 s, f = 32.4016. Structure annealed in 52 s, f = 14.4238. Structure annealed in 54 s, f = 57.5601. Structure annealed in 55 s, f = 30.0310. Structure annealed in 44 s, f = 22.2599. Structure annealed in 54 s, f = 25.4289. Structure annealed in 55 s, f = 81.4395. Structure annealed in 52 s, f = 10.6324. Structure annealed in 54 s, f = 8.07057. Structure annealed in 52 s, f = 7.57821. Structure annealed in 54 s, f = 9.05363. Structure annealed in 54 s, f = 54.5568. Structure annealed in 55 s, f = 100.450. Structure annealed in 57 s, f = 10.9527. Structure annealed in 58 s, f = 120.397. Structure annealed in 52 s, f = 11.3917. Structure annealed in 56 s, f = 119.007. Structure annealed in 55 s, f = 54.3411. Structure annealed in 45 s, f = 8.60568. Structure annealed in 45 s, f = 115.137. Structure annealed in 54 s, f = 47.3164. Structure annealed in 54 s, f = 39.9219. Structure annealed in 55 s, f = 66.5509. Structure annealed in 52 s, f = 6.88132. Structure annealed in 63 s, f = 96.5892. Structure annealed in 52 s, f = 10.6423. Structure annealed in 61 s, f = 47.4412. Structure annealed in 56 s, f = 105.817. Structure annealed in 54 s, f = 151.616. Structure annealed in 52 s, f = 33.3468. Structure annealed in 54 s, f = 95.7118. Structure annealed in 57 s, f = 148.954. Structure annealed in 56 s, f = 106.958. Structure annealed in 44 s, f = 30.6289. Structure annealed in 55 s, f = 37.7568. Structure annealed in 65 s, f = 94.8620. Structure annealed in 45 s, f = 53.8831. Structure annealed in 62 s, f = 9.96153. Structure annealed in 55 s, f = 70.9306. Structure annealed in 54 s, f = 60.4402. Structure annealed in 54 s, f = 46.5968. Structure annealed in 52 s, f = 7.54668. Structure annealed in 51 s, f = 6.26464. Structure annealed in 56 s, f = 132.772. Structure annealed in 65 s, f = 5.43985. Structure annealed in 63 s, f = 6.92539. Structure annealed in 42 s, f = 16.3249. Structure annealed in 53 s, f = 99.8288. Structure annealed in 43 s, f = 4.69245. Structure annealed in 52 s, f = 12.3466. Structure annealed in 54 s, f = 70.8850. Structure annealed in 53 s, f = 12.3042. Structure annealed in 54 s, f = 19.5028. Structure annealed in 53 s, f = 114.931. 100 structures finished in 627 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.69 6 0.0125 0.26 5 10.5 0.32 9 2.6496 15.95 2 4.87 9 0.0121 0.23 8 11.1 0.31 11 2.7476 16.70 3 5.36 17 0.0157 0.27 8 13.2 0.30 9 2.6442 16.97 4 5.44 13 0.0146 0.24 11 13.0 0.33 7 2.6337 16.46 5 5.56 11 0.0138 0.22 9 13.3 0.31 11 2.7267 16.63 6 5.74 13 0.0185 0.36 6 11.3 0.33 13 2.9655 17.32 7 6.26 18 0.0214 0.64 7 14.1 0.32 8 2.8013 16.03 8 6.43 10 0.0188 0.51 9 15.0 0.32 14 2.8425 16.58 9 6.46 18 0.0217 0.59 9 14.7 0.33 8 2.7377 17.23 10 6.49 13 0.0215 0.62 10 14.3 0.31 12 2.8186 16.23 11 6.81 11 0.0191 0.59 11 14.9 0.41 12 2.7503 16.24 12 6.88 19 0.0208 0.45 14 15.3 0.34 9 2.7173 16.08 13 6.93 20 0.0223 0.64 11 15.7 0.33 11 2.7614 17.12 14 6.96 23 0.0253 0.61 11 14.7 0.33 11 2.8236 16.57 15 7.55 24 0.0323 1.04 7 14.6 0.35 10 2.8583 16.71 16 7.58 19 0.0233 0.46 11 15.1 0.40 15 3.1137 17.45 17 7.98 28 0.0259 0.58 9 15.9 0.36 18 3.1108 15.96 18 8.07 16 0.0247 0.64 14 16.4 0.43 18 3.0607 15.72 19 8.60 28 0.0347 0.90 15 16.1 0.33 14 2.7837 16.47 20 8.61 24 0.0212 0.28 12 18.7 0.51 15 3.0099 16.57 Ave 6.66 17 0.0210 0.50 10 14.4 0.35 12 2.8279 16.55 +/- 1.13 6 0.0058 0.22 3 1.9 0.05 3 0.1454 0.48 Min 4.69 6 0.0121 0.22 5 10.5 0.30 7 2.6337 15.72 Max 8.61 28 0.0347 1.04 15 18.7 0.51 18 3.1137 17.45 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: 671 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 1132 upper limits, 1132 assignments. Chemical shift list "at5g39720.prot" read, 1501 chemical shifts. *** WARNING: Assignment of peak 1628 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 2 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 19 ASN HD21 HD22 0.6276 20 ******************** swapped 29 PRO HB2 HB3 0.5069 20 -------------------- as input 40 PRO HB2 HB3 0.3084 20 ******************** swapped 42 ILE HG12 HG13 0.3296 20 -------------------- as input 47 LEU HB2 HB3 1.8470 20 ******************** swapped 48 PRO HB2 HB3 0.4000 20 -------------------- as input 48 PRO HG2 HG3 0.2768 20 -------------------- as input 48 PRO HD2 HD3 0.8161 20 -------------------- as input 63 ILE HG12 HG13 1.2216 20 ******************** swapped 76 LEU HB2 HB3 0.8358 20 -------------------- as input 78 GLY HA2 HA3 0.3314 20 -------------------- as input 95 TYR HB2 HB3 0.3896 20 -------------------- as input 98 VAL QG1 QG2 1.3539 20 -------------------- as input 101 GLY HA2 HA3 0.2142 20 -------------------- as input 111 MET HB2 HB3 0.5911 20 -------------------- as input 116 TYR HB2 HB3 0.4321 20 -------------------- as input 154 LYS HB2 HB3 0.5940 20 ******************** swapped 157 PRO HB2 HB3 0.7347 20 ******************** swapped 18 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1501 chemical shifts. Macro file "finalstereo.cya" written, 18 stereospecific assignments. Number of modified constraints: 1132 Distance constraint file "final.upl" written, 1132 upper limits, 1132 assignments. Distance bounds: -2.99 A: 40 3.5% 3.00-3.99 A: 421 37.2% 4.00-4.99 A: 465 41.1% 5.00-5.99 A: 202 17.8% 6.00- A: 4 0.4% All: 1132 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 18 stereospecific assignments defined. Distance constraint file "final.upl" read, 1132 upper limits, 1132 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 53 s, f = 134.978. Structure annealed in 58 s, f = 58.7117. Structure annealed in 53 s, f = 11.1692. Structure annealed in 57 s, f = 54.4502. Structure annealed in 57 s, f = 73.7930. Structure annealed in 56 s, f = 71.0216. Structure annealed in 54 s, f = 17.6286. Structure annealed in 59 s, f = 92.2550. Structure annealed in 58 s, f = 74.4888. Structure annealed in 53 s, f = 49.6827. Structure annealed in 55 s, f = 16.1983. Structure annealed in 49 s, f = 16.6873. Structure annealed in 55 s, f = 64.4286. Structure annealed in 57 s, f = 54.3398. Structure annealed in 57 s, f = 31.2250. Structure annealed in 58 s, f = 84.7351. Structure annealed in 53 s, f = 13.6397. Structure annealed in 58 s, f = 72.1094. Structure annealed in 53 s, f = 4.09562. Structure annealed in 54 s, f = 69.4215. Structure annealed in 54 s, f = 25.2931. Structure annealed in 50 s, f = 4.92023. Structure annealed in 57 s, f = 24.9953. Structure annealed in 56 s, f = 52.9434. Structure annealed in 60 s, f = 80.1752. Structure annealed in 52 s, f = 4.75882. Structure annealed in 55 s, f = 3.61120. Structure annealed in 55 s, f = 35.0232. Structure annealed in 55 s, f = 31.2905. Structure annealed in 55 s, f = 59.6317. Structure annealed in 54 s, f = 5.47747. Structure annealed in 51 s, f = 74.7793. Structure annealed in 56 s, f = 64.4627. Structure annealed in 54 s, f = 34.5588. Structure annealed in 55 s, f = 17.7405. Structure annealed in 55 s, f = 4.44440. Structure annealed in 54 s, f = 33.7814. Structure annealed in 56 s, f = 18.8801. Structure annealed in 52 s, f = 55.3795. Structure annealed in 55 s, f = 43.7289. Structure annealed in 54 s, f = 5.92414. Structure annealed in 57 s, f = 58.9499. Structure annealed in 56 s, f = 62.6718. Structure annealed in 56 s, f = 137.854. Structure annealed in 57 s, f = 31.0374. Structure annealed in 48 s, f = 10.9419. Structure annealed in 57 s, f = 96.9050. Structure annealed in 55 s, f = 5.00664. Structure annealed in 52 s, f = 4.27511. Structure annealed in 55 s, f = 4.69807. Structure annealed in 55 s, f = 46.1325. Structure annealed in 53 s, f = 4.77743. Structure annealed in 60 s, f = 34.1218. Structure annealed in 59 s, f = 55.2252. Structure annealed in 51 s, f = 81.9493. Structure annealed in 53 s, f = 3.88025. Structure annealed in 56 s, f = 7.82318. Structure annealed in 49 s, f = 16.9886. Structure annealed in 57 s, f = 65.9322. Structure annealed in 59 s, f = 145.032. Structure annealed in 58 s, f = 52.9959. Structure annealed in 54 s, f = 26.6837. Structure annealed in 55 s, f = 9.27196. Structure annealed in 62 s, f = 30.5242. Structure annealed in 48 s, f = 33.3800. Structure annealed in 55 s, f = 45.3561. Structure annealed in 66 s, f = 46.3602. Structure annealed in 56 s, f = 89.3255. Structure annealed in 55 s, f = 66.5756. Structure annealed in 55 s, f = 33.0617. Structure annealed in 57 s, f = 85.8149. Structure annealed in 57 s, f = 74.2594. Structure annealed in 58 s, f = 41.5712. Structure annealed in 49 s, f = 10.5769. Structure annealed in 64 s, f = 57.9134. Structure annealed in 50 s, f = 36.8370. Structure annealed in 67 s, f = 49.5438. Structure annealed in 55 s, f = 28.3917. Structure annealed in 54 s, f = 4.65464. Structure annealed in 57 s, f = 128.287. Structure annealed in 52 s, f = 4.02119. Structure annealed in 52 s, f = 4.52926. Structure annealed in 54 s, f = 39.0540. Structure annealed in 62 s, f = 4.09657. Structure annealed in 52 s, f = 99.5585. Structure annealed in 67 s, f = 6.69028. Structure annealed in 59 s, f = 151.180. Structure annealed in 52 s, f = 61.8285. Structure annealed in 54 s, f = 90.4417. Structure annealed in 56 s, f = 136.827. Structure annealed in 55 s, f = 3.83082. Structure annealed in 54 s, f = 14.3725. Structure annealed in 54 s, f = 40.8320. Structure annealed in 52 s, f = 51.4715. Structure annealed in 65 s, f = 6.96776. Structure annealed in 61 s, f = 25.1347. Structure annealed in 56 s, f = 43.2315. Structure annealed in 49 s, f = 129.063. Structure annealed in 44 s, f = 16.4531. Structure annealed in 54 s, f = 6.11812. 100 structures finished in 619 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.61 5 0.0071 0.27 5 7.5 0.31 7 2.4840 16.29 2 3.83 2 0.0065 0.26 5 7.7 0.31 7 2.5281 16.02 3 3.88 5 0.0087 0.28 4 8.4 0.31 7 2.4878 15.95 4 4.02 8 0.0093 0.28 3 9.3 0.32 9 2.6065 15.92 5 4.10 5 0.0086 0.23 7 9.3 0.31 8 2.4735 16.49 6 4.10 8 0.0126 0.40 5 8.2 0.31 8 2.5445 16.21 7 4.28 5 0.0093 0.30 6 8.9 0.36 6 2.5420 16.51 8 4.44 5 0.0088 0.30 8 10.2 0.33 10 2.5305 16.69 9 4.53 8 0.0089 0.26 9 10.4 0.30 8 2.5902 16.84 10 4.65 4 0.0140 0.61 5 8.8 0.32 9 2.6710 16.16 11 4.70 9 0.0119 0.30 9 9.0 0.31 9 2.6603 16.24 12 4.76 6 0.0090 0.28 9 9.7 0.29 9 2.7206 17.05 13 4.78 11 0.0117 0.30 4 11.5 0.32 11 2.7161 16.08 14 4.92 12 0.0186 0.50 3 8.8 0.41 6 2.5537 16.29 15 5.01 8 0.0090 0.25 7 11.0 0.38 9 2.6341 16.24 16 5.48 12 0.0131 0.32 9 12.2 0.35 11 2.7570 16.34 17 5.92 7 0.0201 0.87 9 11.2 0.32 9 2.6410 16.92 18 6.12 6 0.0091 0.29 13 13.1 0.40 11 2.8071 16.52 19 6.69 17 0.0158 0.39 13 14.8 0.35 9 2.7778 16.90 20 6.97 12 0.0217 0.81 10 12.1 0.33 8 2.8152 18.13 Ave 4.84 8 0.0117 0.37 7 10.1 0.33 9 2.6270 16.49 +/- 0.92 3 0.0042 0.18 3 1.9 0.03 1 0.1075 0.50 Min 3.61 2 0.0065 0.23 3 7.5 0.29 6 2.4735 15.92 Max 6.97 17 0.0217 0.87 13 14.8 0.41 11 2.8152 18.13 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 ------ --- --- --- --- 1 103 43 6 1 (ARG 38) 2 106 38 6 3 (PHE 26, ARG 38, ASP 125) 3 103 37 10 3 (ALA 122, ASP 125, LYS 155) 4 105 37 8 3 (ASP 13, LYS 56, GLU 129) 5 107 39 5 2 (LEU 8, ARG 38) 6 98 46 7 2 (ARG 38, ASP 123) 7 103 39 10 1 (LYS 156) 8 98 42 9 4 (ASP 123, ASP 125, MET 126, LYS 155) 9 101 44 4 4 (HIS 2, ASP 13, ARG 38, ILE 165) 10 105 39 6 3 (ARG 38, ASP 123, SER 166) 11 106 34 9 4 (ARG 38, ASP 123, ASP 125, ASP 172) 12 105 37 9 2 (ASP 13, GLN 160) 13 108 30 11 4 (SER 25, ARG 58, LEU 59, SER 166) 14 100 40 7 6 (ARG 38, ALA 122, TRP 130, LYS 155, ASN 162, ASP 172) 15 106 36 9 2 (LEU 17, ARG 38) 16 103 40 8 2 (HIS 167, ASP 172) 17 101 46 5 1 (ARG 38) 18 106 35 9 3 (ASP 13, ASP 123, HIS 167) 19 104 36 9 4 (ASP 13, ARG 38, TYR 60, ASP 123) 20 98 49 3 3 (PHE 26, ARG 38, ASN 107) all 67.5% 25.7% 4.9% 1.9% Postscript file "rama.ps" written. Computation time for final structure calculation: 661 s Total computation time: 6028 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 29-Jul-2005 23:27:52