Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 01-Sep-2005 08:23:37 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.1/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, 1525 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 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 QE HZ PRO 29 QG 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 HZ ARG 54 HA QB QG QD LEU 55 HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 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 LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 HZ GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 HG3 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 230 missing chemical shifts, completeness 76.1%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 N GLY 92 93.314 4.12 109.42 3.91 99.10 120.10 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1087 0.007 0.002 0.966 0.066 10 0.030 2 1102 0.000 -0.009 0.964 0.091 16 0.030 3 1102 0.007 -3.234 881.052 53.078 20 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA PHE 53 5.216 4.261 0.966 3 HB3 PHE 53 3.400 3.164 0.236 1 QE PHE 53 7.143 7.173 0.030 1 N ARG 54 117.461 110.203 7.258 8 H ARG 54 7.935 6.971 0.964 9 N LEU 55 118.357 120.528 2.171 5 H LEU 55 8.162 7.935 0.246 6 HA ARG 58 4.263 4.626 0.363 1 N LEU 59 122.213 125.433 3.220 2 H LEU 59 8.706 7.870 0.836 3 N THR 99 118.766 108.746 10.020 1 H THR 99 8.374 8.565 0.191 1 H LYS 141 8.179 8.205 0.035 2 13 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 388 3 -881.052 N SER 12 389 3 -881.052 N SER 12 761 1 0.035 H LYS 141 774 1 0.363 HA ARG 58 774 2 -0.836 H LEU 59 774 3 3.220 N LEU 59 780 1 -0.832 H LEU 59 780 2 -0.836 H LEU 59 780 3 3.220 N LEU 59 910 1 0.030 QE PHE 53 931 1 -0.936 HA PHE 53 1044 2 -0.964 H ARG 54 1044 3 -7.258 N ARG 54 1045 2 -0.964 H ARG 54 1045 3 -7.258 N ARG 54 1046 1 -0.246 H LEU 55 1046 2 -0.964 H ARG 54 1046 3 -7.258 N ARG 54 1047 1 -0.963 H ARG 54 1047 2 -0.964 H ARG 54 1047 3 -7.258 N ARG 54 1048 2 -0.964 H ARG 54 1048 3 -7.258 N ARG 54 1049 1 -0.955 HA PHE 53 1049 2 -0.964 H ARG 54 1049 3 -7.258 N ARG 54 1052 2 -0.964 H ARG 54 1052 3 -7.258 N ARG 54 1056 1 -0.236 HB3 PHE 53 1056 2 -0.964 H ARG 54 1056 3 -7.258 N ARG 54 1185 2 0.191 H THR 99 1185 3 -10.020 N THR 99 1326 2 -0.227 H LEU 55 1326 3 2.171 N LEU 55 1327 2 -0.227 H LEU 55 1327 3 2.171 N LEU 55 1329 2 -0.227 H LEU 55 1329 3 2.171 N LEU 55 1330 2 -0.227 H LEU 55 1330 3 2.171 N LEU 55 1332 1 -0.966 HA PHE 53 1332 2 -0.227 H LEU 55 1332 3 2.171 N LEU 55 1429 3 -880.796 N SER 12 1430 3 -880.796 N SER 12 46 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1171 0.005 0.005 0.670 0.032 24 0.030 2 1259 -0.004 -0.005 0.244 0.015 4 0.030 3 1259 -0.045 -0.395 961.117 27.385 29 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H SER 14 8.188 8.154 0.034 1 CB SER 14 63.879 64.213 0.334 2 H TYR 23 7.056 7.023 0.033 1 QD PHE 26 6.900 6.946 0.046 1 H GLN 27 6.971 6.972 0.047 3 H ASP 37 8.469 8.443 0.049 5 CB SER 44 63.879 64.213 0.334 5 H PHE 50 7.286 7.254 0.051 4 H GLN 51 8.550 8.548 0.049 5 HB3 GLN 51 1.549 1.585 0.082 2 H LYS 68 8.300 8.269 0.032 3 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 H ASP 88 8.780 8.770 0.031 5 H ARG 97 8.915 8.832 0.174 2 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 CA GLY 128 45.751 45.104 0.647 2 HB2 PHE 132 3.127 3.371 0.244 3 CB GLU 133 28.595 27.982 0.613 3 HG3 GLU 133 2.443 2.405 0.038 1 H ARG 137 7.475 7.413 0.062 1 H ILE 144 8.740 8.729 0.042 6 QD PHE 147 6.961 7.631 0.670 2 H MET 151 8.216 8.190 0.053 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 29 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 120 1 -0.051 H LEU 76 232 1 -0.049 H ASP 37 329 1 -0.047 H GLN 27 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 656 1 -0.031 H LYS 68 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 2 0.244 HB2 PHE 132 971 2 0.244 HB2 PHE 132 973 2 0.244 HB2 PHE 132 987 2 -0.038 HG3 GLU 133 996 1 -0.062 H ARG 137 1075 3 0.332 CG LYS 74 1079 1 0.670 QD PHE 147 1087 1 -0.039 H GLU 152 1140 1 -0.046 H MET 151 1238 3 -0.613 CB GLU 133 1239 3 -0.613 CB GLU 133 1251 1 -0.051 H GLY 161 1299 1 -0.043 H PHE 50 1330 3 0.334 CB SER 14 1332 1 -0.034 H SER 14 1332 3 0.334 CB SER 14 1344 1 -0.033 H TYR 23 1422 1 0.046 QD PHE 26 1529 1 -0.051 H PHE 50 1574 1 -0.049 H GLN 51 1758 1 0.082 HB3 GLN 51 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2071 1 0.670 QD PHE 147 2087 1 -0.042 H ILE 144 2331 3 0.423 CG2 VAL 71 2416 3 0.334 CB SER 44 2417 3 0.334 CB SER 44 2418 3 0.334 CB SER 44 2419 3 0.334 CB SER 44 2420 3 0.334 CB SER 44 2429 1 -0.053 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 2492 3 -0.613 CB GLU 133 2521 3 -0.324 CA ASN 86 2523 1 -0.174 H ARG 97 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 57 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 34 0.009 0.023 0.708 0.126 2 0.030 2 37 -0.007 0.005 0.683 0.118 3 0.030 3 37 0.000 -0.008 1.512 0.347 3 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HE1 HIS 18 7.568 7.542 0.033 2 CE1 PHE 53 131.523 131.127 0.396 1 QD PHE 127 7.166 6.970 0.206 2 CD1 PHE 127 132.309 130.893 1.416 1 QD PHE 147 6.961 7.656 0.708 2 CD1 PHE 147 130.893 132.405 1.512 1 6 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 13 2 -0.033 HE1 HIS 18 106 1 0.708 QD PHE 147 106 2 0.683 QD PHE 147 106 3 1.512 CD1 PHE 147 208 3 -0.396 CE1 PHE 53 228 1 -0.186 QD PHE 127 228 2 -0.206 QD PHE 127 228 3 -1.416 CD1 PHE 127 8 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift 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: no CB and/or CG shift 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-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/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 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 10 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 10 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 11 s, f = 4.93047. Structure minimized in 8 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 10 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 11 s, f = 4.30076. Structure minimized in 8 s, f = 5.88196. Structure minimized in 10 s, f = 3.38737. Structure minimized in 9 s, f = 5.70239. Structure minimized in 9 s, f = 6.90284. Structure minimized in 9 s, f = 5.33198. Structure minimized in 10 s, f = 4.60211. Structure minimized in 10 s, f = 3.96525. Structure minimized in 9 s, f = 7.55301. Structure minimized in 10 s, f = 3.68993. Structure minimized in 8 s, f = 4.11759. Structure minimized in 9 s, f = 3.83712. Structure minimized in 8 s, f = 2.02048. Structure minimized in 12 s, f = 5.51905. Structure minimized in 8 s, f = 3.25900. Structure minimized in 8 s, f = 4.14591. Structure minimized in 11 s, f = 4.16823. Structure minimized in 9 s, f = 4.04143. Structure minimized in 10 s, f = 4.26790. Structure minimized in 11 s, f = 3.50322. Structure minimized in 8 s, f = 4.14277. Structure minimized in 8 s, f = 3.90838. Structure minimized in 8 s, f = 5.69480. Structure minimized in 8 s, f = 2.75139. Structure minimized in 12 s, f = 5.95742. Structure minimized in 9 s, f = 6.19448. Structure minimized in 9 s, f = 7.10773. Structure minimized in 8 s, f = 7.48382. Structure minimized in 10 s, f = 4.90858. Structure minimized in 10 s, f = 10.0391. Structure minimized in 10 s, f = 4.57955. Structure minimized in 9 s, f = 3.60227. Structure minimized in 9 s, f = 2.80180. Structure minimized in 9 s, f = 4.18223. Structure minimized in 9 s, f = 4.80292. Structure minimized in 9 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 8 s, f = 5.63891. Structure minimized in 8 s, f = 2.86160. Structure minimized in 11 s, f = 1.96088. Structure minimized in 9 s, f = 5.42348. Structure minimized in 10 s, f = 3.79031. Structure minimized in 10 s, f = 3.12724. Structure minimized in 8 s, f = 3.88168. Structure minimized in 6 s, f = 4.20298. Structure minimized in 9 s, f = 3.88881. Structure minimized in 10 s, f = 3.40429. Structure minimized in 9 s, f = 6.32657. Structure minimized in 10 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 9 s, f = 3.29752. Structure minimized in 8 s, f = 4.95912. Structure minimized in 9 s, f = 2.14640. Structure minimized in 9 s, f = 2.30968. Structure minimized in 7 s, f = 2.99313. Structure minimized in 9 s, f = 7.07933. Structure minimized in 8 s, f = 5.06285. Structure minimized in 8 s, f = 4.48616. Structure minimized in 8 s, f = 3.88759. Structure minimized in 12 s, f = 7.27520. Structure minimized in 8 s, f = 4.28078. Structure minimized in 9 s, f = 3.78410. Structure minimized in 9 s, f = 3.52276. Structure minimized in 9 s, f = 6.54138. Structure minimized in 8 s, f = 2.97963. Structure minimized in 9 s, f = 3.62814. Structure minimized in 7 s, f = 3.64068. Structure minimized in 9 s, f = 3.80486. Structure minimized in 10 s, f = 4.59466. Structure minimized in 9 s, f = 4.03489. Structure minimized in 9 s, f = 4.92435. Structure minimized in 8 s, f = 2.31819. Structure minimized in 10 s, f = 6.71669. Structure minimized in 8 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 7 s, f = 2.48176. Structure minimized in 10 s, f = 2.71148. Structure minimized in 7 s, f = 6.65035. Structure minimized in 10 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 9 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 8 s, f = 4.88813. Structure minimized in 8 s, f = 4.56369. 100 structures finished in 114 s (1 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27674 distance constraints added. - noeassign: distance select "** level=0" 8829 of 27674 distance constraints, 8829 of 27674 assignments selected. - noeassign: distance select "+ ** limit=..5.0 level=1" 10093 of 27674 distance constraints, 10093 of 27674 assignments selected. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 10093 upper limits, 10093 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/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, 1525 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. - calibration: peaks select "** list=1" 1744 of 1744 peaks, 1744 of 1744 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1744 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. - calibration: peaks select "** list=2" 2203 of 3947 peaks, 2203 of 3947 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2203 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. - calibration: peaks select "** list=3" 569 of 4516 peaks, 569 of 4516 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 569 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% - calibration: peaks select ** 4516 of 4516 peaks, 4516 of 4516 assignments selected. - noeassign: peaks select none 0 of 4516 peaks, 0 of 4516 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4516 peaks deleted. - noeassign: peaks select "! *, *" 4516 of 4516 peaks, 4516 of 4516 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 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 2516 upper limits added, 7/20 at lower/upper bound, average 3.98 A. - noeassign: distance unique 203 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 606 of 2313 distance constraints, 1619 of 4980 assignments selected. - noeassign: distance combine sort=individual equal 606 constraints: 2 unchanged, 604 combined, 0 deleted. - noeassign: distance select "*, *" 2313 of 2313 distance constraints, 6593 of 6593 assignments selected. - noeassign: distance multiple 684 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1629 upper limits, 5372 assignments. - noeassign: caltab Distance bounds: -2.99 A: 62 3.8% 3.00-3.99 A: 1054 64.7% 4.00-4.99 A: 476 29.2% 5.00-5.99 A: 35 2.1% 6.00- A: 0 0.0% All: 1629 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/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, 1629 upper limits, 5372 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 100 s, f = 530.573. Structure annealed in 95 s, f = 343.642. Structure annealed in 98 s, f = 244.574. Structure annealed in 100 s, f = 391.814. Structure annealed in 96 s, f = 350.502. Structure annealed in 95 s, f = 459.083. Structure annealed in 98 s, f = 311.740. Structure annealed in 97 s, f = 331.074. Structure annealed in 76 s, f = 231.186. Structure annealed in 76 s, f = 210.030. Structure annealed in 99 s, f = 502.704. Structure annealed in 93 s, f = 314.343. Structure annealed in 95 s, f = 244.781. Structure annealed in 101 s, f = 458.665. Structure annealed in 100 s, f = 282.032. Structure annealed in 95 s, f = 166.493. Structure annealed in 92 s, f = 308.532. Structure annealed in 95 s, f = 361.612. Structure annealed in 77 s, f = 305.526. Structure annealed in 79 s, f = 349.587. Structure annealed in 93 s, f = 205.866. Structure annealed in 92 s, f = 221.575. Structure annealed in 90 s, f = 350.960. Structure annealed in 97 s, f = 290.003. Structure annealed in 99 s, f = 473.579. Structure annealed in 97 s, f = 279.022. Structure annealed in 100 s, f = 309.979. Structure annealed in 97 s, f = 345.893. Structure annealed in 92 s, f = 216.552. Structure annealed in 92 s, f = 196.625. Structure annealed in 94 s, f = 289.452. Structure annealed in 95 s, f = 337.245. Structure annealed in 96 s, f = 315.715. Structure annealed in 96 s, f = 208.094. Structure annealed in 94 s, f = 178.785. Structure annealed in 98 s, f = 266.665. Structure annealed in 76 s, f = 301.676. Structure annealed in 77 s, f = 350.763. Structure annealed in 95 s, f = 301.524. Structure annealed in 98 s, f = 376.233. Structure annealed in 98 s, f = 429.149. Structure annealed in 95 s, f = 330.263. Structure annealed in 95 s, f = 267.378. Structure annealed in 99 s, f = 443.519. Structure annealed in 98 s, f = 332.887. Structure annealed in 97 s, f = 306.725. Structure annealed in 78 s, f = 296.312. Structure annealed in 76 s, f = 161.033. Structure annealed in 95 s, f = 344.288. Structure annealed in 96 s, f = 386.187. Structure annealed in 97 s, f = 365.714. Structure annealed in 93 s, f = 227.043. Structure annealed in 96 s, f = 306.597. Structure annealed in 98 s, f = 388.216. Structure annealed in 97 s, f = 228.782. Structure annealed in 99 s, f = 323.367. Structure annealed in 96 s, f = 450.846. Structure annealed in 94 s, f = 304.869. Structure annealed in 94 s, f = 268.100. Structure annealed in 94 s, f = 351.348. Structure annealed in 97 s, f = 386.923. Structure annealed in 95 s, f = 246.844. Structure annealed in 94 s, f = 267.260. Structure annealed in 99 s, f = 240.969. Structure annealed in 77 s, f = 219.747. Structure annealed in 77 s, f = 254.304. Structure annealed in 92 s, f = 253.574. Structure annealed in 95 s, f = 343.675. Structure annealed in 94 s, f = 256.284. Structure annealed in 95 s, f = 338.448. Structure annealed in 98 s, f = 422.342. Structure annealed in 96 s, f = 201.019. Structure annealed in 96 s, f = 347.730. Structure annealed in 98 s, f = 316.876. Structure annealed in 92 s, f = 296.158. Structure annealed in 95 s, f = 260.734. Structure annealed in 93 s, f = 253.386. Structure annealed in 97 s, f = 379.232. Structure annealed in 78 s, f = 309.735. Structure annealed in 78 s, f = 322.748. Structure annealed in 101 s, f = 322.608. Structure annealed in 99 s, f = 470.148. Structure annealed in 95 s, f = 384.731. Structure annealed in 99 s, f = 272.181. Structure annealed in 94 s, f = 332.011. Structure annealed in 95 s, f = 375.373. Structure annealed in 96 s, f = 389.548. Structure annealed in 93 s, f = 197.196. Structure annealed in 97 s, f = 262.527. Structure annealed in 97 s, f = 278.940. Structure annealed in 99 s, f = 350.318. Structure annealed in 101 s, f = 334.606. Structure annealed in 79 s, f = 337.971. Structure annealed in 78 s, f = 399.174. Structure annealed in 94 s, f = 329.210. Structure annealed in 91 s, f = 246.111. Structure annealed in 91 s, f = 286.499. Structure annealed in 92 s, f = 347.670. Structure annealed in 76 s, f = 327.088. Structure annealed in 79 s, f = 371.877. 100 structures finished in 1088 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 161.03 6 0.0925 2.20 154 99.5 0.54 7910.8736 43.54 2 166.49 9 0.0978 2.28 131 101.8 0.87 66 9.1736 47.18 3 178.78 9 0.0968 2.88 158 103.0 0.84 8111.1634 45.54 4 196.62 11 0.1026 1.98 169 112.3 0.76 7911.3069 69.21 5 197.20 4 0.1001 1.92 171 112.5 0.94 8512.0769 46.28 6 201.02 8 0.0988 1.93 188 122.7 0.90 8712.7080 68.74 7 205.87 7 0.1061 3.31 175 117.2 0.76 8311.8458 69.59 8 208.09 9 0.1072 2.26 184 121.6 0.72 7711.4753 53.74 9 210.03 10 0.1065 2.41 150 101.1 0.58 8013.4241 67.67 10 216.55 5 0.1039 1.96 218 132.5 0.78 9212.4955 51.54 11 219.75 8 0.1062 2.73 215 130.8 0.90 8012.4103 54.07 12 221.57 9 0.1123 3.06 185 122.1 0.64 8011.3088 46.50 13 227.04 13 0.1149 2.77 196 125.2 0.64 7110.6301 44.20 14 228.78 10 0.1101 3.26 200 133.0 0.84 7212.0085 55.18 15 231.19 9 0.1052 2.36 220 134.3 0.75 9514.0818 61.87 16 240.97 11 0.1139 2.71 192 125.0 0.71 9313.3302 57.30 17 244.57 14 0.1169 2.44 211 133.1 0.59 7012.1783 54.58 18 244.78 16 0.1172 3.53 237 146.6 0.88 7610.5581 52.05 19 246.11 11 0.1081 2.40 193 118.4 0.59 8916.3199 93.66 20 246.84 14 0.1145 2.53 231 141.9 0.89 8111.9886 47.46 Ave 214.67 10 0.1066 2.55 189 121.7 0.76 8112.0679 56.50 +/- 25.16 3 0.0069 0.47 28 13.3 0.12 8 1.4633 12.03 Min 161.03 4 0.0925 1.92 131 99.5 0.54 66 9.1736 43.54 Max 246.84 16 0.1172 3.53 237 146.6 0.94 9516.3199 93.66 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: 1142 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle1.upl" read, 1629 upper limits, 5372 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2649 upper limits added, 9/22 at lower/upper bound, average 3.97 A. 485 duplicate distance constraints deleted. 616 of 2164 distance constraints, 740 of 2694 assignments selected. 616 constraints: 0 unchanged, 616 combined, 0 deleted. 2164 of 2164 distance constraints, 3434 of 3434 assignments selected. 587 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1577 upper limits, 2705 assignments. Distance bounds: -2.99 A: 72 4.6% 3.00-3.99 A: 1036 65.7% 4.00-4.99 A: 435 27.6% 5.00-5.99 A: 33 2.1% 6.00- A: 0 0.0% All: 1577 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 1577 upper limits, 2705 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 73 s, f = 49.0421. Structure annealed in 70 s, f = 76.6099. Structure annealed in 74 s, f = 63.2246. Structure annealed in 74 s, f = 139.511. Structure annealed in 74 s, f = 153.708. Structure annealed in 73 s, f = 82.3152. Structure annealed in 73 s, f = 99.2916. Structure annealed in 77 s, f = 254.729. Structure annealed in 61 s, f = 93.5937. Structure annealed in 63 s, f = 159.193. Structure annealed in 70 s, f = 46.2398. Structure annealed in 73 s, f = 70.3931. Structure annealed in 74 s, f = 66.5478. Structure annealed in 73 s, f = 157.604. Structure annealed in 72 s, f = 102.221. Structure annealed in 75 s, f = 81.5295. Structure annealed in 75 s, f = 59.2327. Structure annealed in 75 s, f = 96.9979. Structure annealed in 58 s, f = 68.5682. Structure annealed in 62 s, f = 45.3222. Structure annealed in 75 s, f = 115.738. Structure annealed in 72 s, f = 121.036. Structure annealed in 73 s, f = 69.0781. Structure annealed in 72 s, f = 118.459. Structure annealed in 73 s, f = 66.2549. Structure annealed in 72 s, f = 49.6071. Structure annealed in 75 s, f = 64.1223. Structure annealed in 76 s, f = 139.506. Structure annealed in 73 s, f = 194.809. Structure annealed in 71 s, f = 68.3168. Structure annealed in 76 s, f = 194.097. Structure annealed in 75 s, f = 138.078. Structure annealed in 72 s, f = 47.2753. Structure annealed in 77 s, f = 142.134. Structure annealed in 73 s, f = 100.161. Structure annealed in 76 s, f = 69.4843. Structure annealed in 62 s, f = 137.445. Structure annealed in 61 s, f = 75.3245. Structure annealed in 75 s, f = 114.032. Structure annealed in 75 s, f = 199.152. Structure annealed in 74 s, f = 80.0287. Structure annealed in 74 s, f = 137.348. Structure annealed in 74 s, f = 56.8375. Structure annealed in 73 s, f = 68.2457. Structure annealed in 72 s, f = 48.4721. Structure annealed in 76 s, f = 169.810. Structure annealed in 69 s, f = 58.6712. Structure annealed in 73 s, f = 97.6342. Structure annealed in 74 s, f = 63.9528. Structure annealed in 58 s, f = 85.9738. Structure annealed in 60 s, f = 83.7461. Structure annealed in 72 s, f = 99.5510. Structure annealed in 74 s, f = 91.3852. Structure annealed in 75 s, f = 49.9469. Structure annealed in 74 s, f = 45.8929. Structure annealed in 75 s, f = 152.018. Structure annealed in 74 s, f = 79.3576. Structure annealed in 75 s, f = 152.618. Structure annealed in 72 s, f = 55.4710. Structure annealed in 71 s, f = 68.0208. Structure annealed in 74 s, f = 141.171. Structure annealed in 74 s, f = 65.4484. Structure annealed in 74 s, f = 60.7572. Structure annealed in 72 s, f = 97.3260. Structure annealed in 62 s, f = 87.5475. Structure annealed in 62 s, f = 59.0724. Structure annealed in 71 s, f = 97.7945. Structure annealed in 71 s, f = 83.3422. Structure annealed in 74 s, f = 147.183. Structure annealed in 71 s, f = 56.4724. Structure annealed in 71 s, f = 57.2830. Structure annealed in 74 s, f = 111.845. Structure annealed in 76 s, f = 97.9393. Structure annealed in 73 s, f = 101.437. Structure annealed in 73 s, f = 70.2199. Structure annealed in 76 s, f = 119.694. Structure annealed in 71 s, f = 54.6232. Structure annealed in 73 s, f = 166.534. Structure annealed in 75 s, f = 122.919. Structure annealed in 70 s, f = 56.1328. Structure annealed in 74 s, f = 93.1784. Structure annealed in 76 s, f = 126.354. Structure annealed in 59 s, f = 111.997. Structure annealed in 61 s, f = 138.967. Structure annealed in 73 s, f = 79.5802. Structure annealed in 74 s, f = 156.346. Structure annealed in 74 s, f = 146.140. Structure annealed in 74 s, f = 181.932. Structure annealed in 74 s, f = 123.033. Structure annealed in 74 s, f = 190.903. Structure annealed in 73 s, f = 61.9752. Structure annealed in 73 s, f = 104.240. Structure annealed in 71 s, f = 162.415. Structure annealed in 74 s, f = 114.782. Structure annealed in 58 s, f = 85.2801. Structure annealed in 63 s, f = 157.148. Structure annealed in 62 s, f = 89.9754. Structure annealed in 69 s, f = 72.6861. Structure annealed in 62 s, f = 87.5841. Structure annealed in 72 s, f = 72.2087. 100 structures finished in 858 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 45.32 4 0.0737 1.09 36 38.4 0.47 22 3.7542 25.84 2 45.89 6 0.0744 1.16 35 40.0 0.41 28 3.8663 20.55 3 46.24 6 0.0784 1.55 35 33.4 0.41 18 3.2790 25.15 4 47.28 5 0.0748 1.75 42 38.4 0.62 31 4.2371 22.02 5 48.47 6 0.0763 1.09 44 38.4 0.57 26 3.8706 21.04 6 49.04 5 0.0795 1.78 37 37.4 0.55 23 3.5423 17.19 7 49.61 7 0.0789 1.18 38 39.8 0.42 27 3.7177 14.86 8 49.95 6 0.0782 1.53 45 40.3 0.41 24 3.8536 17.10 9 54.62 8 0.0812 1.28 36 40.2 0.53 34 4.7590 36.15 10 55.47 6 0.0802 1.35 54 44.8 0.47 34 4.2332 23.39 11 56.13 5 0.0817 1.45 41 43.2 0.48 31 4.9082 33.03 12 56.47 6 0.0843 1.35 55 42.9 0.46 26 3.6250 17.44 13 56.84 8 0.0794 1.37 48 46.8 0.55 38 4.8717 32.60 14 57.28 8 0.0847 2.06 47 44.2 0.47 28 3.6586 13.53 15 58.67 7 0.0819 1.18 50 45.5 0.45 32 4.9602 36.31 16 59.07 8 0.0820 1.23 56 50.7 0.39 39 4.7111 20.23 17 59.23 8 0.0826 1.20 48 46.3 0.58 38 5.1892 35.44 18 60.76 8 0.0837 1.56 55 48.2 0.47 41 5.0704 23.13 19 61.98 6 0.0835 1.39 46 46.2 0.58 41 5.7390 35.17 20 63.22 6 0.0858 2.13 54 47.6 0.51 30 5.1572 24.11 Ave 54.08 6 0.0803 1.43 45 42.6 0.49 31 4.3502 24.71 +/- 5.65 1 0.0034 0.29 7 4.3 0.07 6 0.6838 7.33 Min 45.32 4 0.0737 1.09 35 33.4 0.39 18 3.2790 13.53 Max 63.22 8 0.0858 2.13 56 50.7 0.62 41 5.7390 36.31 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: 904 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle2.upl" read, 1577 upper limits, 2705 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2579 upper limits added, 8/21 at lower/upper bound, average 3.97 A. 521 duplicate distance constraints deleted. 577 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1481 upper limits, 1725 assignments. Distance bounds: -2.99 A: 55 3.7% 3.00-3.99 A: 736 49.7% 4.00-4.99 A: 610 41.2% 5.00-5.99 A: 79 5.3% 6.00- A: 0 0.0% All: 1481 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 1481 upper limits, 1725 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 49.9939. Structure annealed in 68 s, f = 69.3910. Structure annealed in 71 s, f = 66.9208. Structure annealed in 69 s, f = 88.3979. Structure annealed in 68 s, f = 54.5127. Structure annealed in 68 s, f = 89.3220. Structure annealed in 68 s, f = 74.9427. Structure annealed in 69 s, f = 69.0573. Structure annealed in 55 s, f = 56.4577. Structure annealed in 58 s, f = 120.326. Structure annealed in 66 s, f = 49.2107. Structure annealed in 69 s, f = 66.4041. Structure annealed in 67 s, f = 77.2767. Structure annealed in 72 s, f = 408.625. Structure annealed in 67 s, f = 83.9667. Structure annealed in 68 s, f = 64.6772. Structure annealed in 69 s, f = 64.3384. Structure annealed in 69 s, f = 61.4434. Structure annealed in 61 s, f = 475.458. Structure annealed in 55 s, f = 70.6976. Structure annealed in 68 s, f = 65.2099. Structure annealed in 69 s, f = 63.1543. Structure annealed in 68 s, f = 69.1409. Structure annealed in 68 s, f = 49.7986. Structure annealed in 68 s, f = 55.3149. Structure annealed in 71 s, f = 58.7768. Structure annealed in 70 s, f = 78.4454. Structure annealed in 68 s, f = 60.0956. Structure annealed in 68 s, f = 71.7670. Structure annealed in 70 s, f = 71.5645. Structure annealed in 67 s, f = 58.8673. Structure annealed in 67 s, f = 82.2312. Structure annealed in 75 s, f = 542.068. Structure annealed in 67 s, f = 67.7490. Structure annealed in 74 s, f = 299.280. Structure annealed in 71 s, f = 67.0720. Structure annealed in 55 s, f = 55.3552. Structure annealed in 58 s, f = 61.3339. Structure annealed in 70 s, f = 332.323. Structure annealed in 68 s, f = 56.2707. Structure annealed in 71 s, f = 367.129. Structure annealed in 69 s, f = 119.800. Structure annealed in 68 s, f = 54.5971. Structure annealed in 70 s, f = 64.3197. Structure annealed in 69 s, f = 83.5724. Structure annealed in 70 s, f = 71.8012. Structure annealed in 66 s, f = 68.8382. Structure annealed in 65 s, f = 53.4271. Structure annealed in 58 s, f = 62.2613. Structure annealed in 72 s, f = 371.931. Structure annealed in 67 s, f = 67.6050. Structure annealed in 72 s, f = 400.490. Structure annealed in 56 s, f = 68.6375. Structure annealed in 72 s, f = 91.8515. Structure annealed in 70 s, f = 66.3062. Structure annealed in 71 s, f = 90.8247. Structure annealed in 68 s, f = 85.3822. Structure annealed in 67 s, f = 93.8525. Structure annealed in 69 s, f = 387.928. Structure annealed in 68 s, f = 67.0637. Structure annealed in 67 s, f = 50.6682. Structure annealed in 72 s, f = 203.563. Structure annealed in 72 s, f = 55.7532. Structure annealed in 69 s, f = 83.2590. Structure annealed in 55 s, f = 70.2114. Structure annealed in 58 s, f = 241.325. Structure annealed in 67 s, f = 61.6629. Structure annealed in 72 s, f = 392.727. Structure annealed in 66 s, f = 71.5476. Structure annealed in 71 s, f = 306.672. Structure annealed in 69 s, f = 57.9719. Structure annealed in 71 s, f = 73.4524. Structure annealed in 71 s, f = 97.8134. Structure annealed in 71 s, f = 84.1010. Structure annealed in 68 s, f = 137.708. Structure annealed in 66 s, f = 67.5985. Structure annealed in 67 s, f = 57.6448. Structure annealed in 68 s, f = 78.5858. Structure annealed in 70 s, f = 63.8368. Structure annealed in 67 s, f = 48.9898. Structure annealed in 73 s, f = 458.553. Structure annealed in 71 s, f = 64.0173. Structure annealed in 59 s, f = 283.501. Structure annealed in 54 s, f = 67.5741. Structure annealed in 68 s, f = 85.4481. Structure annealed in 67 s, f = 66.2116. Structure annealed in 68 s, f = 60.5184. Structure annealed in 68 s, f = 63.4977. Structure annealed in 73 s, f = 443.583. Structure annealed in 73 s, f = 375.847. Structure annealed in 70 s, f = 69.6409. Structure annealed in 70 s, f = 65.4979. Structure annealed in 69 s, f = 77.9860. Structure annealed in 67 s, f = 57.5270. Structure annealed in 71 s, f = 373.262. Structure annealed in 55 s, f = 75.4733. Structure annealed in 58 s, f = 52.2525. Structure annealed in 68 s, f = 102.582. Structure annealed in 57 s, f = 47.1075. Structure annealed in 56 s, f = 91.6381. 100 structures finished in 804 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 47.11 18 0.1022 1.60 36 37.0 0.36 18 2.7888 12.01 2 48.99 16 0.1028 1.66 43 38.7 0.46 23 3.1576 15.56 3 49.21 20 0.1020 1.59 47 39.8 0.41 30 3.3347 13.38 4 49.80 18 0.1013 1.60 42 41.8 0.43 16 3.3582 16.67 5 49.99 19 0.1018 1.69 42 41.2 0.67 19 2.8110 12.40 6 50.67 17 0.1032 1.59 51 42.0 0.39 16 3.0387 12.88 7 52.25 22 0.1038 1.60 50 45.6 0.43 15 3.0307 17.80 8 53.43 20 0.1079 1.69 44 42.9 0.55 23 2.9629 13.22 9 54.51 24 0.1052 1.59 46 44.8 0.69 21 3.0859 12.34 10 54.60 24 0.1104 1.61 32 42.8 0.41 20 3.0139 12.91 11 55.32 23 0.1064 1.51 50 47.0 0.47 22 3.1986 15.42 12 55.36 23 0.1044 1.59 56 47.0 0.45 24 3.7795 18.88 13 55.75 23 0.1103 1.69 38 41.6 0.50 22 3.2617 15.32 14 56.27 18 0.1050 1.59 56 48.2 0.53 27 3.9086 20.51 15 56.46 26 0.1098 1.60 42 43.6 0.50 21 3.0229 11.75 16 57.53 29 0.1082 1.16 62 47.6 0.43 20 3.5583 17.33 17 57.64 26 0.1068 1.09 53 48.8 0.43 28 4.0793 19.06 18 57.97 21 0.1099 1.64 53 45.0 0.69 17 3.2474 18.00 19 58.78 25 0.1115 1.59 57 47.7 0.43 19 3.1183 15.76 20 58.87 24 0.1077 1.49 58 49.8 0.61 23 3.9390 23.78 Ave 54.02 22 0.1060 1.56 48 44.2 0.49 21 3.2848 15.75 +/- 3.54 3 0.0032 0.15 8 3.5 0.10 4 0.3681 3.18 Min 47.11 16 0.1013 1.09 32 37.0 0.36 15 2.7888 11.75 Max 58.87 29 0.1115 1.69 62 49.8 0.69 30 4.0793 23.78 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: 848 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle3.upl" read, 1481 upper limits, 1725 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2584 upper limits added, 4/45 at lower/upper bound, average 4.06 A. 536 duplicate distance constraints deleted. 582 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1466 upper limits, 1678 assignments. Distance bounds: -2.99 A: 42 2.9% 3.00-3.99 A: 607 41.4% 4.00-4.99 A: 665 45.4% 5.00-5.99 A: 152 10.4% 6.00- A: 0 0.0% All: 1466 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 1466 upper limits, 1678 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 11.0565. Structure annealed in 70 s, f = 259.960. Structure annealed in 68 s, f = 35.2529. Structure annealed in 72 s, f = 320.870. Structure annealed in 65 s, f = 5.34548. Structure annealed in 63 s, f = 16.2206. Structure annealed in 66 s, f = 26.7569. Structure annealed in 65 s, f = 12.6470. Structure annealed in 52 s, f = 9.28115. Structure annealed in 53 s, f = 36.7035. Structure annealed in 65 s, f = 49.6450. Structure annealed in 65 s, f = 18.4735. Structure annealed in 68 s, f = 15.1970. Structure annealed in 67 s, f = 28.4093. Structure annealed in 63 s, f = 11.0451. Structure annealed in 70 s, f = 24.0296. Structure annealed in 67 s, f = 10.8789. Structure annealed in 72 s, f = 291.872. Structure annealed in 57 s, f = 172.339. Structure annealed in 55 s, f = 26.7035. Structure annealed in 66 s, f = 10.9289. Structure annealed in 64 s, f = 7.08067. Structure annealed in 68 s, f = 266.391. Structure annealed in 66 s, f = 13.9256. Structure annealed in 71 s, f = 283.880. Structure annealed in 65 s, f = 14.5876. Structure annealed in 69 s, f = 37.8093. Structure annealed in 71 s, f = 40.8343. Structure annealed in 71 s, f = 109.419. Structure annealed in 72 s, f = 373.789. Structure annealed in 67 s, f = 25.8315. Structure annealed in 65 s, f = 9.60707. Structure annealed in 69 s, f = 54.8546. Structure annealed in 70 s, f = 296.902. Structure annealed in 68 s, f = 22.1601. Structure annealed in 66 s, f = 7.22600. Structure annealed in 55 s, f = 80.8120. Structure annealed in 54 s, f = 25.1620. Structure annealed in 67 s, f = 12.2918. Structure annealed in 67 s, f = 32.0359. Structure annealed in 66 s, f = 12.6137. Structure annealed in 66 s, f = 41.7704. Structure annealed in 70 s, f = 171.317. Structure annealed in 67 s, f = 27.2519. Structure annealed in 68 s, f = 20.4978. Structure annealed in 68 s, f = 24.1795. Structure annealed in 53 s, f = 21.1966. Structure annealed in 52 s, f = 33.4384. Structure annealed in 66 s, f = 33.7377. Structure annealed in 66 s, f = 24.3540. Structure annealed in 67 s, f = 32.5318. Structure annealed in 67 s, f = 37.2651. Structure annealed in 70 s, f = 178.588. Structure annealed in 66 s, f = 16.8711. Structure annealed in 69 s, f = 282.985. Structure annealed in 68 s, f = 38.6626. Structure annealed in 67 s, f = 11.3154. Structure annealed in 65 s, f = 31.7334. Structure annealed in 69 s, f = 285.790. Structure annealed in 65 s, f = 19.4248. Structure annealed in 68 s, f = 78.7710. Structure annealed in 65 s, f = 12.1153. Structure annealed in 69 s, f = 10.6533. Structure annealed in 65 s, f = 8.93523. Structure annealed in 54 s, f = 27.2613. Structure annealed in 57 s, f = 336.181. Structure annealed in 67 s, f = 23.3567. Structure annealed in 67 s, f = 14.8121. Structure annealed in 65 s, f = 17.6152. Structure annealed in 67 s, f = 55.5965. Structure annealed in 66 s, f = 15.8330. Structure annealed in 67 s, f = 13.7965. Structure annealed in 69 s, f = 18.4325. Structure annealed in 70 s, f = 13.6755. Structure annealed in 67 s, f = 12.4256. Structure annealed in 66 s, f = 10.6814. Structure annealed in 64 s, f = 6.25048. Structure annealed in 65 s, f = 13.9594. Structure annealed in 64 s, f = 22.3013. Structure annealed in 66 s, f = 19.7401. Structure annealed in 54 s, f = 26.7299. Structure annealed in 55 s, f = 34.8134. Structure annealed in 66 s, f = 55.5172. Structure annealed in 68 s, f = 12.4118. Structure annealed in 66 s, f = 15.3985. Structure annealed in 68 s, f = 232.055. Structure annealed in 72 s, f = 338.688. Structure annealed in 66 s, f = 9.99310. Structure annealed in 66 s, f = 22.4729. Structure annealed in 72 s, f = 282.447. Structure annealed in 69 s, f = 36.4347. Structure annealed in 70 s, f = 13.6266. Structure annealed in 50 s, f = 8.38097. Structure annealed in 54 s, f = 28.7455. Structure annealed in 66 s, f = 8.09953. Structure annealed in 67 s, f = 22.8288. Structure annealed in 66 s, f = 12.9033. Structure annealed in 65 s, f = 25.1947. Structure annealed in 68 s, f = 349.543. Structure annealed in 64 s, f = 11.1235. 100 structures finished in 763 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.35 2 0.0209 0.45 12 15.5 0.33 1 1.2403 5.16 2 6.25 6 0.0264 0.56 10 14.9 0.30 6 1.7122 8.06 3 7.08 6 0.0292 0.90 11 16.2 0.39 3 1.4978 7.01 4 7.23 5 0.0250 0.42 13 17.3 0.38 3 1.9603 16.36 5 8.10 4 0.0237 0.46 17 19.7 0.33 9 2.1286 16.01 6 8.38 6 0.0275 0.56 20 21.9 0.39 1 1.2967 7.52 7 8.94 3 0.0287 0.67 18 21.3 0.33 4 2.1517 15.78 8 9.28 5 0.0266 0.43 18 20.9 0.42 6 2.5384 21.19 9 9.61 5 0.0289 0.53 22 19.4 0.47 4 2.1183 19.23 10 9.99 12 0.0369 0.80 15 23.1 0.32 2 1.4020 7.94 11 10.65 12 0.0382 0.82 15 21.3 0.36 2 1.8801 14.30 12 10.68 11 0.0354 0.82 16 21.2 0.41 6 2.2287 15.79 13 10.88 10 0.0359 0.93 19 20.9 0.37 11 2.0818 8.69 14 10.93 11 0.0382 0.66 14 21.1 0.39 7 2.0842 13.00 15 11.05 6 0.0328 0.67 21 25.2 0.32 6 2.2079 15.96 16 11.06 10 0.0366 0.98 23 22.0 0.47 6 1.5968 8.55 17 11.12 13 0.0383 0.59 23 21.9 0.45 7 1.6270 6.76 18 11.32 9 0.0373 1.00 17 22.6 0.44 6 1.6368 6.92 19 12.12 12 0.0368 0.83 28 24.0 0.46 2 1.6911 7.62 20 12.29 10 0.0415 0.99 23 25.2 0.32 5 1.5836 8.92 Ave 9.61 8 0.0322 0.70 18 20.8 0.38 5 1.8332 11.54 +/- 1.93 3 0.0058 0.19 5 2.8 0.05 3 0.3449 4.73 Min 5.35 2 0.0209 0.42 10 14.9 0.30 1 1.2403 5.16 Max 12.29 13 0.0415 1.00 28 25.2 0.47 11 2.5384 21.19 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: 806 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle4.upl" read, 1466 upper limits, 1678 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2569 upper limits added, 4/61 at lower/upper bound, average 4.09 A. 556 duplicate distance constraints deleted. 576 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1437 upper limits, 1596 assignments. Distance bounds: -2.99 A: 43 3.0% 3.00-3.99 A: 564 39.2% 4.00-4.99 A: 621 43.2% 5.00-5.99 A: 209 14.5% 6.00- A: 0 0.0% All: 1437 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 1437 upper limits, 1596 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 3.97913. Structure annealed in 65 s, f = 6.98996. Structure annealed in 68 s, f = 5.14894. Structure annealed in 66 s, f = 4.42291. Structure annealed in 63 s, f = 9.06316. Structure annealed in 64 s, f = 19.3985. Structure annealed in 65 s, f = 32.5961. Structure annealed in 66 s, f = 34.9458. Structure annealed in 55 s, f = 17.8469. Structure annealed in 54 s, f = 4.35420. Structure annealed in 64 s, f = 8.25227. Structure annealed in 63 s, f = 5.11400. Structure annealed in 65 s, f = 6.37396. Structure annealed in 64 s, f = 5.35034. Structure annealed in 72 s, f = 281.656. Structure annealed in 67 s, f = 8.78513. Structure annealed in 65 s, f = 4.05345. Structure annealed in 66 s, f = 35.7297. Structure annealed in 55 s, f = 7.00176. Structure annealed in 58 s, f = 303.525. Structure annealed in 70 s, f = 263.528. Structure annealed in 64 s, f = 3.80677. Structure annealed in 67 s, f = 227.959. Structure annealed in 64 s, f = 4.89835. Structure annealed in 68 s, f = 20.3493. Structure annealed in 66 s, f = 16.9543. Structure annealed in 71 s, f = 271.369. Structure annealed in 66 s, f = 15.8442. Structure annealed in 65 s, f = 3.02394. Structure annealed in 66 s, f = 12.0995. Structure annealed in 65 s, f = 4.61383. Structure annealed in 64 s, f = 35.9793. Structure annealed in 64 s, f = 13.6815. Structure annealed in 66 s, f = 9.18820. Structure annealed in 66 s, f = 10.5671. Structure annealed in 68 s, f = 16.0008. Structure annealed in 58 s, f = 239.193. Structure annealed in 58 s, f = 292.697. Structure annealed in 63 s, f = 7.00609. Structure annealed in 63 s, f = 12.8902. Structure annealed in 65 s, f = 14.8303. Structure annealed in 65 s, f = 5.31039. Structure annealed in 64 s, f = 4.80738. Structure annealed in 68 s, f = 20.2030. Structure annealed in 66 s, f = 14.5371. Structure annealed in 69 s, f = 12.7084. Structure annealed in 64 s, f = 27.0404. Structure annealed in 65 s, f = 5.78148. Structure annealed in 63 s, f = 7.71716. Structure annealed in 64 s, f = 4.66065. Structure annealed in 72 s, f = 135.668. Structure annealed in 66 s, f = 8.88056. Structure annealed in 65 s, f = 3.92350. Structure annealed in 55 s, f = 24.8367. Structure annealed in 54 s, f = 19.4320. Structure annealed in 66 s, f = 3.65946. Structure annealed in 68 s, f = 269.377. Structure annealed in 65 s, f = 21.0498. Structure annealed in 64 s, f = 5.72658. Structure annealed in 63 s, f = 13.5131. Structure annealed in 66 s, f = 34.3723. Structure annealed in 66 s, f = 8.35233. Structure annealed in 71 s, f = 274.677. Structure annealed in 65 s, f = 10.3994. Structure annealed in 54 s, f = 7.23747. Structure annealed in 53 s, f = 7.95601. Structure annealed in 64 s, f = 42.8462. Structure annealed in 68 s, f = 178.083. Structure annealed in 66 s, f = 84.5278. Structure annealed in 66 s, f = 22.0516. Structure annealed in 66 s, f = 4.75499. Structure annealed in 64 s, f = 23.1401. Structure annealed in 70 s, f = 129.068. Structure annealed in 66 s, f = 15.8713. Structure annealed in 67 s, f = 82.7795. Structure annealed in 65 s, f = 24.6728. Structure annealed in 65 s, f = 12.9187. Structure annealed in 66 s, f = 30.4548. Structure annealed in 67 s, f = 20.5601. Structure annealed in 67 s, f = 4.64312. Structure annealed in 64 s, f = 5.96111. Structure annealed in 66 s, f = 11.6152. Structure annealed in 55 s, f = 21.3625. Structure annealed in 52 s, f = 3.81781. Structure annealed in 62 s, f = 6.22426. Structure annealed in 65 s, f = 16.6552. Structure annealed in 65 s, f = 6.78042. Structure annealed in 64 s, f = 11.4939. Structure annealed in 64 s, f = 9.78728. Structure annealed in 65 s, f = 7.63134. Structure annealed in 70 s, f = 73.1203. Structure annealed in 69 s, f = 8.38478. Structure annealed in 64 s, f = 7.82259. Structure annealed in 64 s, f = 11.0055. Structure annealed in 62 s, f = 12.3610. Structure annealed in 57 s, f = 7.88701. Structure annealed in 56 s, f = 25.7785. Structure annealed in 55 s, f = 22.0237. Structure annealed in 62 s, f = 17.5487. Structure annealed in 53 s, f = 2.35462. 100 structures finished in 778 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.35 12 0.0133 0.30 8 8.2 0.30 0 0.6760 2.98 2 3.02 17 0.0150 0.27 7 9.9 0.30 0 0.7597 4.77 3 3.66 17 0.0155 0.41 9 10.4 0.39 2 1.1680 7.12 4 3.81 19 0.0176 0.56 8 11.8 0.39 1 0.8193 5.53 5 3.82 22 0.0202 0.64 6 11.6 0.30 0 0.9190 4.73 6 3.92 25 0.0200 0.40 7 12.0 0.30 1 0.9267 6.82 7 3.98 14 0.0133 0.25 11 12.3 0.41 0 0.8390 4.52 8 4.05 25 0.0234 0.68 6 9.6 0.30 2 1.2051 6.81 9 4.35 21 0.0170 0.38 13 13.3 0.30 3 1.3104 6.91 10 4.42 24 0.0213 0.63 12 12.9 0.30 0 0.6682 3.34 11 4.61 22 0.0185 0.42 12 12.9 0.30 2 1.4226 12.04 12 4.64 15 0.0180 0.55 13 12.2 0.40 2 1.0537 5.13 13 4.66 27 0.0184 0.36 12 14.1 0.33 2 1.0469 7.21 14 4.76 29 0.0222 0.51 11 12.6 0.32 2 1.1470 6.98 15 4.81 27 0.0238 0.49 7 12.4 0.28 2 1.2594 11.97 16 4.90 22 0.0182 0.39 13 15.6 0.30 2 1.1972 6.27 17 5.11 16 0.0200 0.44 14 14.6 0.34 0 0.6726 3.31 18 5.15 27 0.0209 0.48 11 14.3 0.30 2 1.2926 7.74 19 5.31 26 0.0192 0.44 14 14.9 0.35 0 0.9039 4.27 20 5.35 27 0.0227 0.63 10 13.8 0.30 7 1.7259 9.87 Ave 4.33 22 0.0189 0.46 10 12.5 0.33 2 1.0507 6.42 +/- 0.75 5 0.0030 0.12 3 1.8 0.04 2 0.2738 2.50 Min 2.35 12 0.0133 0.25 6 8.2 0.28 0 0.6682 2.98 Max 5.35 29 0.0238 0.68 14 15.6 0.41 7 1.7259 12.04 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: 820 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle5.upl" read, 1437 upper limits, 1596 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2547 upper limits added, 4/86 at lower/upper bound, average 4.10 A. 568 duplicate distance constraints deleted. 573 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1406 upper limits, 1531 assignments. Distance bounds: -2.99 A: 42 3.0% 3.00-3.99 A: 549 39.0% 4.00-4.99 A: 601 42.7% 5.00-5.99 A: 214 15.2% 6.00- A: 0 0.0% All: 1406 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 1406 upper limits, 1531 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 14.5797. Structure annealed in 63 s, f = 11.4703. Structure annealed in 62 s, f = 3.72333. Structure annealed in 67 s, f = 5.61078. Structure annealed in 65 s, f = 45.2929. Structure annealed in 63 s, f = 6.75772. Structure annealed in 63 s, f = 8.70395. Structure annealed in 65 s, f = 6.58920. Structure annealed in 53 s, f = 2.44837. Structure annealed in 52 s, f = 2.45979. Structure annealed in 67 s, f = 2.37285. Structure annealed in 64 s, f = 1.84610. Structure annealed in 65 s, f = 7.64359. Structure annealed in 67 s, f = 199.519. Structure annealed in 64 s, f = 6.24165. Structure annealed in 67 s, f = 21.7967. Structure annealed in 65 s, f = 6.03463. Structure annealed in 68 s, f = 7.98733. Structure annealed in 54 s, f = 14.2146. Structure annealed in 55 s, f = 67.0314. Structure annealed in 64 s, f = 4.30164. Structure annealed in 64 s, f = 13.5886. Structure annealed in 69 s, f = 254.181. Structure annealed in 67 s, f = 261.281. Structure annealed in 64 s, f = 4.59056. Structure annealed in 67 s, f = 257.141. Structure annealed in 64 s, f = 2.57313. Structure annealed in 70 s, f = 12.1992. Structure annealed in 63 s, f = 3.26885. Structure annealed in 66 s, f = 8.65573. Structure annealed in 65 s, f = 30.1074. Structure annealed in 63 s, f = 4.38417. Structure annealed in 70 s, f = 235.360. Structure annealed in 65 s, f = 10.0036. Structure annealed in 62 s, f = 8.28459. Structure annealed in 70 s, f = 19.6374. Structure annealed in 54 s, f = 7.98843. Structure annealed in 53 s, f = 3.52375. Structure annealed in 65 s, f = 3.78955. Structure annealed in 66 s, f = 10.4464. Structure annealed in 64 s, f = 8.94429. Structure annealed in 67 s, f = 232.000. Structure annealed in 64 s, f = 19.3079. Structure annealed in 69 s, f = 57.2800. Structure annealed in 69 s, f = 75.9547. Structure annealed in 68 s, f = 17.7836. Structure annealed in 62 s, f = 6.31924. Structure annealed in 54 s, f = 5.22837. Structure annealed in 54 s, f = 2.88077. Structure annealed in 69 s, f = 203.288. Structure annealed in 64 s, f = 2.47316. Structure annealed in 65 s, f = 7.92866. Structure annealed in 66 s, f = 11.7926. Structure annealed in 71 s, f = 99.0648. Structure annealed in 68 s, f = 32.5582. Structure annealed in 65 s, f = 36.2156. Structure annealed in 66 s, f = 34.3464. Structure annealed in 68 s, f = 266.050. Structure annealed in 63 s, f = 12.9763. Structure annealed in 65 s, f = 14.1554. Structure annealed in 64 s, f = 4.83477. Structure annealed in 67 s, f = 19.7003. Structure annealed in 66 s, f = 35.3208. Structure annealed in 66 s, f = 8.63226. Structure annealed in 55 s, f = 13.3766. Structure annealed in 54 s, f = 32.5718. Structure annealed in 65 s, f = 3.19309. Structure annealed in 66 s, f = 4.28920. Structure annealed in 61 s, f = 8.71355. Structure annealed in 64 s, f = 7.23092. Structure annealed in 67 s, f = 50.1665. Structure annealed in 66 s, f = 8.31891. Structure annealed in 66 s, f = 15.7263. Structure annealed in 66 s, f = 5.66039. Structure annealed in 64 s, f = 8.35105. Structure annealed in 63 s, f = 2.62136. Structure annealed in 64 s, f = 13.1414. Structure annealed in 63 s, f = 4.28541. Structure annealed in 63 s, f = 2.80688. Structure annealed in 69 s, f = 20.2668. Structure annealed in 66 s, f = 21.0747. Structure annealed in 54 s, f = 99.8910. Structure annealed in 53 s, f = 14.4205. Structure annealed in 68 s, f = 4.29479. Structure annealed in 63 s, f = 5.33506. Structure annealed in 67 s, f = 21.0467. Structure annealed in 68 s, f = 144.452. Structure annealed in 69 s, f = 246.932. Structure annealed in 66 s, f = 12.2125. Structure annealed in 63 s, f = 7.24350. Structure annealed in 68 s, f = 1.25440. Structure annealed in 69 s, f = 209.787. Structure annealed in 62 s, f = 4.50126. Structure annealed in 55 s, f = 207.072. Structure annealed in 53 s, f = 7.41191. Structure annealed in 64 s, f = 31.4251. Structure annealed in 62 s, f = 5.52880. Structure annealed in 65 s, f = 11.7115. Structure annealed in 65 s, f = 4.12336. Structure annealed in 63 s, f = 203.098. 100 structures finished in 762 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.25 2 0.0053 0.16 5 5.3 0.30 0 0.3265 1.84 2 1.85 4 0.0141 0.65 4 5.7 0.30 1 0.6877 5.62 3 2.37 13 0.0156 0.52 4 7.3 0.29 1 0.9091 8.78 4 2.45 8 0.0145 0.61 7 7.7 0.30 0 0.6375 3.36 5 2.46 12 0.0151 0.51 5 8.0 0.30 1 0.9371 8.33 6 2.47 8 0.0095 0.20 8 8.9 0.30 0 0.7969 3.96 7 2.57 9 0.0161 0.58 6 8.0 0.30 0 0.3877 2.51 8 2.62 18 0.0166 0.41 4 8.5 0.30 1 0.9344 5.52 9 2.81 11 0.0171 0.47 5 8.4 0.29 1 0.9751 9.54 10 2.88 7 0.0111 0.29 10 9.6 0.32 0 0.6526 4.05 11 3.19 14 0.0182 0.62 9 9.9 0.30 1 0.7919 6.89 12 3.27 12 0.0118 0.37 10 10.4 0.42 1 0.7127 5.87 13 3.52 6 0.0226 0.94 6 8.1 0.30 0 0.7840 4.13 14 3.72 12 0.0214 0.64 8 9.7 0.30 0 0.7768 4.59 15 3.79 9 0.0155 0.56 9 11.0 0.41 4 1.1737 6.95 16 4.12 18 0.0205 0.62 8 10.5 0.37 1 1.0965 8.16 17 4.29 17 0.0196 0.57 10 10.6 0.47 2 1.0635 5.70 18 4.29 17 0.0233 0.71 8 11.1 0.30 2 0.9524 6.60 19 4.29 13 0.0200 0.75 11 12.6 0.30 1 1.1294 6.30 20 4.30 8 0.0213 0.92 11 10.6 0.31 1 0.8865 9.63 Ave 3.13 11 0.0165 0.56 7 9.1 0.33 1 0.8306 5.92 +/- 0.87 4 0.0045 0.20 2 1.8 0.05 1 0.2191 2.19 Min 1.25 2 0.0053 0.16 4 5.3 0.29 0 0.3265 1.84 Max 4.30 18 0.0233 0.94 11 12.6 0.47 4 1.1737 9.63 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: 803 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2203 peaks, 1165 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 665 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 690 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 34 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle6.upl" read, 1406 upper limits, 1531 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1744 of 4516 peaks, 1823 of 4836 assignments selected. Peak list "n15no-cycle7.peaks" written, 1744 peaks, 1276 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1744 peaks, 1085 assignments. 2203 of 4516 peaks, 2437 of 4836 assignments selected. Peak list "c13no-cycle7.peaks" written, 2203 peaks, 1813 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2203 peaks, 1165 assignments. 569 of 4516 peaks, 576 of 4836 assignments selected. Peak list "c13ar-cycle7.peaks" written, 569 peaks, 205 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 569 peaks, 34 assignments. 2534 upper limits added, 4/90 at lower/upper bound, average 4.10 A. 576 duplicate distance constraints deleted. 180 ambiguous distance constraints replaced by 302 unambiguous ones. 648 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1432 upper limits, 1432 assignments. Distance bounds: -2.99 A: 37 2.6% 3.00-3.99 A: 538 37.6% 4.00-4.99 A: 607 42.4% 5.00-5.99 A: 250 17.5% 6.00- A: 0 0.0% All: 1432 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1432 upper limits, 1432 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 65 s, f = 14.9759. Structure annealed in 64 s, f = 8.08989. Structure annealed in 66 s, f = 6.52188. Structure annealed in 67 s, f = 18.8428. Structure annealed in 64 s, f = 7.94689. Structure annealed in 67 s, f = 13.8863. Structure annealed in 66 s, f = 66.2162. Structure annealed in 63 s, f = 4.62828. Structure annealed in 60 s, f = 212.761. Structure annealed in 61 s, f = 6.38481. Structure annealed in 66 s, f = 8.01165. Structure annealed in 63 s, f = 3.29703. Structure annealed in 64 s, f = 36.2675. Structure annealed in 68 s, f = 76.1212. Structure annealed in 64 s, f = 6.29930. Structure annealed in 62 s, f = 13.0343. Structure annealed in 65 s, f = 5.37607. Structure annealed in 69 s, f = 9.78544. Structure annealed in 61 s, f = 7.36355. Structure annealed in 58 s, f = 5.85144. Structure annealed in 68 s, f = 93.0164. Structure annealed in 64 s, f = 3.69665. Structure annealed in 66 s, f = 401.164. Structure annealed in 64 s, f = 7.30547. Structure annealed in 67 s, f = 9.92788. Structure annealed in 62 s, f = 3.17770. Structure annealed in 63 s, f = 15.2735. Structure annealed in 67 s, f = 6.93485. Structure annealed in 55 s, f = 24.9721. Structure annealed in 53 s, f = 1.37864. Structure annealed in 66 s, f = 189.622. Structure annealed in 67 s, f = 17.5714. Structure annealed in 63 s, f = 3.17021. Structure annealed in 65 s, f = 12.6025. Structure annealed in 60 s, f = 17.2605. Structure annealed in 65 s, f = 8.19606. Structure annealed in 64 s, f = 3.77151. Structure annealed in 67 s, f = 9.20996. Structure annealed in 63 s, f = 12.0646. Structure annealed in 62 s, f = 6.75080. Structure annealed in 67 s, f = 260.801. Structure annealed in 63 s, f = 14.0379. Structure annealed in 63 s, f = 3.44600. Structure annealed in 64 s, f = 2.84175. Structure annealed in 66 s, f = 37.1768. Structure annealed in 54 s, f = 5.18589. Structure annealed in 72 s, f = 250.622. Structure annealed in 57 s, f = 80.4761. Structure annealed in 64 s, f = 60.9447. Structure annealed in 63 s, f = 36.1018. Structure annealed in 67 s, f = 126.685. Structure annealed in 64 s, f = 6.34440. Structure annealed in 64 s, f = 10.9850. Structure annealed in 65 s, f = 3.99412. Structure annealed in 65 s, f = 5.87234. Structure annealed in 66 s, f = 12.2170. Structure annealed in 60 s, f = 2.31535. Structure annealed in 64 s, f = 13.2485. Structure annealed in 63 s, f = 10.0870. Structure annealed in 65 s, f = 4.18450. Structure annealed in 63 s, f = 2.73247. Structure annealed in 65 s, f = 9.74748. Structure annealed in 65 s, f = 21.2716. Structure annealed in 66 s, f = 36.2098. Structure annealed in 60 s, f = 49.2873. Structure annealed in 72 s, f = 265.316. Structure annealed in 65 s, f = 6.50651. Structure annealed in 63 s, f = 2.18997. Structure annealed in 65 s, f = 6.25771. Structure annealed in 63 s, f = 4.07073. Structure annealed in 65 s, f = 3.63180. Structure annealed in 63 s, f = 1.70723. Structure annealed in 65 s, f = 6.92434. Structure annealed in 57 s, f = 5.97953. Structure annealed in 66 s, f = 35.1583. Structure annealed in 62 s, f = 133.741. Structure annealed in 68 s, f = 176.651. Structure annealed in 69 s, f = 309.521. Structure annealed in 63 s, f = 3.15708. Structure annealed in 64 s, f = 19.2314. Structure annealed in 64 s, f = 19.7641. Structure annealed in 65 s, f = 2.42339. Structure annealed in 65 s, f = 2.93628. Structure annealed in 67 s, f = 11.3717. Structure annealed in 52 s, f = 13.5133. Structure annealed in 65 s, f = 21.4999. Structure annealed in 63 s, f = 6.45756. Structure annealed in 61 s, f = 2.30203. Structure annealed in 66 s, f = 246.334. Structure annealed in 53 s, f = 4.24934. Structure annealed in 63 s, f = 3.43839. Structure annealed in 64 s, f = 14.6142. Structure annealed in 66 s, f = 2.70244. Structure annealed in 62 s, f = 22.7452. Structure annealed in 63 s, f = 5.31579. Structure annealed in 64 s, f = 39.9146. Structure annealed in 63 s, f = 2.20576. Structure annealed in 64 s, f = 5.90788. Structure annealed in 66 s, f = 80.3752. Structure annealed in 62 s, f = 2.38366. 100 structures finished in 720 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.38 3 0.0063 0.14 4 6.6 0.27 0 0.4754 2.50 2 1.71 11 0.0102 0.21 3 7.1 0.30 0 0.6707 3.42 3 2.19 9 0.0154 0.52 5 6.6 0.30 0 0.5322 3.48 4 2.21 8 0.0166 0.70 4 6.5 0.30 0 0.4201 2.22 5 2.30 6 0.0124 0.41 6 7.0 0.30 0 0.7327 3.29 6 2.32 4 0.0098 0.25 7 8.9 0.30 0 0.6009 3.05 7 2.38 9 0.0166 0.53 4 7.1 0.30 0 0.5513 3.44 8 2.42 10 0.0158 0.42 5 7.9 0.33 0 0.5577 2.65 9 2.70 13 0.0166 0.51 5 9.1 0.30 0 0.9462 4.59 10 2.73 12 0.0161 0.45 6 8.7 0.30 1 0.9768 7.84 11 2.84 16 0.0193 0.51 6 8.6 0.30 0 0.8424 4.60 12 2.94 11 0.0188 0.53 5 9.4 0.30 0 0.7422 3.56 13 3.16 19 0.0221 0.51 4 8.7 0.30 0 0.7700 3.32 14 3.17 8 0.0212 0.78 6 7.7 0.30 2 0.8798 7.46 15 3.18 16 0.0181 0.52 6 8.2 0.38 0 0.7570 4.55 16 3.30 14 0.0230 0.71 6 8.1 0.34 0 0.6665 3.74 17 3.44 15 0.0244 0.52 5 8.0 0.30 1 0.8067 6.72 18 3.45 24 0.0199 0.69 6 10.2 0.30 1 0.8073 5.88 19 3.63 21 0.0218 0.50 7 10.3 0.30 2 1.0627 7.18 20 3.70 13 0.0198 0.65 7 9.6 0.39 0 0.6465 2.87 Ave 2.76 12 0.0172 0.50 5 8.2 0.31 0 0.7223 4.32 +/- 0.62 5 0.0046 0.16 1 1.1 0.03 1 0.1672 1.71 Min 1.38 3 0.0063 0.14 3 6.5 0.27 0 0.4201 2.22 Max 3.70 24 0.0244 0.78 7 10.3 0.39 2 1.0627 7.84 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: 762 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.1/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, 1432 upper limits, 1432 assignments. Chemical shift list "at5g39720.prot" read, 1525 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1024 not found in chemical shift list. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1524 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1797 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1085 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 18 HIS HB2 HB3 1.2175 20 ******************** swapped 40 PRO HG2 HG3 0.3591 20 ******************** swapped 48 PRO HG2 HG3 0.4740 20 -------------------- as input 48 PRO HD2 HD3 0.2101 20 -------------------- as input 51 GLN HG2 HG3 0.5516 20 -------------------- as input 76 LEU HB2 HB3 0.2562 20 ******************** swapped 78 GLY HA2 HA3 0.3864 20 ******************** swapped 97 ARG HB2 HB3 0.4573 20 -------------------- as input 98 VAL QG1 QG2 6.3218 20 -------------------- as input 101 GLY HA2 HA3 1.7747 20 ******************** swapped 107 ASN HD21 HD22 0.3883 20 ******************** swapped 111 MET HB2 HB3 1.7801 20 -------------------- as input 114 LYS HB2 HB3 1.3429 20 ******************** swapped 133 GLU HG2 HG3 0.2346 20 -------------------- as input 14 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1525 chemical shifts. Macro file "finalstereo.cya" written, 14 stereospecific assignments. Number of modified constraints: 1457 Distance constraint file "final.upl" written, 1457 upper limits, 1457 assignments. Distance bounds: -2.99 A: 45 3.1% 3.00-3.99 A: 560 38.4% 4.00-4.99 A: 626 43.0% 5.00-5.99 A: 222 15.2% 6.00- A: 4 0.3% All: 1457 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 14 stereospecific assignments defined. Distance constraint file "final.upl" read, 1457 upper limits, 1457 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 27.9606. Structure annealed in 67 s, f = 22.4073. Structure annealed in 71 s, f = 197.373. Structure annealed in 66 s, f = 1.10910. Structure annealed in 66 s, f = 11.8346. Structure annealed in 66 s, f = 6.98698. Structure annealed in 66 s, f = 10.2185. Structure annealed in 65 s, f = 12.1946. Structure annealed in 59 s, f = 10.5322. Structure annealed in 65 s, f = 1.42467. Structure annealed in 58 s, f = 2.59153. Structure annealed in 71 s, f = 135.134. Structure annealed in 68 s, f = 12.5308. Structure annealed in 70 s, f = 190.714. Structure annealed in 68 s, f = 57.3118. Structure annealed in 71 s, f = 229.870. Structure annealed in 65 s, f = 27.4817. Structure annealed in 63 s, f = 10.9427. Structure annealed in 66 s, f = 9.77990. Structure annealed in 61 s, f = 7.90246. Structure annealed in 65 s, f = 6.86297. Structure annealed in 62 s, f = 214.751. Structure annealed in 65 s, f = 11.6278. Structure annealed in 63 s, f = 6.30809. Structure annealed in 69 s, f = 187.991. Structure annealed in 68 s, f = 8.45361. Structure annealed in 66 s, f = 19.9500. Structure annealed in 69 s, f = 15.8999. Structure annealed in 71 s, f = 25.9464. Structure annealed in 65 s, f = 3.18503. Structure annealed in 63 s, f = 0.800811. Structure annealed in 66 s, f = 2.73123. Structure annealed in 65 s, f = 5.43106. Structure annealed in 65 s, f = 2.28218. Structure annealed in 63 s, f = 2.63863. Structure annealed in 72 s, f = 168.522. Structure annealed in 53 s, f = 2.69649. Structure annealed in 70 s, f = 14.2081. Structure annealed in 64 s, f = 14.0845. Structure annealed in 62 s, f = 7.53850. Structure annealed in 69 s, f = 9.68365. Structure annealed in 70 s, f = 207.801. Structure annealed in 64 s, f = 1.89000. Structure annealed in 66 s, f = 0.835772. Structure annealed in 62 s, f = 9.30295. Structure annealed in 61 s, f = 1.86735. Structure annealed in 66 s, f = 2.52503. Structure annealed in 67 s, f = 4.75685. Structure annealed in 59 s, f = 3.63824. Structure annealed in 65 s, f = 2.53443. Structure annealed in 65 s, f = 5.77033. Structure annealed in 64 s, f = 1.13663. Structure annealed in 67 s, f = 6.47582. Structure annealed in 70 s, f = 192.821. Structure annealed in 66 s, f = 16.0440. Structure annealed in 63 s, f = 25.1602. Structure annealed in 64 s, f = 6.46839. Structure annealed in 66 s, f = 49.2699. Structure annealed in 63 s, f = 7.68857. Structure annealed in 64 s, f = 0.909351. Structure annealed in 63 s, f = 27.1635. Structure annealed in 65 s, f = 6.10833. Structure annealed in 64 s, f = 4.89486. Structure annealed in 65 s, f = 189.318. Structure annealed in 62 s, f = 3.05624. Structure annealed in 65 s, f = 3.35569. Structure annealed in 59 s, f = 4.09143. Structure annealed in 65 s, f = 14.3033. Structure annealed in 66 s, f = 13.4522. Structure annealed in 66 s, f = 12.1235. Structure annealed in 65 s, f = 1.27954. Structure annealed in 65 s, f = 12.1134. Structure annealed in 64 s, f = 3.29466. Structure annealed in 66 s, f = 134.527. Structure annealed in 71 s, f = 177.494. Structure annealed in 59 s, f = 3.51018. Structure annealed in 59 s, f = 3.22203. Structure annealed in 64 s, f = 6.62140. Structure annealed in 61 s, f = 0.925848. Structure annealed in 71 s, f = 120.345. Structure annealed in 61 s, f = 0.937929. Structure annealed in 65 s, f = 9.20598. Structure annealed in 68 s, f = 4.00497. Structure annealed in 69 s, f = 93.1385. Structure annealed in 66 s, f = 0.857569. Structure annealed in 64 s, f = 21.2425. Structure annealed in 64 s, f = 2.67439. Structure annealed in 60 s, f = 6.63825. Structure annealed in 67 s, f = 22.1951. Structure annealed in 64 s, f = 1.55160. Structure annealed in 62 s, f = 1.59256. Structure annealed in 66 s, f = 1.69617. Structure annealed in 67 s, f = 1.08091. Structure annealed in 66 s, f = 0.760304. Structure annealed in 64 s, f = 59.7375. Structure annealed in 63 s, f = 4.79271. Structure annealed in 57 s, f = 14.2277. Structure annealed in 53 s, f = 9.11470. Structure annealed in 60 s, f = 164.494. Structure annealed in 61 s, f = 3.30040. 100 structures finished in 726 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.76 1 0.0037 0.22 2 3.5 0.24 0 0.3826 2.52 2 0.80 0 0.0016 0.05 3 3.7 0.24 0 0.4181 2.75 3 0.84 0 0.0022 0.09 2 3.8 0.24 0 0.4944 2.80 4 0.86 2 0.0036 0.16 2 3.8 0.30 0 0.4845 3.25 5 0.91 2 0.0043 0.22 4 3.9 0.25 0 0.3312 2.63 6 0.93 1 0.0034 0.20 2 4.0 0.25 0 0.3734 2.54 7 0.94 1 0.0047 0.29 3 3.2 0.27 0 0.4177 3.42 8 1.08 1 0.0046 0.27 3 4.3 0.29 0 0.3283 2.47 9 1.11 1 0.0055 0.34 4 4.2 0.28 0 0.4317 3.07 10 1.14 6 0.0076 0.24 2 4.8 0.25 0 0.4783 2.90 11 1.28 1 0.0042 0.23 5 4.7 0.29 0 0.3517 2.50 12 1.42 3 0.0093 0.53 4 4.7 0.28 0 0.3817 1.75 13 1.55 6 0.0069 0.21 5 5.3 0.28 0 0.4436 3.23 14 1.59 5 0.0078 0.34 5 5.1 0.40 0 0.5602 3.27 15 1.70 4 0.0077 0.39 6 6.3 0.30 0 0.4563 4.35 16 1.87 9 0.0108 0.39 4 5.9 0.37 0 0.4709 2.30 17 1.89 2 0.0053 0.29 8 6.7 0.34 0 0.4617 3.42 18 2.28 12 0.0151 0.74 2 7.0 0.30 0 0.6293 3.78 19 2.53 4 0.0113 0.53 7 5.6 0.30 3 1.2419 10.07 20 2.53 5 0.0103 0.53 8 7.5 0.30 0 0.4006 3.21 Ave 1.40 3 0.0065 0.31 4 4.9 0.29 0 0.4769 3.31 +/- 0.56 3 0.0034 0.16 2 1.2 0.04 1 0.1897 1.65 Min 0.76 0 0.0016 0.05 2 3.2 0.24 0 0.3283 1.75 Max 2.53 12 0.0151 0.74 8 7.5 0.40 3 1.2419 10.07 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 ------ --- --- --- --- 1 111 38 3 1 (LYS 155) 2 115 28 7 3 (ASP 123, PHE 127, LYS 156) 3 120 30 3 0 4 114 33 5 1 (LYS 156) 5 106 44 3 0 6 120 29 3 1 (LYS 155) 7 113 37 2 1 (ASN 93) 8 112 34 6 1 (TYR 60) 9 114 34 3 2 (ARG 58, ASP 172) 10 115 33 5 0 11 109 35 7 2 (LEU 55, ILE 165) 12 117 31 5 0 13 110 37 5 1 (ASP 123) 14 112 32 5 4 (HIS 2, PHE 127, LYS 155, LYS 156) 15 109 37 3 4 (ASP 13, LYS 56, TYR 60, GLU 70) 16 100 46 4 3 (ASP 13, ASP 123, ASP 172) 17 110 31 9 3 (GLU 9, ASP 13, GLU 70) 18 107 33 9 4 (HIS 7, GLU 129, GLN 160, ASP 172) 19 114 32 7 0 20 115 30 6 2 (ARG 54, LEU 55) all 73.3% 22.4% 3.3% 1.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 769 s Total computation time: 7011 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 01-Sep-2005 10:20:54