Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 01-Aug-2005 19:01:36 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node5.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1459 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 H HA QB HZ GLN 27 H HA QB QG ASP 28 H HA QB PRO 29 QG QD MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HB2 HZ ARG 54 HB2 HG2 QD LEU 55 HG QQD LYS 56 H HA QB QG QD QE GLY 57 QA ARG 58 H HB2 QG QD LEU 59 HA QB HG QQD TYR 60 H HA QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 HB2 QD1 MET 77 QE SER 81 HB2 ASP 82 HB2 GLU 83 HB2 HG2 GLU 85 HB2 ASN 86 HA QB GLU 91 H HA QB QG GLY 92 H 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 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 H HB2 QR GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HB2 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 HA QB HIS 167 HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 254 missing chemical shifts, completeness 73.4%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HB3 LEU 55 3.454 4.35 1.54 0.44 -1.40 2.43 N GLY 57 134.795 6.49 109.42 3.91 99.10 120.10 HD2 ARG 97 0.926 7.21 3.09 0.30 1.67 4.03 3 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 980 0.006 0.005 0.228 0.018 15 0.030 2 999 0.000 -0.002 0.239 0.020 23 0.030 3 999 0.013 0.100 10.115 0.950 25 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H VAL 31 8.262 8.262 0.036 14 H SER 66 8.134 8.134 0.031 13 N LYS 74 120.404 120.326 0.349 11 H ASN 86 7.418 7.414 0.042 5 H TYR 95 7.375 7.407 0.034 8 H ARG 97 8.915 8.915 0.040 13 N THR 99 108.838 118.801 10.115 9 H THR 99 8.564 8.370 0.239 11 HB3 GLU 109 1.944 1.933 0.067 6 H LYS 114 8.463 8.465 0.031 8 H TRP 118 8.795 8.795 0.035 9 H ILE 119 7.606 7.603 0.034 8 N LYS 121 123.276 123.206 0.322 12 H ASP 123 7.166 7.166 0.030 11 H GLY 128 8.602 8.602 0.030 7 HE1 HIS 139 7.327 7.375 0.048 1 N LYS 141 117.899 118.259 0.360 8 H ILE 144 8.740 8.740 0.042 10 H ILE 150 7.971 7.969 0.036 12 H MET 151 8.209 8.196 0.039 5 N GLU 152 120.657 120.753 0.331 3 H ASP 164 8.239 8.239 0.036 4 22 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 14 1 -0.067 HB3 GLU 109 45 1 -0.036 H ASP 164 182 1 0.048 HE1 HIS 139 321 1 -0.035 H ASN 86 321 2 -0.042 H ASN 86 326 2 -0.187 H THR 99 326 3 9.928 N THR 99 327 2 -0.187 H THR 99 327 3 9.928 N THR 99 330 2 -0.187 H THR 99 330 3 9.928 N THR 99 331 2 -0.187 H THR 99 331 3 9.928 N THR 99 334 2 -0.194 H THR 99 334 3 9.963 N THR 99 335 2 -0.194 H THR 99 335 3 9.963 N THR 99 338 2 -0.194 H THR 99 338 3 9.963 N THR 99 376 2 -0.039 H MET 151 379 2 -0.039 H MET 151 405 1 -0.036 H VAL 31 437 2 -0.031 H SER 66 443 2 -0.031 H SER 66 555 1 -0.031 H LYS 114 706 1 -0.035 H TRP 118 842 1 -0.195 H THR 99 890 1 -0.040 H ARG 97 1023 2 0.032 H TYR 95 1024 2 0.032 H TYR 95 1025 2 0.032 H TYR 95 1026 2 0.032 H TYR 95 1027 2 0.032 H TYR 95 1212 1 0.034 H TYR 95 1283 3 0.360 N LYS 141 1284 3 0.360 N LYS 141 1289 3 0.360 N LYS 141 1290 3 0.360 N LYS 141 1293 1 -0.030 H GLY 128 1295 3 0.360 N LYS 141 1303 2 -0.239 H THR 99 1303 3 10.115 N THR 99 1307 1 -0.228 H THR 99 1307 2 -0.239 H THR 99 1307 3 10.115 N THR 99 1314 3 -0.331 N GLU 152 1328 2 -0.036 H ILE 150 1331 2 -0.036 H ILE 150 1333 2 -0.036 H ILE 150 1360 1 -0.042 H ILE 144 1370 1 -0.034 H ILE 119 1408 3 0.322 N LYS 121 1410 3 0.322 N LYS 121 1411 3 0.322 N LYS 121 1414 3 0.322 N LYS 121 1421 1 -0.030 H ASP 123 1421 3 0.322 N LYS 121 1445 3 0.349 N LYS 74 1446 3 0.349 N LYS 74 1449 3 0.349 N LYS 74 1450 3 0.349 N LYS 74 1451 3 0.349 N LYS 74 1824 2 0.033 H TYR 95 63 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1180 0.005 0.003 0.206 0.018 25 0.030 2 1232 -0.004 -0.005 0.124 0.011 3 0.030 3 1232 -0.045 -3.523 961.974 61.408 27 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 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 1.589 1.585 0.050 2 HB2 CYS 62 2.793 2.917 0.124 3 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 H ASP 88 8.780 8.770 0.031 5 H TYR 95 7.375 7.408 0.033 1 H THR 99 8.564 8.375 0.190 2 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 H ARG 137 7.475 7.413 0.062 1 HE1 HIS 139 7.327 7.245 0.206 2 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.209 8.190 0.046 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 24 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 37 330 3 -961.974 CB PHE 53 334 3 -961.974 CB PHE 53 335 3 -961.974 CB PHE 53 336 3 -961.974 CB PHE 53 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 656 1 -0.031 H LYS 68 670 1 0.033 H TYR 95 686 1 -0.190 H THR 99 694 1 -0.189 H THR 99 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 1 0.043 HE1 HIS 139 996 1 -0.062 H ARG 137 1028 1 -0.206 HE1 HIS 139 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.039 H MET 151 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 1529 1 -0.051 H PHE 50 1574 1 -0.049 H GLN 51 1639 2 0.124 HB2 CYS 62 1640 2 0.124 HB2 CYS 62 1641 2 0.124 HB2 CYS 62 1758 1 0.042 HB3 GLN 51 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2087 1 -0.042 H ILE 144 2163 1 -0.050 HB3 GLN 51 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 -0.046 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 55 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 38 0.009 0.013 0.444 0.081 2 0.030 2 42 -0.007 -0.012 0.444 0.091 4 0.030 3 42 0.000 0.000 2.939 0.524 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 HIS 139 136.167 135.187 2.939 4 HE1 HIS 139 7.327 7.106 0.444 6 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 42 1 -0.225 HE1 HIS 139 42 2 -0.221 HE1 HIS 139 42 3 -0.980 CE1 HIS 139 648 1 0.444 HE1 HIS 139 648 2 0.444 HE1 HIS 139 648 3 2.939 CE1 HIS 139 665 2 -0.222 HE1 HIS 139 665 3 -0.980 CE1 HIS 139 690 2 -0.222 HE1 HIS 139 690 3 -0.980 CE1 HIS 139 10 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: 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-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 8 s, f = 5.61713. Structure minimized in 7 s, f = 4.76029. Structure minimized in 8 s, f = 4.12891. Structure minimized in 7 s, f = 6.45351. Structure minimized in 8 s, f = 4.10621. Structure minimized in 9 s, f = 2.77463. Structure minimized in 6 s, f = 2.46132. Structure minimized in 10 s, f = 3.93361. Structure minimized in 7 s, f = 3.06293. Structure minimized in 8 s, f = 4.41831. Structure minimized in 7 s, f = 3.16780. Structure minimized in 9 s, f = 4.65197. Structure minimized in 7 s, f = 3.82603. Structure minimized in 7 s, f = 3.16478. Structure minimized in 8 s, f = 3.57470. Structure minimized in 9 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 8 s, f = 5.54980. Structure minimized in 7 s, f = 6.77945. Structure minimized in 7 s, f = 5.26811. Structure minimized in 8 s, f = 4.21259. Structure minimized in 6 s, f = 3.58504. Structure minimized in 9 s, f = 5.54098. Structure minimized in 8 s, f = 3.68780. Structure minimized in 7 s, f = 3.39807. Structure minimized in 7 s, f = 3.19954. Structure minimized in 9 s, f = 3.02514. Structure minimized in 7 s, f = 5.86823. Structure minimized in 7 s, f = 3.40485. Structure minimized in 6 s, f = 4.50323. Structure minimized in 8 s, f = 4.03138. Structure minimized in 7 s, f = 3.54384. Structure minimized in 7 s, f = 3.84446. Structure minimized in 7 s, f = 3.76985. Structure minimized in 7 s, f = 3.77972. Structure minimized in 7 s, f = 1.83043. Structure minimized in 7 s, f = 5.55058. Structure minimized in 7 s, f = 2.76405. Structure minimized in 7 s, f = 4.38612. Structure minimized in 7 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 7 s, f = 3.93287. Structure minimized in 8 s, f = 4.68917. Structure minimized in 10 s, f = 3.94471. Structure minimized in 8 s, f = 2.14316. Structure minimized in 8 s, f = 5.06843. Structure minimized in 7 s, f = 2.87036. Structure minimized in 7 s, f = 2.32681. Structure minimized in 10 s, f = 5.64584. Structure minimized in 7 s, f = 3.92429. Structure minimized in 7 s, f = 3.12728. Structure minimized in 8 s, f = 4.68513. Structure minimized in 6 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 8 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 7 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 8 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 7 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 6 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 9 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 6 s, f = 2.63823. Structure minimized in 8 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 8 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 95 s (0 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27660 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 27660 upper limits, 27660 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. - calibration: peaks select "** list=1" 1740 of 1740 peaks, 1740 of 1740 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1740 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. - calibration: peaks select "** list=2" 2160 of 3900 peaks, 2160 of 3900 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2160 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - calibration: peaks select "** list=3" 566 of 4466 peaks, 566 of 4466 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 566 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% - calibration: peaks select ** 4466 of 4466 peaks, 4466 of 4466 assignments selected. - noeassign: peaks select none 0 of 4466 peaks, 0 of 4466 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4466 peaks deleted. - noeassign: peaks select "! *, *" 4466 of 4466 peaks, 4466 of 4466 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 2416 upper limits added, 7/114 at lower/upper bound, average 4.06 A. - noeassign: distance unique 163 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 673 of 2253 distance constraints, 2055 of 5498 assignments selected. - noeassign: distance combine sort=individual equal 673 constraints: 1 unchanged, 672 combined, 0 deleted. - noeassign: distance select "*, *" 2253 of 2253 distance constraints, 7550 of 7550 assignments selected. - noeassign: distance multiple 587 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1666 upper limits, 6435 assignments. - noeassign: caltab Distance bounds: -2.99 A: 67 4.0% 3.00-3.99 A: 973 58.4% 4.00-4.99 A: 551 33.1% 5.00-5.99 A: 74 4.4% 6.00- A: 0 0.0% All: 1666 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 1666 upper limits, 6435 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 87 s, f = 694.750. Structure annealed in 96 s, f = 463.126. Structure annealed in 94 s, f = 338.026. Structure annealed in 95 s, f = 447.711. Structure annealed in 93 s, f = 265.900. Structure annealed in 96 s, f = 463.091. Structure annealed in 97 s, f = 373.904. Structure annealed in 96 s, f = 443.743. Structure annealed in 98 s, f = 430.949. Structure annealed in 91 s, f = 502.407. Structure annealed in 85 s, f = 499.140. Structure annealed in 95 s, f = 621.911. Structure annealed in 92 s, f = 436.904. Structure annealed in 96 s, f = 467.506. Structure annealed in 98 s, f = 498.018. Structure annealed in 95 s, f = 404.651. Structure annealed in 96 s, f = 462.167. Structure annealed in 94 s, f = 500.919. Structure annealed in 96 s, f = 384.286. Structure annealed in 91 s, f = 519.749. Structure annealed in 95 s, f = 472.979. Structure annealed in 95 s, f = 498.692. Structure annealed in 94 s, f = 309.515. Structure annealed in 95 s, f = 479.672. Structure annealed in 95 s, f = 649.651. Structure annealed in 92 s, f = 345.665. Structure annealed in 94 s, f = 357.514. Structure annealed in 95 s, f = 411.182. Structure annealed in 82 s, f = 318.423. Structure annealed in 93 s, f = 532.991. Structure annealed in 98 s, f = 541.443. Structure annealed in 95 s, f = 412.141. Structure annealed in 97 s, f = 478.762. Structure annealed in 90 s, f = 544.557. Structure annealed in 95 s, f = 351.800. Structure annealed in 92 s, f = 255.416. Structure annealed in 95 s, f = 372.112. Structure annealed in 96 s, f = 451.308. Structure annealed in 87 s, f = 471.340. Structure annealed in 95 s, f = 449.367. Structure annealed in 95 s, f = 496.138. Structure annealed in 93 s, f = 495.499. Structure annealed in 97 s, f = 463.410. Structure annealed in 97 s, f = 390.161. Structure annealed in 92 s, f = 333.174. Structure annealed in 94 s, f = 507.670. Structure annealed in 97 s, f = 430.650. Structure annealed in 87 s, f = 536.907. Structure annealed in 83 s, f = 445.039. Structure annealed in 93 s, f = 301.611. Structure annealed in 97 s, f = 482.966. Structure annealed in 94 s, f = 491.462. Structure annealed in 97 s, f = 440.732. Structure annealed in 96 s, f = 373.938. Structure annealed in 92 s, f = 349.331. Structure annealed in 95 s, f = 568.942. Structure annealed in 96 s, f = 419.737. Structure annealed in 77 s, f = 495.742. Structure annealed in 94 s, f = 496.097. Structure annealed in 94 s, f = 481.753. Structure annealed in 94 s, f = 404.883. Structure annealed in 93 s, f = 445.845. Structure annealed in 96 s, f = 467.855. Structure annealed in 94 s, f = 339.942. Structure annealed in 95 s, f = 417.382. Structure annealed in 99 s, f = 500.394. Structure annealed in 75 s, f = 423.707. Structure annealed in 92 s, f = 472.202. Structure annealed in 96 s, f = 340.058. Structure annealed in 97 s, f = 515.410. Structure annealed in 94 s, f = 427.695. Structure annealed in 78 s, f = 460.129. Structure annealed in 96 s, f = 469.995. Structure annealed in 100 s, f = 644.421. Structure annealed in 96 s, f = 385.676. Structure annealed in 97 s, f = 517.449. Structure annealed in 91 s, f = 308.410. Structure annealed in 74 s, f = 366.331. Structure annealed in 95 s, f = 425.861. Structure annealed in 95 s, f = 408.908. Structure annealed in 95 s, f = 304.397. Structure annealed in 94 s, f = 470.491. Structure annealed in 100 s, f = 436.430. Structure annealed in 100 s, f = 358.633. Structure annealed in 95 s, f = 388.165. Structure annealed in 76 s, f = 457.748. Structure annealed in 90 s, f = 377.652. Structure annealed in 96 s, f = 489.590. Structure annealed in 95 s, f = 447.094. Structure annealed in 96 s, f = 390.677. Structure annealed in 98 s, f = 514.664. Structure annealed in 103 s, f = 372.645. Structure annealed in 96 s, f = 478.566. Structure annealed in 101 s, f = 343.422. Structure annealed in 71 s, f = 454.973. Structure annealed in 95 s, f = 417.073. Structure annealed in 78 s, f = 492.885. Structure annealed in 93 s, f = 306.040. Structure annealed in 91 s, f = 553.499. Structure annealed in 89 s, f = 287.036. 100 structures finished in 1056 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 255.42 8 0.1127 2.83 239 148.1 0.72 9111.0061 34.33 2 265.90 10 0.1120 2.70 204 135.3 0.83 10214.0477 47.47 3 287.04 17 0.1213 2.80 193 123.0 0.92 9113.4882 51.75 4 301.61 13 0.1229 2.99 227 144.3 0.60 8413.9365 44.58 5 304.40 14 0.1195 2.38 227 144.1 0.95 8814.9569 54.49 6 306.04 9 0.1174 3.28 270 165.7 0.65 9214.7444 70.46 7 308.41 9 0.1193 3.38 249 161.5 0.68 9014.7267 60.14 8 309.52 14 0.1169 2.52 243 152.9 0.74 9216.2096 64.18 9 318.42 11 0.1103 2.24 230 155.5 0.78 11418.7678 70.37 10 333.17 18 0.1213 2.49 265 157.6 0.97 9716.7255 83.89 11 338.03 17 0.1188 2.69 250 155.2 0.77 10518.1523 73.49 12 339.94 11 0.1264 2.84 273 164.0 1.04 9115.5523 71.21 13 340.06 10 0.1254 4.02 283 167.7 0.85 9715.7565116.55 14 343.42 13 0.1231 2.81 309 180.2 0.90 10215.7970 64.88 15 345.67 16 0.1294 3.83 254 154.2 0.79 10315.6029 69.36 16 349.33 21 0.1305 3.91 257 152.0 0.69 7915.6669 56.95 17 351.80 18 0.1257 3.30 308 184.5 0.93 10115.0290 50.01 18 357.51 16 0.1312 3.21 265 158.9 0.75 9515.6825 66.90 19 358.63 17 0.1310 2.85 327 184.7 0.76 10013.8331 46.78 20 366.33 15 0.1293 3.43 268 154.7 0.67 10017.9743 70.31 Ave 324.03 14 0.1222 3.02 257 157.2 0.80 9615.3828 63.41 +/- 30.25 4 0.0063 0.49 33 14.9 0.12 8 1.7184 17.00 Min 255.42 8 0.1103 2.24 193 123.0 0.60 7911.0061 34.33 Max 366.33 21 0.1312 4.02 327 184.7 1.04 11418.7678116.55 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: 1107 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. 2160 of 3900 peaks, 2160 of 3900 assignments selected. Volume of 2160 peaks set. Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4466 peaks, 566 of 4466 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4466 of 4466 peaks, 4466 of 4466 assignments selected. 0 of 4466 peaks, 0 of 4466 assignments selected. Assignment of 4466 peaks deleted. 4466 of 4466 peaks, 4466 of 4466 assignments selected. Distance constraint file "cycle1.upl" read, 1666 upper limits, 6435 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2378 upper limits added, 8/106 at lower/upper bound, average 4.04 A. 415 duplicate distance constraints deleted. 559 of 1963 distance constraints, 689 of 2471 assignments selected. 559 constraints: 3 unchanged, 556 combined, 0 deleted. 1963 of 1963 distance constraints, 3154 of 3154 assignments selected. 495 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1468 upper limits, 2529 assignments. Distance bounds: -2.99 A: 82 5.6% 3.00-3.99 A: 840 57.2% 4.00-4.99 A: 472 32.2% 5.00-5.99 A: 73 5.0% 6.00- A: 0 0.0% All: 1468 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 1468 upper limits, 2529 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 57 s, f = 77.0086. Structure annealed in 63 s, f = 74.0479. Structure annealed in 62 s, f = 59.5309. Structure annealed in 63 s, f = 110.784. Structure annealed in 62 s, f = 75.1806. Structure annealed in 64 s, f = 82.1856. Structure annealed in 62 s, f = 71.1485. Structure annealed in 62 s, f = 95.0374. Structure annealed in 63 s, f = 81.8070. Structure annealed in 59 s, f = 59.7904. Structure annealed in 62 s, f = 74.5730. Structure annealed in 61 s, f = 77.3967. Structure annealed in 62 s, f = 86.3349. Structure annealed in 63 s, f = 132.628. Structure annealed in 62 s, f = 83.4520. Structure annealed in 62 s, f = 69.2030. Structure annealed in 63 s, f = 68.5989. Structure annealed in 64 s, f = 120.551. Structure annealed in 58 s, f = 101.417. Structure annealed in 57 s, f = 91.3394. Structure annealed in 62 s, f = 70.0206. Structure annealed in 61 s, f = 64.0747. Structure annealed in 63 s, f = 79.8718. Structure annealed in 62 s, f = 62.1550. Structure annealed in 61 s, f = 85.1849. Structure annealed in 62 s, f = 76.9146. Structure annealed in 62 s, f = 77.6882. Structure annealed in 64 s, f = 112.957. Structure annealed in 59 s, f = 69.4268. Structure annealed in 56 s, f = 86.2641. Structure annealed in 61 s, f = 128.819. Structure annealed in 62 s, f = 80.1173. Structure annealed in 62 s, f = 68.7788. Structure annealed in 63 s, f = 86.9936. Structure annealed in 65 s, f = 145.128. Structure annealed in 61 s, f = 59.3886. Structure annealed in 64 s, f = 83.5976. Structure annealed in 62 s, f = 102.701. Structure annealed in 58 s, f = 90.3675. Structure annealed in 61 s, f = 100.093. Structure annealed in 62 s, f = 84.1892. Structure annealed in 62 s, f = 92.4139. Structure annealed in 62 s, f = 125.020. Structure annealed in 63 s, f = 97.7662. Structure annealed in 64 s, f = 135.068. Structure annealed in 62 s, f = 109.473. Structure annealed in 64 s, f = 105.308. Structure annealed in 63 s, f = 94.9272. Structure annealed in 57 s, f = 82.7757. Structure annealed in 62 s, f = 105.994. Structure annealed in 64 s, f = 206.438. Structure annealed in 64 s, f = 139.990. Structure annealed in 63 s, f = 106.288. Structure annealed in 65 s, f = 92.0861. Structure annealed in 63 s, f = 53.8934. Structure annealed in 64 s, f = 121.779. Structure annealed in 63 s, f = 99.0394. Structure annealed in 55 s, f = 64.7385. Structure annealed in 62 s, f = 66.5083. Structure annealed in 54 s, f = 121.275. Structure annealed in 63 s, f = 105.836. Structure annealed in 62 s, f = 108.744. Structure annealed in 63 s, f = 135.914. Structure annealed in 67 s, f = 123.110. Structure annealed in 64 s, f = 144.550. Structure annealed in 63 s, f = 110.352. Structure annealed in 66 s, f = 81.0078. Structure annealed in 62 s, f = 140.654. Structure annealed in 62 s, f = 79.7686. Structure annealed in 64 s, f = 64.9384. Structure annealed in 62 s, f = 102.971. Structure annealed in 64 s, f = 105.406. Structure annealed in 62 s, f = 74.8658. Structure annealed in 71 s, f = 81.2707. Structure annealed in 73 s, f = 220.632. Structure annealed in 54 s, f = 126.764. Structure annealed in 51 s, f = 77.4739. Structure annealed in 62 s, f = 88.3517. Structure annealed in 63 s, f = 92.2460. Structure annealed in 62 s, f = 95.6583. Structure annealed in 64 s, f = 170.228. Structure annealed in 62 s, f = 95.3519. Structure annealed in 62 s, f = 75.5464. Structure annealed in 72 s, f = 49.0216. Structure annealed in 75 s, f = 99.6137. Structure annealed in 62 s, f = 61.7525. Structure annealed in 62 s, f = 91.0152. Structure annealed in 61 s, f = 78.5602. Structure annealed in 53 s, f = 87.1854. Structure annealed in 61 s, f = 59.5545. Structure annealed in 63 s, f = 63.1195. Structure annealed in 63 s, f = 69.1999. Structure annealed in 50 s, f = 126.354. Structure annealed in 78 s, f = 134.854. Structure annealed in 72 s, f = 120.976. Structure annealed in 53 s, f = 128.230. Structure annealed in 60 s, f = 64.3636. Structure annealed in 61 s, f = 113.077. Structure annealed in 62 s, f = 98.1547. Structure annealed in 62 s, f = 89.7880. 100 structures finished in 702 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 49.02 9 0.0813 1.23 26 35.7 0.39 34 4.7179 26.63 2 53.89 6 0.0817 1.22 37 42.4 0.52 41 5.4640 26.45 3 59.39 7 0.0858 1.39 36 44.1 0.68 48 5.6591 25.73 4 59.53 9 0.0853 1.25 35 39.1 0.42 32 6.3678 34.92 5 59.55 8 0.0855 1.45 41 43.8 0.50 45 5.8018 24.51 6 59.79 7 0.0876 1.41 37 42.6 0.52 38 5.8009 27.59 7 61.75 8 0.0908 1.64 43 45.1 0.51 39 5.1950 26.35 8 62.16 8 0.0920 1.39 46 40.4 0.41 42 5.1829 24.48 9 63.12 10 0.0891 1.42 43 44.1 0.45 37 5.9657 39.84 10 64.07 11 0.0923 1.25 42 42.9 0.36 38 5.4951 27.58 11 64.36 11 0.0933 1.60 35 39.4 0.43 46 5.8492 26.36 12 64.74 10 0.0885 1.30 40 43.7 0.51 38 6.7518 27.74 13 64.94 8 0.0883 1.41 57 53.5 0.54 44 5.7703 28.55 14 66.51 12 0.0937 1.23 47 47.6 0.44 37 5.5654 28.85 15 68.60 8 0.0945 1.26 45 46.6 0.52 44 5.8602 34.83 16 68.78 11 0.0890 1.36 61 51.9 0.48 43 6.4626 31.19 17 69.20 12 0.0929 1.24 49 50.5 0.56 42 5.8090 27.75 18 69.20 12 0.0938 1.61 47 47.2 0.56 38 6.0745 24.59 19 69.43 12 0.0954 1.59 49 44.3 0.62 38 5.6822 27.95 20 70.02 5 0.0853 1.34 43 46.1 0.41 45 8.3657 46.38 Ave 63.40 9 0.0893 1.38 43 44.5 0.49 40 5.8921 29.41 +/- 5.38 2 0.0041 0.14 8 4.2 0.08 4 0.7212 5.45 Min 49.02 5 0.0813 1.22 26 35.7 0.36 32 4.7179 24.48 Max 70.02 12 0.0954 1.64 61 53.5 0.68 48 8.3657 46.38 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: 750 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. 2160 of 3900 peaks, 2160 of 3900 assignments selected. Volume of 2160 peaks set. Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4466 peaks, 566 of 4466 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4466 of 4466 peaks, 4466 of 4466 assignments selected. 0 of 4466 peaks, 0 of 4466 assignments selected. Assignment of 4466 peaks deleted. 4466 of 4466 peaks, 4466 of 4466 assignments selected. Distance constraint file "cycle2.upl" read, 1468 upper limits, 2529 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2290 upper limits added, 8/100 at lower/upper bound, average 4.03 A. 444 duplicate distance constraints deleted. 483 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1363 upper limits, 1606 assignments. Distance bounds: -2.99 A: 69 5.1% 3.00-3.99 A: 590 43.3% 4.00-4.99 A: 521 38.2% 5.00-5.99 A: 182 13.4% 6.00- A: 0 0.0% All: 1363 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 1363 upper limits, 1606 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 49 s, f = 62.9333. Structure annealed in 58 s, f = 169.389. Structure annealed in 60 s, f = 82.3767. Structure annealed in 59 s, f = 77.4010. Structure annealed in 61 s, f = 125.155. Structure annealed in 59 s, f = 65.3477. Structure annealed in 58 s, f = 69.8392. Structure annealed in 60 s, f = 94.6478. Structure annealed in 58 s, f = 92.7587. Structure annealed in 50 s, f = 51.4517. Structure annealed in 59 s, f = 62.8862. Structure annealed in 59 s, f = 78.0313. Structure annealed in 59 s, f = 83.4469. Structure annealed in 58 s, f = 55.9133. Structure annealed in 57 s, f = 87.1834. Structure annealed in 59 s, f = 62.6611. Structure annealed in 60 s, f = 87.7792. Structure annealed in 60 s, f = 165.224. Structure annealed in 53 s, f = 68.9570. Structure annealed in 54 s, f = 139.396. Structure annealed in 57 s, f = 57.4516. Structure annealed in 61 s, f = 355.249. Structure annealed in 58 s, f = 80.2387. Structure annealed in 59 s, f = 101.636. Structure annealed in 60 s, f = 73.9706. Structure annealed in 59 s, f = 56.6631. Structure annealed in 59 s, f = 84.8782. Structure annealed in 60 s, f = 86.2104. Structure annealed in 48 s, f = 52.6920. Structure annealed in 46 s, f = 71.0584. Structure annealed in 61 s, f = 169.926. Structure annealed in 58 s, f = 62.1503. Structure annealed in 59 s, f = 74.8752. Structure annealed in 59 s, f = 61.8613. Structure annealed in 59 s, f = 114.976. Structure annealed in 58 s, f = 73.1648. Structure annealed in 59 s, f = 84.7568. Structure annealed in 59 s, f = 59.8801. Structure annealed in 62 s, f = 128.847. Structure annealed in 58 s, f = 66.7794. Structure annealed in 61 s, f = 183.536. Structure annealed in 59 s, f = 60.3380. Structure annealed in 61 s, f = 120.823. Structure annealed in 63 s, f = 73.3387. Structure annealed in 62 s, f = 183.522. Structure annealed in 58 s, f = 100.098. Structure annealed in 50 s, f = 118.683. Structure annealed in 47 s, f = 149.715. Structure annealed in 58 s, f = 81.4034. Structure annealed in 66 s, f = 61.6801. Structure annealed in 57 s, f = 62.0753. Structure annealed in 58 s, f = 70.3822. Structure annealed in 57 s, f = 56.5248. Structure annealed in 63 s, f = 341.926. Structure annealed in 60 s, f = 56.2151. Structure annealed in 66 s, f = 62.4514. Structure annealed in 58 s, f = 55.4812. Structure annealed in 57 s, f = 53.0902. Structure annealed in 46 s, f = 61.5734. Structure annealed in 47 s, f = 55.0735. Structure annealed in 61 s, f = 153.102. Structure annealed in 59 s, f = 52.5688. Structure annealed in 71 s, f = 145.961. Structure annealed in 59 s, f = 114.652. Structure annealed in 59 s, f = 75.6056. Structure annealed in 72 s, f = 120.348. Structure annealed in 58 s, f = 82.9987. Structure annealed in 58 s, f = 57.4461. Structure annealed in 61 s, f = 213.220. Structure annealed in 59 s, f = 71.9432. Structure annealed in 59 s, f = 80.8038. Structure annealed in 56 s, f = 61.7779. Structure annealed in 73 s, f = 159.261. Structure annealed in 69 s, f = 61.5186. Structure annealed in 46 s, f = 60.4222. Structure annealed in 49 s, f = 101.098. Structure annealed in 59 s, f = 62.5330. Structure annealed in 58 s, f = 56.0963. Structure annealed in 59 s, f = 62.3419. Structure annealed in 59 s, f = 67.0964. Structure annealed in 61 s, f = 87.8605. Structure annealed in 58 s, f = 130.523. Structure annealed in 71 s, f = 67.3806. Structure annealed in 73 s, f = 62.1768. Structure annealed in 59 s, f = 79.5852. Structure annealed in 58 s, f = 63.8108. Structure annealed in 57 s, f = 46.8768. Structure annealed in 60 s, f = 66.8811. Structure annealed in 56 s, f = 60.8325. Structure annealed in 57 s, f = 57.9846. Structure annealed in 46 s, f = 108.780. Structure annealed in 48 s, f = 60.9581. Structure annealed in 73 s, f = 62.6182. Structure annealed in 58 s, f = 56.5638. Structure annealed in 60 s, f = 81.8474. Structure annealed in 74 s, f = 275.957. Structure annealed in 59 s, f = 259.882. Structure annealed in 61 s, f = 218.380. Structure annealed in 59 s, f = 72.1916. Structure annealed in 57 s, f = 74.4519. 100 structures finished in 670 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 46.88 25 0.1036 1.14 31 36.1 0.38 28 4.1894 22.41 2 51.45 23 0.1084 1.13 37 38.7 0.44 38 4.5518 22.11 3 52.57 26 0.1078 1.61 37 41.2 0.46 35 4.5670 21.25 4 52.69 25 0.1053 1.51 50 42.1 0.47 39 4.8452 25.52 5 53.09 23 0.1113 1.99 34 40.1 0.40 27 4.1472 25.79 6 55.07 28 0.1118 1.42 30 40.7 0.46 36 4.8061 23.57 7 55.48 26 0.1126 1.44 37 41.1 0.40 36 4.6837 23.09 8 55.91 32 0.1123 1.21 41 42.8 0.36 37 4.7702 21.57 9 56.10 23 0.1083 1.42 49 43.5 0.41 34 5.1675 27.09 10 56.22 24 0.1087 1.55 45 45.6 0.47 34 4.9288 33.31 11 56.52 31 0.1114 1.51 46 43.0 0.41 34 4.7379 21.44 12 56.56 24 0.1099 1.79 48 43.6 0.64 31 4.5231 24.74 13 56.66 28 0.1146 1.50 35 39.6 0.45 33 4.6301 23.07 14 57.45 28 0.1071 1.47 57 46.6 0.66 41 5.0167 21.91 15 57.45 30 0.1109 1.16 50 47.3 0.43 39 4.9027 31.90 16 57.98 28 0.1133 1.47 40 43.3 0.39 36 5.0417 23.92 17 59.88 29 0.1101 1.52 48 47.2 0.41 44 5.7892 27.78 18 60.34 30 0.1125 1.28 53 48.9 0.40 46 5.3826 24.78 19 60.42 35 0.1135 1.29 59 53.0 0.43 39 4.7350 25.40 20 60.83 25 0.1102 1.76 60 48.8 0.64 41 5.5610 38.82 Ave 55.98 27 0.1102 1.46 44 43.7 0.46 36 4.8488 25.47 +/- 3.33 3 0.0028 0.22 9 4.0 0.09 5 0.3976 4.42 Min 46.88 23 0.1036 1.13 30 36.1 0.36 27 4.1472 21.25 Max 60.83 35 0.1146 1.99 60 53.0 0.66 46 5.7892 38.82 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: 717 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. 2160 of 3900 peaks, 2160 of 3900 assignments selected. Volume of 2160 peaks set. Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4466 peaks, 566 of 4466 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4466 of 4466 peaks, 4466 of 4466 assignments selected. 0 of 4466 peaks, 0 of 4466 assignments selected. Assignment of 4466 peaks deleted. 4466 of 4466 peaks, 4466 of 4466 assignments selected. Distance constraint file "cycle3.upl" read, 1363 upper limits, 1606 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2301 upper limits added, 5/156 at lower/upper bound, average 4.12 A. 460 duplicate distance constraints deleted. 488 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1353 upper limits, 1569 assignments. Distance bounds: -2.99 A: 53 3.9% 3.00-3.99 A: 489 36.1% 4.00-4.99 A: 560 41.4% 5.00-5.99 A: 251 18.6% 6.00- A: 0 0.0% All: 1353 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 1353 upper limits, 1569 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 46 s, f = 81.4985. Structure annealed in 56 s, f = 32.0618. Structure annealed in 61 s, f = 140.655. Structure annealed in 55 s, f = 12.7132. Structure annealed in 57 s, f = 15.2125. Structure annealed in 61 s, f = 237.516. Structure annealed in 57 s, f = 23.6021. Structure annealed in 54 s, f = 10.0958. Structure annealed in 60 s, f = 74.1627. Structure annealed in 50 s, f = 66.6497. Structure annealed in 56 s, f = 23.8484. Structure annealed in 57 s, f = 19.7055. Structure annealed in 57 s, f = 66.7311. Structure annealed in 57 s, f = 15.5191. Structure annealed in 57 s, f = 18.3757. Structure annealed in 55 s, f = 16.4296. Structure annealed in 60 s, f = 222.702. Structure annealed in 55 s, f = 12.2425. Structure annealed in 48 s, f = 101.296. Structure annealed in 50 s, f = 169.474. Structure annealed in 56 s, f = 15.4345. Structure annealed in 54 s, f = 10.5599. Structure annealed in 57 s, f = 22.7796. Structure annealed in 58 s, f = 37.3300. Structure annealed in 56 s, f = 16.5933. Structure annealed in 56 s, f = 31.1688. Structure annealed in 57 s, f = 20.9200. Structure annealed in 56 s, f = 26.7931. Structure annealed in 58 s, f = 14.6840. Structure annealed in 54 s, f = 14.7854. Structure annealed in 55 s, f = 15.3474. Structure annealed in 55 s, f = 10.8823. Structure annealed in 55 s, f = 18.5828. Structure annealed in 59 s, f = 46.3908. Structure annealed in 57 s, f = 20.6613. Structure annealed in 60 s, f = 45.5900. Structure annealed in 47 s, f = 24.6517. Structure annealed in 47 s, f = 11.2379. Structure annealed in 55 s, f = 15.2903. Structure annealed in 56 s, f = 38.7682. Structure annealed in 54 s, f = 13.7846. Structure annealed in 63 s, f = 10.2981. Structure annealed in 56 s, f = 10.4379. Structure annealed in 57 s, f = 31.7714. Structure annealed in 55 s, f = 40.8759. Structure annealed in 64 s, f = 34.4037. Structure annealed in 55 s, f = 13.5971. Structure annealed in 55 s, f = 65.2264. Structure annealed in 55 s, f = 13.7366. Structure annealed in 57 s, f = 22.4669. Structure annealed in 47 s, f = 41.3724. Structure annealed in 56 s, f = 12.3588. Structure annealed in 57 s, f = 14.1500. Structure annealed in 67 s, f = 13.4479. Structure annealed in 49 s, f = 70.2999. Structure annealed in 68 s, f = 38.6964. Structure annealed in 56 s, f = 19.4300. Structure annealed in 55 s, f = 17.5555. Structure annealed in 55 s, f = 25.3468. Structure annealed in 56 s, f = 22.5760. Structure annealed in 56 s, f = 41.0530. Structure annealed in 56 s, f = 11.3875. Structure annealed in 67 s, f = 9.00120. Structure annealed in 69 s, f = 12.5113. Structure annealed in 47 s, f = 18.0678. Structure annealed in 47 s, f = 10.1404. Structure annealed in 55 s, f = 15.6355. Structure annealed in 56 s, f = 42.5528. Structure annealed in 57 s, f = 14.6795. Structure annealed in 57 s, f = 22.5403. Structure annealed in 57 s, f = 30.2995. Structure annealed in 56 s, f = 68.6125. Structure annealed in 68 s, f = 16.7747. Structure annealed in 57 s, f = 19.6220. Structure annealed in 57 s, f = 16.0488. Structure annealed in 57 s, f = 40.0652. Structure annealed in 70 s, f = 33.1929. Structure annealed in 55 s, f = 15.3105. Structure annealed in 58 s, f = 144.577. Structure annealed in 60 s, f = 168.978. Structure annealed in 46 s, f = 11.2377. Structure annealed in 47 s, f = 11.9466. Structure annealed in 69 s, f = 12.5666. Structure annealed in 57 s, f = 30.2685. Structure annealed in 56 s, f = 17.0505. Structure annealed in 54 s, f = 14.5671. Structure annealed in 56 s, f = 11.8998. Structure annealed in 57 s, f = 22.8147. Structure annealed in 55 s, f = 15.3595. Structure annealed in 70 s, f = 19.5594. Structure annealed in 56 s, f = 10.1616. Structure annealed in 56 s, f = 9.24431. Structure annealed in 56 s, f = 44.2883. Structure annealed in 72 s, f = 13.8172. Structure annealed in 54 s, f = 45.4621. Structure annealed in 45 s, f = 11.8434. Structure annealed in 46 s, f = 13.2555. Structure annealed in 54 s, f = 36.4650. Structure annealed in 53 s, f = 10.7711. Structure annealed in 58 s, f = 13.4497. 100 structures finished in 666 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.00 9 0.0337 0.70 14 16.8 0.32 10 2.3480 15.44 2 9.24 8 0.0345 0.60 15 18.2 0.32 11 2.2701 15.08 3 10.10 12 0.0373 0.92 16 18.3 0.30 10 2.3222 16.08 4 10.14 11 0.0366 0.65 12 18.4 0.33 16 2.6476 15.31 5 10.16 10 0.0356 0.54 15 20.6 0.33 14 2.5786 16.46 6 10.30 12 0.0398 0.77 8 20.9 0.30 10 2.2845 15.30 7 10.44 7 0.0378 0.92 12 19.1 0.30 14 2.5756 15.20 8 10.56 9 0.0375 0.58 16 20.6 0.30 12 2.4697 15.42 9 10.77 10 0.0419 0.87 9 18.7 0.29 9 2.4528 15.42 10 10.88 10 0.0395 0.91 13 20.6 0.35 13 2.5044 15.67 11 11.24 8 0.0393 0.97 16 22.5 0.36 8 2.2171 15.13 12 11.24 8 0.0403 0.87 11 20.5 0.41 11 2.4435 15.71 13 11.39 10 0.0383 0.63 18 21.5 0.36 13 2.2718 15.41 14 11.84 9 0.0364 0.71 18 24.9 0.34 13 2.5853 16.11 15 11.90 10 0.0394 0.61 16 20.3 0.44 12 2.9137 16.65 16 11.95 12 0.0407 0.70 15 20.7 0.38 10 2.5919 15.58 17 12.24 15 0.0427 0.63 12 22.4 0.32 13 2.5182 15.02 18 12.36 10 0.0408 0.83 20 24.4 0.40 9 2.3908 15.90 19 12.51 13 0.0427 0.92 17 21.6 0.38 14 2.6612 13.55 20 12.57 14 0.0420 0.60 19 22.5 0.30 11 2.6867 16.06 Ave 11.04 10 0.0388 0.75 15 20.7 0.34 12 2.4867 15.53 +/- 1.03 2 0.0026 0.14 3 2.0 0.04 2 0.1707 0.63 Min 9.00 7 0.0337 0.54 8 16.8 0.29 8 2.2171 13.55 Max 12.57 15 0.0427 0.97 20 24.9 0.44 16 2.9137 16.65 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: 711 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. 2160 of 3900 peaks, 2160 of 3900 assignments selected. Volume of 2160 peaks set. Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4466 peaks, 566 of 4466 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4466 of 4466 peaks, 4466 of 4466 assignments selected. 0 of 4466 peaks, 0 of 4466 assignments selected. Assignment of 4466 peaks deleted. 4466 of 4466 peaks, 4466 of 4466 assignments selected. Distance constraint file "cycle4.upl" read, 1353 upper limits, 1569 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2299 upper limits added, 5/174 at lower/upper bound, average 4.14 A. 474 duplicate distance constraints deleted. 486 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1339 upper limits, 1498 assignments. Distance bounds: -2.99 A: 57 4.3% 3.00-3.99 A: 468 35.0% 4.00-4.99 A: 547 40.9% 5.00-5.99 A: 266 19.9% 6.00- A: 0 0.0% All: 1339 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 1339 upper limits, 1498 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 44 s, f = 10.0611. Structure annealed in 56 s, f = 79.1470. Structure annealed in 57 s, f = 20.6770. Structure annealed in 55 s, f = 9.58484. Structure annealed in 56 s, f = 7.67362. Structure annealed in 54 s, f = 9.20245. Structure annealed in 55 s, f = 7.25377. Structure annealed in 54 s, f = 12.3969. Structure annealed in 56 s, f = 9.81005. Structure annealed in 44 s, f = 5.44651. Structure annealed in 56 s, f = 13.0086. Structure annealed in 56 s, f = 4.28686. Structure annealed in 55 s, f = 7.32430. Structure annealed in 56 s, f = 18.2527. Structure annealed in 56 s, f = 12.4594. Structure annealed in 55 s, f = 27.2807. Structure annealed in 58 s, f = 42.1528. Structure annealed in 56 s, f = 6.79491. Structure annealed in 46 s, f = 10.8457. Structure annealed in 45 s, f = 9.91215. Structure annealed in 56 s, f = 11.7688. Structure annealed in 57 s, f = 19.1537. Structure annealed in 56 s, f = 6.07779. Structure annealed in 54 s, f = 11.3140. Structure annealed in 54 s, f = 38.1330. Structure annealed in 54 s, f = 14.4936. Structure annealed in 56 s, f = 30.4739. Structure annealed in 53 s, f = 9.04259. Structure annealed in 60 s, f = 349.191. Structure annealed in 59 s, f = 114.068. Structure annealed in 56 s, f = 34.1794. Structure annealed in 55 s, f = 8.94454. Structure annealed in 61 s, f = 219.470. Structure annealed in 55 s, f = 9.68756. Structure annealed in 57 s, f = 8.77087. Structure annealed in 55 s, f = 8.92170. Structure annealed in 46 s, f = 13.8614. Structure annealed in 47 s, f = 23.0101. Structure annealed in 55 s, f = 7.90268. Structure annealed in 57 s, f = 17.0059. Structure annealed in 56 s, f = 23.3654. Structure annealed in 58 s, f = 56.6632. Structure annealed in 57 s, f = 12.3653. Structure annealed in 57 s, f = 14.2341. Structure annealed in 58 s, f = 9.09238. Structure annealed in 59 s, f = 15.6271. Structure annealed in 46 s, f = 22.2065. Structure annealed in 44 s, f = 13.5834. Structure annealed in 55 s, f = 8.18918. Structure annealed in 56 s, f = 11.6006. Structure annealed in 55 s, f = 9.28852. Structure annealed in 54 s, f = 4.46852. Structure annealed in 55 s, f = 7.84778. Structure annealed in 55 s, f = 5.95665. Structure annealed in 64 s, f = 12.7468. Structure annealed in 64 s, f = 14.6443. Structure annealed in 55 s, f = 3.61294. Structure annealed in 54 s, f = 9.74352. Structure annealed in 55 s, f = 43.2791. Structure annealed in 55 s, f = 14.7773. Structure annealed in 54 s, f = 15.3464. Structure annealed in 58 s, f = 62.6407. Structure annealed in 65 s, f = 7.09365. Structure annealed in 70 s, f = 141.486. Structure annealed in 46 s, f = 5.42783. Structure annealed in 49 s, f = 160.761. Structure annealed in 58 s, f = 59.2213. Structure annealed in 60 s, f = 251.819. Structure annealed in 55 s, f = 15.2155. Structure annealed in 59 s, f = 128.872. Structure annealed in 55 s, f = 13.3269. Structure annealed in 57 s, f = 14.7031. Structure annealed in 68 s, f = 8.25434. Structure annealed in 68 s, f = 11.3905. Structure annealed in 56 s, f = 19.2682. Structure annealed in 57 s, f = 10.7731. Structure annealed in 57 s, f = 13.6854. Structure annealed in 57 s, f = 9.74820. Structure annealed in 55 s, f = 10.5645. Structure annealed in 57 s, f = 10.6634. Structure annealed in 46 s, f = 42.7987. Structure annealed in 48 s, f = 25.6757. Structure annealed in 69 s, f = 6.03732. Structure annealed in 68 s, f = 13.3783. Structure annealed in 55 s, f = 13.2107. Structure annealed in 58 s, f = 16.7153. Structure annealed in 55 s, f = 11.5407. Structure annealed in 56 s, f = 6.98495. Structure annealed in 59 s, f = 142.644. Structure annealed in 58 s, f = 50.3132. Structure annealed in 47 s, f = 9.64910. Structure annealed in 46 s, f = 16.7502. Structure annealed in 53 s, f = 9.27337. Structure annealed in 71 s, f = 13.6311. Structure annealed in 71 s, f = 13.0452. Structure annealed in 56 s, f = 54.2904. Structure annealed in 58 s, f = 73.1123. Structure annealed in 56 s, f = 16.1373. Structure annealed in 59 s, f = 223.604. Structure annealed in 53 s, f = 11.9455. 100 structures finished in 653 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.61 25 0.0193 0.40 6 11.3 0.30 1 1.1491 5.03 2 4.29 30 0.0199 0.29 8 13.7 0.29 1 1.2276 5.91 3 4.47 29 0.0210 0.49 9 12.4 0.30 3 1.3908 8.45 4 5.43 34 0.0238 0.58 10 14.3 0.30 5 1.4785 6.38 5 5.45 37 0.0239 0.62 12 14.3 0.32 2 1.3777 6.46 6 5.96 31 0.0243 0.57 14 14.9 0.33 5 1.5919 6.69 7 6.04 34 0.0261 0.61 12 15.7 0.30 2 1.4188 5.82 8 6.08 32 0.0258 0.50 13 15.0 0.32 4 1.5819 7.68 9 6.79 33 0.0285 0.72 13 15.3 0.30 6 1.7173 10.48 10 6.98 42 0.0286 0.55 12 16.6 0.30 4 1.9336 15.83 11 7.09 36 0.0296 0.76 15 15.6 0.34 4 1.4616 7.06 12 7.25 46 0.0308 0.57 15 16.8 0.33 4 1.4861 8.56 13 7.32 35 0.0289 0.60 18 17.5 0.32 4 1.6087 6.82 14 7.67 33 0.0337 1.06 18 15.7 0.46 1 1.3109 9.49 15 7.85 47 0.0327 0.98 14 18.2 0.40 2 1.4341 7.79 16 7.90 52 0.0296 0.58 17 18.6 0.31 6 1.7535 7.84 17 8.19 39 0.0294 0.52 17 19.2 0.33 4 1.7646 8.96 18 8.25 41 0.0353 0.76 14 17.1 0.30 5 1.7642 9.77 19 8.77 54 0.0350 0.73 10 17.9 0.30 9 2.4312 13.10 20 8.92 61 0.0352 0.81 13 19.5 0.29 8 2.0736 8.44 Ave 6.72 39 0.0281 0.63 13 16.0 0.32 4 1.5978 8.33 +/- 1.47 9 0.0049 0.18 3 2.1 0.04 2 0.2953 2.50 Min 3.61 25 0.0193 0.29 6 11.3 0.29 1 1.1491 5.03 Max 8.92 61 0.0353 1.06 18 19.5 0.46 9 2.4312 15.83 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: 698 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. 2160 of 3900 peaks, 2160 of 3900 assignments selected. Volume of 2160 peaks set. Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4466 peaks, 566 of 4466 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4466 of 4466 peaks, 4466 of 4466 assignments selected. 0 of 4466 peaks, 0 of 4466 assignments selected. Assignment of 4466 peaks deleted. 4466 of 4466 peaks, 4466 of 4466 assignments selected. Distance constraint file "cycle5.upl" read, 1339 upper limits, 1498 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2275 upper limits added, 5/181 at lower/upper bound, average 4.14 A. 481 duplicate distance constraints deleted. 478 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1316 upper limits, 1438 assignments. Distance bounds: -2.99 A: 57 4.3% 3.00-3.99 A: 456 34.7% 4.00-4.99 A: 539 41.0% 5.00-5.99 A: 263 20.0% 6.00- A: 0 0.0% All: 1316 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 1316 upper limits, 1438 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 46 s, f = 37.3234. Structure annealed in 57 s, f = 64.0239. Structure annealed in 58 s, f = 73.6566. Structure annealed in 56 s, f = 7.76150. Structure annealed in 55 s, f = 7.77237. Structure annealed in 56 s, f = 32.6709. Structure annealed in 55 s, f = 24.3738. Structure annealed in 54 s, f = 4.05453. Structure annealed in 54 s, f = 3.44773. Structure annealed in 46 s, f = 4.79317. Structure annealed in 55 s, f = 54.9956. Structure annealed in 56 s, f = 7.77169. Structure annealed in 55 s, f = 4.47267. Structure annealed in 53 s, f = 6.66007. Structure annealed in 55 s, f = 9.62233. Structure annealed in 57 s, f = 13.7324. Structure annealed in 58 s, f = 191.532. Structure annealed in 55 s, f = 10.7792. Structure annealed in 45 s, f = 15.8432. Structure annealed in 44 s, f = 7.39318. Structure annealed in 60 s, f = 165.393. Structure annealed in 53 s, f = 9.90002. Structure annealed in 57 s, f = 39.4823. Structure annealed in 57 s, f = 35.3806. Structure annealed in 55 s, f = 5.01119. Structure annealed in 55 s, f = 22.4702. Structure annealed in 56 s, f = 14.9357. Structure annealed in 54 s, f = 2.33231. Structure annealed in 53 s, f = 12.0813. Structure annealed in 53 s, f = 3.86890. Structure annealed in 58 s, f = 43.4018. Structure annealed in 57 s, f = 60.9937. Structure annealed in 56 s, f = 8.49094. Structure annealed in 57 s, f = 32.7577. Structure annealed in 56 s, f = 22.7998. Structure annealed in 56 s, f = 14.1815. Structure annealed in 45 s, f = 2.08862. Structure annealed in 44 s, f = 7.25385. Structure annealed in 53 s, f = 3.30377. Structure annealed in 53 s, f = 10.6055. Structure annealed in 55 s, f = 2.98295. Structure annealed in 55 s, f = 4.18032. Structure annealed in 55 s, f = 3.62590. Structure annealed in 54 s, f = 14.1556. Structure annealed in 60 s, f = 29.3962. Structure annealed in 59 s, f = 6.68358. Structure annealed in 44 s, f = 10.0994. Structure annealed in 46 s, f = 8.80356. Structure annealed in 53 s, f = 5.00037. Structure annealed in 56 s, f = 7.80260. Structure annealed in 55 s, f = 24.6542. Structure annealed in 54 s, f = 16.0127. Structure annealed in 56 s, f = 19.2711. Structure annealed in 55 s, f = 3.50222. Structure annealed in 63 s, f = 13.7337. Structure annealed in 62 s, f = 9.72130. Structure annealed in 55 s, f = 30.8245. Structure annealed in 52 s, f = 3.10978. Structure annealed in 54 s, f = 2.10397. Structure annealed in 56 s, f = 32.3065. Structure annealed in 57 s, f = 83.3148. Structure annealed in 55 s, f = 3.23394. Structure annealed in 62 s, f = 2.53059. Structure annealed in 66 s, f = 10.4000. Structure annealed in 45 s, f = 3.09799. Structure annealed in 46 s, f = 15.9339. Structure annealed in 54 s, f = 30.6015. Structure annealed in 59 s, f = 215.338. Structure annealed in 53 s, f = 5.61690. Structure annealed in 57 s, f = 53.0150. Structure annealed in 56 s, f = 15.0283. Structure annealed in 56 s, f = 6.90097. Structure annealed in 70 s, f = 34.7207. Structure annealed in 68 s, f = 25.7869. Structure annealed in 54 s, f = 1.97964. Structure annealed in 55 s, f = 11.8737. Structure annealed in 55 s, f = 5.16520. Structure annealed in 56 s, f = 44.0054. Structure annealed in 56 s, f = 11.8466. Structure annealed in 58 s, f = 67.8930. Structure annealed in 46 s, f = 6.90354. Structure annealed in 45 s, f = 1.84859. Structure annealed in 68 s, f = 20.5255. Structure annealed in 55 s, f = 13.6984. Structure annealed in 69 s, f = 41.2526. Structure annealed in 55 s, f = 9.99441. Structure annealed in 56 s, f = 60.9496. Structure annealed in 58 s, f = 86.8892. Structure annealed in 56 s, f = 61.3643. Structure annealed in 55 s, f = 2.94610. Structure annealed in 48 s, f = 72.7550. Structure annealed in 45 s, f = 5.14010. Structure annealed in 55 s, f = 24.5398. Structure annealed in 70 s, f = 36.7211. Structure annealed in 55 s, f = 11.9259. Structure annealed in 55 s, f = 7.88805. Structure annealed in 66 s, f = 3.58877. Structure annealed in 53 s, f = 6.28826. Structure annealed in 56 s, f = 7.00120. Structure annealed in 55 s, f = 3.54864. 100 structures finished in 643 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.85 6 0.0104 0.25 5 7.3 0.30 1 0.6908 5.07 2 1.98 3 0.0130 0.45 4 7.5 0.30 0 0.7742 4.14 3 2.09 10 0.0119 0.25 3 9.0 0.30 0 0.8048 4.15 4 2.10 8 0.0114 0.22 5 7.0 0.33 1 0.7474 5.13 5 2.33 12 0.0125 0.25 5 8.8 0.28 0 0.8086 4.94 6 2.53 8 0.0128 0.40 6 9.1 0.30 0 0.8539 3.86 7 2.95 10 0.0193 0.64 6 8.7 0.30 0 0.9234 4.83 8 2.98 11 0.0137 0.26 8 10.4 0.30 1 1.0387 5.36 9 3.10 24 0.0209 0.58 5 8.7 0.30 0 1.0771 4.63 10 3.11 10 0.0120 0.25 8 10.8 0.33 2 1.0260 5.70 11 3.23 13 0.0166 0.40 7 10.6 0.31 3 1.0612 6.55 12 3.30 17 0.0151 0.30 8 10.7 0.30 2 1.1340 5.63 13 3.45 13 0.0155 0.48 5 11.9 0.33 1 1.4007 8.42 14 3.50 12 0.0138 0.26 7 13.7 0.27 0 0.9940 3.46 15 3.55 17 0.0215 0.58 5 9.8 0.31 3 1.1333 5.37 16 3.59 16 0.0205 0.73 7 10.9 0.38 1 1.0779 6.74 17 3.63 18 0.0236 0.79 4 9.3 0.28 0 1.0206 4.82 18 3.87 15 0.0193 0.36 9 12.1 0.30 1 0.9647 5.28 19 4.05 18 0.0214 0.56 7 11.6 0.27 0 1.1804 4.78 20 4.18 18 0.0167 0.40 8 14.0 0.32 1 1.1197 5.69 Ave 3.07 13 0.0161 0.42 6 10.1 0.31 1 0.9916 5.23 +/- 0.69 5 0.0040 0.17 2 1.9 0.02 1 0.1694 1.08 Min 1.85 3 0.0104 0.22 3 7.0 0.27 0 0.6908 3.46 Max 4.18 24 0.0236 0.79 9 14.0 0.38 3 1.4007 8.42 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: 687 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 5.34E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 208 12.0% 3.00-3.99 A: 736 42.3% 4.00-4.99 A: 621 35.7% 5.00-5.99 A: 174 10.0% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** 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, 2160 peaks, 1178 assignments. 2160 of 3900 peaks, 2160 of 3900 assignments selected. Volume of 2160 peaks set. Calibration constant for peak list 2: 9.35E+06 Upper limit set for 2160 peaks. Distance bounds: -2.99 A: 351 16.2% 3.00-3.99 A: 853 39.5% 4.00-4.99 A: 728 33.7% 5.00-5.99 A: 227 10.5% 6.00- A: 0 0.0% All: 2160 100.0% Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4466 peaks, 566 of 4466 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4466 of 4466 peaks, 4466 of 4466 assignments selected. 0 of 4466 peaks, 0 of 4466 assignments selected. Assignment of 4466 peaks deleted. 4466 of 4466 peaks, 4466 of 4466 assignments selected. Distance constraint file "cycle6.upl" read, 1316 upper limits, 1438 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1740 of 4466 peaks, 2146 of 5966 assignments selected. Peak list "n15no-cycle7.peaks" written, 1740 peaks, 1517 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1740 peaks, 975 assignments. 2160 of 4466 peaks, 3071 of 5966 assignments selected. Peak list "c13no-cycle7.peaks" written, 2160 peaks, 2312 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2160 peaks, 1175 assignments. 566 of 4466 peaks, 749 of 5966 assignments selected. Peak list "c13ar-cycle7.peaks" written, 566 peaks, 356 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 566 peaks, 35 assignments. 2261 upper limits added, 5/192 at lower/upper bound, average 4.14 A. 482 duplicate distance constraints deleted. 184 ambiguous distance constraints replaced by 310 unambiguous ones. 558 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1347 upper limits, 1347 assignments. Distance bounds: -2.99 A: 53 3.9% 3.00-3.99 A: 454 33.7% 4.00-4.99 A: 521 38.7% 5.00-5.99 A: 318 23.6% 6.00- A: 0 0.0% All: 1347 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1347 upper limits, 1347 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 49 s, f = 7.98855. Structure annealed in 55 s, f = 1.81140. Structure annealed in 56 s, f = 4.93327. Structure annealed in 55 s, f = 4.70094. Structure annealed in 57 s, f = 66.0781. Structure annealed in 53 s, f = 11.8642. Structure annealed in 55 s, f = 4.65927. Structure annealed in 55 s, f = 24.9316. Structure annealed in 53 s, f = 18.3548. Structure annealed in 48 s, f = 2.43141. Structure annealed in 54 s, f = 6.01961. Structure annealed in 54 s, f = 2.29067. Structure annealed in 58 s, f = 90.4995. Structure annealed in 59 s, f = 207.997. Structure annealed in 56 s, f = 20.9638. Structure annealed in 53 s, f = 1.58578. Structure annealed in 55 s, f = 3.43804. Structure annealed in 46 s, f = 10.8248. Structure annealed in 54 s, f = 3.40414. Structure annealed in 46 s, f = 11.6234. Structure annealed in 54 s, f = 5.67507. Structure annealed in 57 s, f = 25.0672. Structure annealed in 54 s, f = 5.39139. Structure annealed in 53 s, f = 6.37323. Structure annealed in 57 s, f = 69.0581. Structure annealed in 54 s, f = 20.2485. Structure annealed in 58 s, f = 94.5350. Structure annealed in 55 s, f = 49.5598. Structure annealed in 44 s, f = 6.94810. Structure annealed in 56 s, f = 4.94766. Structure annealed in 53 s, f = 5.59238. Structure annealed in 58 s, f = 37.0525. Structure annealed in 55 s, f = 10.0319. Structure annealed in 54 s, f = 4.74443. Structure annealed in 54 s, f = 38.8861. Structure annealed in 53 s, f = 8.55618. Structure annealed in 56 s, f = 55.3687. Structure annealed in 46 s, f = 3.37443. Structure annealed in 57 s, f = 4.14527. Structure annealed in 56 s, f = 68.6210. Structure annealed in 55 s, f = 7.28925. Structure annealed in 58 s, f = 15.8429. Structure annealed in 56 s, f = 4.07158. Structure annealed in 54 s, f = 16.6933. Structure annealed in 57 s, f = 94.1837. Structure annealed in 55 s, f = 14.4378. Structure annealed in 44 s, f = 5.72469. Structure annealed in 44 s, f = 26.2566. Structure annealed in 64 s, f = 66.0425. Structure annealed in 56 s, f = 4.96293. Structure annealed in 55 s, f = 10.4213. Structure annealed in 55 s, f = 3.48477. Structure annealed in 54 s, f = 2.27708. Structure annealed in 55 s, f = 22.6452. Structure annealed in 62 s, f = 4.74230. Structure annealed in 53 s, f = 5.79643. Structure annealed in 45 s, f = 2.39399. Structure annealed in 56 s, f = 24.3297. Structure annealed in 54 s, f = 33.8634. Structure annealed in 56 s, f = 10.1769. Structure annealed in 54 s, f = 2.13029. Structure annealed in 62 s, f = 334.236. Structure annealed in 56 s, f = 4.21955. Structure annealed in 65 s, f = 2.33330. Structure annealed in 68 s, f = 11.7375. Structure annealed in 45 s, f = 5.87346. Structure annealed in 55 s, f = 6.59331. Structure annealed in 54 s, f = 9.84199. Structure annealed in 55 s, f = 5.76697. Structure annealed in 56 s, f = 7.48444. Structure annealed in 56 s, f = 22.0807. Structure annealed in 55 s, f = 28.1464. Structure annealed in 68 s, f = 10.3782. Structure annealed in 69 s, f = 7.71033. Structure annealed in 45 s, f = 56.3192. Structure annealed in 56 s, f = 34.2593. Structure annealed in 56 s, f = 35.2914. Structure annealed in 53 s, f = 2.90633. Structure annealed in 52 s, f = 3.35868. Structure annealed in 47 s, f = 35.3742. Structure annealed in 54 s, f = 14.6724. Structure annealed in 55 s, f = 7.29639. Structure annealed in 68 s, f = 6.71914. Structure annealed in 69 s, f = 6.47281. Structure annealed in 56 s, f = 3.63947. Structure annealed in 54 s, f = 3.08428. Structure annealed in 56 s, f = 7.18354. Structure annealed in 55 s, f = 32.8733. Structure annealed in 56 s, f = 10.8595. Structure annealed in 60 s, f = 205.703. Structure annealed in 45 s, f = 1.71631. Structure annealed in 50 s, f = 172.139. Structure annealed in 68 s, f = 6.60268. Structure annealed in 68 s, f = 2.99147. Structure annealed in 56 s, f = 44.3743. Structure annealed in 55 s, f = 28.5539. Structure annealed in 56 s, f = 27.1447. Structure annealed in 54 s, f = 5.66530. Structure annealed in 53 s, f = 3.19687. Structure annealed in 52 s, f = 4.50311. 100 structures finished in 628 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.59 9 0.0114 0.24 4 6.7 0.25 0 0.6852 4.50 2 1.72 4 0.0093 0.22 6 6.5 0.30 0 0.4757 2.39 3 1.81 8 0.0116 0.25 5 6.9 0.27 0 0.4161 1.97 4 2.13 3 0.0094 0.26 8 8.1 0.28 0 0.6371 3.04 5 2.28 4 0.0100 0.25 7 9.4 0.29 0 0.8159 3.85 6 2.29 5 0.0112 0.26 7 8.4 0.33 0 0.6613 4.27 7 2.33 12 0.0147 0.38 5 8.0 0.30 0 0.7257 4.73 8 2.39 9 0.0116 0.25 7 8.7 0.27 0 0.6791 4.27 9 2.43 9 0.0131 0.39 7 7.9 0.29 3 1.0008 7.94 10 2.91 13 0.0151 0.31 7 9.6 0.32 0 0.8411 4.72 11 2.99 14 0.0190 0.43 6 8.8 0.32 0 0.8228 4.21 12 3.08 7 0.0128 0.33 8 11.1 0.30 0 0.6248 2.92 13 3.20 13 0.0142 0.28 8 11.1 0.32 3 1.0747 5.96 14 3.36 17 0.0164 0.32 7 9.4 0.25 3 1.6681 17.43 15 3.37 18 0.0217 0.76 4 9.4 0.24 5 1.5207 11.34 16 3.40 13 0.0172 0.39 6 10.6 0.33 3 1.3761 6.40 17 3.44 16 0.0220 0.56 6 9.4 0.30 2 1.0770 5.62 18 3.48 12 0.0195 0.66 7 10.0 0.30 3 1.2599 10.76 19 3.64 10 0.0151 0.34 12 12.7 0.32 1 1.0815 5.28 20 4.07 21 0.0237 0.55 6 11.0 0.28 2 1.0220 5.33 Ave 2.80 11 0.0150 0.37 7 9.2 0.29 1 0.9233 5.85 +/- 0.69 5 0.0042 0.15 2 1.6 0.03 2 0.3315 3.56 Min 1.59 3 0.0093 0.22 4 6.5 0.24 0 0.4161 1.97 Max 4.07 21 0.0237 0.76 12 12.7 0.33 5 1.6681 17.43 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: 673 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 1347 upper limits, 1347 assignments. Chemical shift list "at5g39720.prot" read, 1459 chemical shifts. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 45 not found in chemical shift list. *** WARNING: Assignment of peak 790 not found in chemical shift list. *** WARNING: Assignment of peak 813 not found in chemical shift list. *** WARNING: Assignment of peak 817 not found in chemical shift list. *** WARNING: Assignment of peak 1602 not found in chemical shift list. Peak list "n15no.peaks" read, 1740 peaks, 978 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 18 HIS HB2 HB3 0.9587 20 ******************** swapped 20 VAL QG1 QG2 8.9174 20 -------------------- as input 21 PHE HB2 HB3 2.4441 20 ******************** swapped 40 PRO HB2 HB3 0.3551 20 ******************** swapped 40 PRO HD2 HD3 1.0051 20 -------------------- as input 42 ILE HG12 HG13 0.6361 20 -------------------- as input 47 LEU HB2 HB3 0.6834 20 ******************** swapped 48 PRO HD2 HD3 0.8178 20 -------------------- as input 50 PHE HB2 HB3 0.5026 20 -------------------- as input 70 GLU HB2 HB3 0.2280 20 ******************** swapped 71 VAL QG1 QG2 9.4995 20 -------------------- as input 73 GLY HA2 HA3 0.2283 20 -------------------- as input 87 LEU HB2 HB3 0.2055 20 ******************** swapped 87 LEU QD1 QD2 2.0151 20 -------------------- as input 97 ARG HB2 HB3 0.9034 20 -------------------- as input 98 VAL QG1 QG2 3.4336 20 -------------------- as input 102 ILE HG12 HG13 0.9356 20 ******************** swapped 107 ASN HD21 HD22 0.7868 20 ******************** swapped 111 MET HB2 HB3 2.4758 20 -------------------- as input 114 LYS HB2 HB3 0.5683 20 ******************** swapped 116 TYR HB2 HB3 2.0087 20 -------------------- as input 21 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1459 chemical shifts. Macro file "finalstereo.cya" written, 21 stereospecific assignments. Number of modified constraints: 1354 Distance constraint file "final.upl" written, 1354 upper limits, 1354 assignments. Distance bounds: -2.99 A: 53 3.9% 3.00-3.99 A: 480 35.5% 4.00-4.99 A: 526 38.8% 5.00-5.99 A: 295 21.8% 6.00- A: 0 0.0% All: 1354 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 21 stereospecific assignments defined. Distance constraint file "final.upl" read, 1354 upper limits, 1354 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 58.6352. Structure annealed in 51 s, f = 60.0151. Structure annealed in 56 s, f = 4.86312. Structure annealed in 57 s, f = 14.1781. Structure annealed in 56 s, f = 1.35585. Structure annealed in 54 s, f = 2.62585. Structure annealed in 54 s, f = 2.19522. Structure annealed in 56 s, f = 11.7994. Structure annealed in 55 s, f = 5.36728. Structure annealed in 58 s, f = 138.952. Structure annealed in 48 s, f = 33.4535. Structure annealed in 56 s, f = 17.9422. Structure annealed in 54 s, f = 2.57727. Structure annealed in 58 s, f = 36.4199. Structure annealed in 56 s, f = 1.67582. Structure annealed in 55 s, f = 2.39053. Structure annealed in 55 s, f = 2.72227. Structure annealed in 55 s, f = 1.34624. Structure annealed in 56 s, f = 1.98344. Structure annealed in 47 s, f = 10.3572. Structure annealed in 50 s, f = 42.3489. Structure annealed in 61 s, f = 41.2519. Structure annealed in 56 s, f = 4.51625. Structure annealed in 58 s, f = 50.5200. Structure annealed in 59 s, f = 185.594. Structure annealed in 56 s, f = 2.36446. Structure annealed in 56 s, f = 27.4247. Structure annealed in 56 s, f = 9.94773. Structure annealed in 56 s, f = 2.75779. Structure annealed in 54 s, f = 4.22368. Structure annealed in 50 s, f = 11.6631. Structure annealed in 55 s, f = 0.969869. Structure annealed in 62 s, f = 3.46882. Structure annealed in 56 s, f = 1.69843. Structure annealed in 63 s, f = 2.67528. Structure annealed in 53 s, f = 0.951661. Structure annealed in 54 s, f = 1.69042. Structure annealed in 57 s, f = 1.65199. Structure annealed in 48 s, f = 1.73563. Structure annealed in 57 s, f = 9.82954. Structure annealed in 58 s, f = 41.2273. Structure annealed in 53 s, f = 3.46760. Structure annealed in 55 s, f = 9.34564. Structure annealed in 57 s, f = 40.3963. Structure annealed in 56 s, f = 2.00297. Structure annealed in 65 s, f = 1.76965. Structure annealed in 67 s, f = 2.79286. Structure annealed in 54 s, f = 1.08083. Structure annealed in 53 s, f = 13.9055. Structure annealed in 55 s, f = 1.44490. Structure annealed in 56 s, f = 3.14216. Structure annealed in 54 s, f = 1.81613. Structure annealed in 57 s, f = 18.0665. Structure annealed in 57 s, f = 1.20476. Structure annealed in 56 s, f = 1.51618. Structure annealed in 70 s, f = 41.8940. Structure annealed in 65 s, f = 2.99222. Structure annealed in 49 s, f = 16.9393. Structure annealed in 57 s, f = 47.8791. Structure annealed in 57 s, f = 9.03246. Structure annealed in 55 s, f = 1.39050. Structure annealed in 58 s, f = 22.5958. Structure annealed in 57 s, f = 21.1252. Structure annealed in 56 s, f = 1.24062. Structure annealed in 49 s, f = 31.3318. Structure annealed in 70 s, f = 22.2529. Structure annealed in 69 s, f = 14.5516. Structure annealed in 51 s, f = 24.2567. Structure annealed in 55 s, f = 1.87394. Structure annealed in 55 s, f = 2.10449. Structure annealed in 58 s, f = 27.8778. Structure annealed in 55 s, f = 1.07961. Structure annealed in 55 s, f = 3.55212. Structure annealed in 57 s, f = 2.44944. Structure annealed in 53 s, f = 64.3118. Structure annealed in 70 s, f = 19.3061. Structure annealed in 65 s, f = 2.06230. Structure annealed in 54 s, f = 2.12655. Structure annealed in 57 s, f = 7.77386. Structure annealed in 56 s, f = 2.32609. Structure annealed in 54 s, f = 3.09171. Structure annealed in 55 s, f = 1.79469. Structure annealed in 59 s, f = 28.4284. Structure annealed in 50 s, f = 2.34741. Structure annealed in 57 s, f = 48.1064. Structure annealed in 56 s, f = 2.08872. Structure annealed in 67 s, f = 8.13229. Structure annealed in 56 s, f = 3.15030. Structure annealed in 56 s, f = 1.72359. Structure annealed in 57 s, f = 22.4621. Structure annealed in 71 s, f = 43.6976. Structure annealed in 57 s, f = 3.59374. Structure annealed in 48 s, f = 19.3488. Structure annealed in 48 s, f = 18.1788. Structure annealed in 57 s, f = 107.799. Structure annealed in 55 s, f = 2.83948. Structure annealed in 57 s, f = 14.6901. Structure annealed in 56 s, f = 1.40899. Structure annealed in 55 s, f = 48.9811. Structure annealed in 55 s, f = 51.1221. 100 structures finished in 636 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.95 1 0.0047 0.15 3 3.8 0.30 0 0.4453 2.86 2 0.97 1 0.0044 0.11 3 4.4 0.27 0 0.5491 3.96 3 1.08 1 0.0043 0.12 3 5.6 0.24 0 0.4685 3.07 4 1.08 3 0.0058 0.14 3 4.9 0.28 0 0.7220 4.46 5 1.20 1 0.0046 0.17 6 4.3 0.30 0 0.3456 3.11 6 1.24 3 0.0069 0.29 5 4.5 0.27 0 0.5215 2.92 7 1.35 0 0.0032 0.10 4 5.5 0.33 0 0.4493 2.43 8 1.36 5 0.0071 0.24 4 5.7 0.30 0 0.6032 3.91 9 1.39 8 0.0089 0.29 3 5.0 0.30 0 0.5393 2.96 10 1.41 3 0.0074 0.32 5 5.3 0.29 0 0.4319 2.91 11 1.44 1 0.0043 0.11 7 5.5 0.29 0 0.3826 2.15 12 1.52 8 0.0098 0.24 3 6.1 0.25 0 0.4806 3.00 13 1.65 5 0.0074 0.23 5 6.4 0.27 0 0.5122 2.92 14 1.68 10 0.0108 0.38 3 6.9 0.25 0 0.5361 2.70 15 1.69 9 0.0100 0.26 4 6.4 0.30 0 0.5251 3.27 16 1.70 3 0.0059 0.12 6 6.0 0.33 0 0.4656 3.07 17 1.72 6 0.0094 0.29 6 6.2 0.28 0 0.5491 3.24 18 1.74 3 0.0071 0.26 6 6.4 0.33 0 0.6158 3.11 19 1.77 7 0.0115 0.39 4 6.5 0.28 0 0.5157 2.53 20 1.79 3 0.0058 0.15 9 6.3 0.30 0 0.3876 2.17 Ave 1.44 4 0.0070 0.22 5 5.6 0.29 0 0.5023 3.04 +/- 0.27 3 0.0024 0.09 2 0.9 0.03 0 0.0853 0.55 Min 0.95 0 0.0032 0.10 3 3.8 0.24 0 0.3456 2.15 Max 1.79 10 0.0115 0.39 9 6.9 0.33 0 0.7220 4.46 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 ------ --- --- --- --- 1 117 31 5 0 2 117 27 7 2 (GLN 158, ASN 162) 3 107 38 4 4 (PHE 26, GLN 27, TYR 60, ASP 123) 4 112 35 4 2 (LEU 55, ASN 162) 5 112 34 3 4 (HIS 2, SER 25, ASP 123, LYS 155) 6 110 34 6 3 (GLN 16, GLN 27, ASP 123) 7 106 33 10 4 (HIS 4, LEU 17, TYR 60, GLU 91) 8 112 35 5 1 (ASN 162) 9 108 41 2 2 (MET 126, ARG 170) 10 116 28 7 2 (SER 25, LYS 121) 11 112 29 8 4 (HIS 2, GLU 91, HIS 167, ASP 172) 12 108 33 8 4 (LEU 55, ASP 123, ILE 165, SER 166) 13 120 24 8 1 (ASP 13) 14 116 24 5 8 (LEU 15, LYS 121, ASP 125, GLU 129, LYS 155, GLN 160, ASP 163, HIS 167) 15 114 31 5 3 (LYS 56, ASP 123, MET 126) 16 113 38 2 0 17 102 42 8 1 (ASP 172) 18 104 39 8 2 (ASP 13, ASP 123) 19 116 28 9 0 20 112 35 6 0 all 73.0% 21.5% 3.9% 1.5% Postscript file "rama.ps" written. Computation time for final structure calculation: 677 s Total computation time: 6160 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 01-Aug-2005 20:44:42