Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 22-Aug-2005 22:59:22 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (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, 1509 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG 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 HZ ARG 54 HA QB QG QD LEU 55 HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 QG HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 QR GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 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 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 233 missing chemical shifts, completeness 75.7%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 N GLY 92 93.314 4.12 109.42 3.91 99.10 120.10 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1099 0.006 0.005 0.577 0.022 4 0.030 2 1127 0.000 0.000 0.578 0.018 2 0.030 3 1127 0.007 -2.272 882.853 45.522 6 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H GLY 49 8.568 8.565 0.045 13 QE PHE 53 7.143 7.173 0.030 1 H ARG 58 8.176 8.137 0.039 2 N GLY 92 93.314 134.724 41.410 1 N THR 99 118.766 118.766 10.020 5 NE ARG 104 76.896 118.306 41.410 1 H PHE 132 7.366 6.788 0.578 2 7 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 389 3 -881.052 N SER 12 737 1 -0.045 H GLY 49 910 1 0.030 QE PHE 53 1032 1 -0.577 H PHE 132 1032 2 -0.578 H PHE 132 1032 3 -882.853 N PHE 132 1185 3 -10.020 N THR 99 1524 3 41.410 N GLY 92 1727 3 41.410 NE ARG 104 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 1911 3 -881.052 N SER 12 12 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1187 0.004 0.003 0.082 0.015 20 0.030 2 1363 -0.004 -0.005 0.259 0.018 7 0.030 3 1363 -0.029 -0.366 961.117 26.320 26 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H SER 14 8.188 8.154 0.034 1 CB SER 14 63.879 64.213 0.334 2 H TYR 23 7.056 7.023 0.033 1 QD PHE 26 6.900 6.946 0.046 1 H GLN 27 6.971 6.972 0.047 3 H ASP 37 8.469 8.443 0.049 5 CB SER 44 63.879 64.213 0.334 5 H PHE 50 7.286 7.254 0.051 4 H GLN 51 8.550 8.548 0.049 5 HB3 GLN 51 1.549 1.585 0.082 2 H LYS 68 8.300 8.273 0.032 2 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 H ASP 88 8.780 8.770 0.031 5 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 CA GLY 128 45.751 45.104 0.647 2 HB2 PHE 132 3.127 3.382 0.259 7 HG2 GLU 134 2.167 2.049 0.118 2 HG3 GLU 134 2.049 2.167 0.118 1 H ARG 137 7.475 7.440 0.062 2 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.216 8.190 0.053 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 27 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 120 1 -0.051 H LEU 76 232 1 -0.049 H ASP 37 329 1 -0.047 H GLN 27 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 2 0.259 HB2 PHE 132 971 2 0.259 HB2 PHE 132 972 2 0.255 HB2 PHE 132 973 2 0.259 HB2 PHE 132 996 1 -0.062 H ARG 137 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.046 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 1422 1 0.046 QD PHE 26 1529 1 -0.051 H PHE 50 1574 1 -0.049 H GLN 51 1758 1 0.082 HB3 GLN 51 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2087 1 -0.042 H ILE 144 2331 3 0.423 CG2 VAL 71 2416 3 0.334 CB SER 44 2417 3 0.334 CB SER 44 2418 3 0.334 CB SER 44 2419 3 0.334 CB SER 44 2420 3 0.334 CB SER 44 2429 1 -0.053 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 2521 3 -0.324 CA ASN 86 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 2730 2 -0.118 HG2 GLU 134 2731 2 0.118 HG3 GLU 134 2732 2 -0.118 HG2 GLU 134 53 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 162 0.006 0.004 0.029 0.014 0 0.030 2 160 -0.007 -0.008 0.019 0.009 0 0.030 3 160 0.000 -0.010 0.396 0.063 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 PHE 53 131.523 131.127 0.396 5 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 207 3 -0.396 CE1 PHE 53 208 3 -0.396 CE1 PHE 53 209 3 -0.396 CE1 PHE 53 695 3 -0.396 CE1 PHE 53 4 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 8 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 9 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 7 s, f = 6.04598. Structure minimized in 7 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 7 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 8 s, f = 4.17883. Structure minimized in 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 8 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 7 s, f = 5.54915. Structure minimized in 6 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 7 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 7 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 8 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 7 s, f = 2.63823. Structure minimized in 7 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 7 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 94 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, 1509 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. - calibration: peaks select "** list=1" 1750 of 1750 peaks, 1750 of 1750 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1750 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. - calibration: peaks select "** list=2" 2304 of 4054 peaks, 2304 of 4054 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2304 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. - calibration: peaks select "** list=3" 562 of 4616 peaks, 562 of 4616 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 562 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% - calibration: peaks select ** 4616 of 4616 peaks, 4616 of 4616 assignments selected. - noeassign: peaks select none 0 of 4616 peaks, 0 of 4616 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4616 peaks deleted. - noeassign: peaks select "! *, *" 4616 of 4616 peaks, 4616 of 4616 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 2772 upper limits added, 7/22 at lower/upper bound, average 4.00 A. - noeassign: distance unique 162 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 739 of 2610 distance constraints, 2149 of 6192 assignments selected. - noeassign: distance combine sort=individual equal 739 constraints: 3 unchanged, 736 combined, 0 deleted. - noeassign: distance select "*, *" 2610 of 2610 distance constraints, 8332 of 8332 assignments selected. - noeassign: distance multiple 734 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1876 upper limits, 6961 assignments. - noeassign: caltab Distance bounds: -2.99 A: 62 3.3% 3.00-3.99 A: 1177 62.7% 4.00-4.99 A: 603 32.1% 5.00-5.99 A: 34 1.8% 6.00- A: 0 0.0% All: 1876 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, 1876 upper limits, 6961 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 95 s, f = 384.170. Structure annealed in 94 s, f = 268.234. Structure annealed in 96 s, f = 388.104. Structure annealed in 96 s, f = 332.391. Structure annealed in 96 s, f = 361.169. Structure annealed in 99 s, f = 680.108. Structure annealed in 96 s, f = 492.836. Structure annealed in 95 s, f = 364.532. Structure annealed in 87 s, f = 481.113. Structure annealed in 93 s, f = 372.919. Structure annealed in 84 s, f = 347.798. Structure annealed in 96 s, f = 373.932. Structure annealed in 95 s, f = 450.500. Structure annealed in 95 s, f = 324.913. Structure annealed in 94 s, f = 373.834. Structure annealed in 97 s, f = 493.612. Structure annealed in 92 s, f = 383.355. Structure annealed in 94 s, f = 434.155. Structure annealed in 92 s, f = 216.328. Structure annealed in 84 s, f = 410.146. Structure annealed in 81 s, f = 248.264. Structure annealed in 92 s, f = 357.066. Structure annealed in 94 s, f = 331.915. Structure annealed in 96 s, f = 340.498. Structure annealed in 95 s, f = 325.707. Structure annealed in 95 s, f = 376.153. Structure annealed in 90 s, f = 263.589. Structure annealed in 98 s, f = 420.428. Structure annealed in 95 s, f = 465.429. Structure annealed in 79 s, f = 514.605. Structure annealed in 93 s, f = 310.419. Structure annealed in 92 s, f = 359.247. Structure annealed in 99 s, f = 519.515. Structure annealed in 96 s, f = 509.454. Structure annealed in 97 s, f = 412.617. Structure annealed in 97 s, f = 603.589. Structure annealed in 95 s, f = 409.185. Structure annealed in 95 s, f = 284.436. Structure annealed in 73 s, f = 256.950. Structure annealed in 90 s, f = 262.500. Structure annealed in 94 s, f = 423.084. Structure annealed in 94 s, f = 295.950. Structure annealed in 95 s, f = 406.461. Structure annealed in 94 s, f = 294.831. Structure annealed in 95 s, f = 389.472. Structure annealed in 96 s, f = 315.387. Structure annealed in 94 s, f = 280.700. Structure annealed in 77 s, f = 403.597. Structure annealed in 93 s, f = 360.519. Structure annealed in 93 s, f = 436.744. Structure annealed in 96 s, f = 527.983. Structure annealed in 96 s, f = 419.629. Structure annealed in 97 s, f = 370.181. Structure annealed in 95 s, f = 401.767. Structure annealed in 95 s, f = 354.510. Structure annealed in 97 s, f = 501.090. Structure annealed in 77 s, f = 470.649. Structure annealed in 94 s, f = 459.179. Structure annealed in 92 s, f = 370.817. Structure annealed in 95 s, f = 415.963. Structure annealed in 95 s, f = 359.918. Structure annealed in 96 s, f = 548.976. Structure annealed in 98 s, f = 387.310. Structure annealed in 96 s, f = 388.388. Structure annealed in 97 s, f = 484.407. Structure annealed in 76 s, f = 369.675. Structure annealed in 77 s, f = 411.392. Structure annealed in 93 s, f = 410.529. Structure annealed in 92 s, f = 374.055. Structure annealed in 95 s, f = 365.721. Structure annealed in 94 s, f = 260.788. Structure annealed in 95 s, f = 399.985. Structure annealed in 95 s, f = 335.071. Structure annealed in 98 s, f = 458.520. Structure annealed in 95 s, f = 422.771. Structure annealed in 78 s, f = 447.393. Structure annealed in 93 s, f = 279.734. Structure annealed in 93 s, f = 247.776. Structure annealed in 96 s, f = 383.976. Structure annealed in 99 s, f = 308.921. Structure annealed in 95 s, f = 333.431. Structure annealed in 97 s, f = 427.296. Structure annealed in 98 s, f = 431.902. Structure annealed in 97 s, f = 481.438. Structure annealed in 73 s, f = 254.461. Structure annealed in 96 s, f = 489.092. Structure annealed in 94 s, f = 439.424. Structure annealed in 92 s, f = 247.065. Structure annealed in 95 s, f = 392.361. Structure annealed in 96 s, f = 412.751. Structure annealed in 95 s, f = 289.345. Structure annealed in 93 s, f = 280.610. Structure annealed in 97 s, f = 304.796. Structure annealed in 76 s, f = 478.013. Structure annealed in 93 s, f = 395.490. Structure annealed in 91 s, f = 315.979. Structure annealed in 79 s, f = 533.201. Structure annealed in 93 s, f = 359.034. Structure annealed in 94 s, f = 458.830. Structure annealed in 75 s, f = 333.563. 100 structures finished in 1077 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 216.33 10 0.1027 2.77 172 105.8 0.66 7710.3667 53.60 2 247.07 10 0.1043 2.95 179 117.0 0.74 8513.2429 55.14 3 247.78 11 0.1081 3.08 216 134.1 0.67 8010.7875 47.84 4 248.26 12 0.1045 2.30 209 127.2 0.76 7812.4839 52.10 5 254.46 6 0.1076 2.93 251 137.8 0.77 7811.0377 46.58 6 256.95 11 0.1085 3.98 214 129.6 0.98 9012.2570 54.24 7 260.79 11 0.1091 2.64 176 115.1 0.83 8213.6056 64.73 8 262.50 7 0.1066 2.90 204 131.5 0.67 8814.0934 70.54 9 263.59 9 0.1131 3.62 196 129.4 0.81 8811.3967 52.22 10 268.23 13 0.1093 2.27 220 138.0 0.92 7612.1503 56.24 11 279.73 11 0.1096 2.92 248 146.5 0.70 9313.5350 56.77 12 280.61 9 0.1089 3.20 234 139.6 0.68 9614.8082 93.88 13 280.70 11 0.1111 2.14 232 142.1 0.91 8712.9469 58.99 14 284.44 12 0.1113 2.17 241 146.2 0.89 9212.8980 58.34 15 289.35 15 0.1142 2.82 246 146.4 0.74 8413.1788 62.57 16 294.83 13 0.1181 3.04 223 138.7 0.86 8512.6453 49.67 17 295.95 8 0.1104 2.93 250 155.8 0.81 9514.4963 58.90 18 304.80 20 0.1195 2.35 265 150.4 0.76 8212.6059 45.96 19 308.92 13 0.1154 2.31 260 154.3 0.84 8214.2136 75.35 20 310.42 16 0.1188 2.50 240 148.0 0.82 9313.7457 55.89 Ave 272.79 11 0.1106 2.79 224 136.7 0.79 8612.8248 58.48 +/- 23.84 3 0.0046 0.47 27 12.9 0.09 6 1.2031 10.90 Min 216.33 6 0.1027 2.14 172 105.8 0.66 7610.3667 45.96 Max 310.42 20 0.1195 3.98 265 155.8 0.98 9614.8082 93.88 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: 1127 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, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle1.upl" read, 1876 upper limits, 6961 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2773 upper limits added, 8/20 at lower/upper bound, average 3.99 A. 498 duplicate distance constraints deleted. 661 of 2275 distance constraints, 786 of 2851 assignments selected. 661 constraints: 1 unchanged, 660 combined, 0 deleted. 2275 of 2275 distance constraints, 3635 of 3635 assignments selected. 607 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1668 upper limits, 2874 assignments. Distance bounds: -2.99 A: 70 4.2% 3.00-3.99 A: 1092 65.5% 4.00-4.99 A: 476 28.5% 5.00-5.99 A: 30 1.8% 6.00- A: 0 0.0% All: 1668 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, 1668 upper limits, 2874 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 64 s, f = 88.6369. Structure annealed in 63 s, f = 75.2214. Structure annealed in 65 s, f = 106.128. Structure annealed in 64 s, f = 112.691. Structure annealed in 65 s, f = 86.8901. Structure annealed in 64 s, f = 64.5955. Structure annealed in 63 s, f = 211.830. Structure annealed in 64 s, f = 61.6629. Structure annealed in 52 s, f = 134.296. Structure annealed in 53 s, f = 91.5624. Structure annealed in 63 s, f = 69.3976. Structure annealed in 61 s, f = 66.9180. Structure annealed in 64 s, f = 73.3258. Structure annealed in 65 s, f = 58.9295. Structure annealed in 63 s, f = 87.6627. Structure annealed in 65 s, f = 60.7660. Structure annealed in 66 s, f = 69.5241. Structure annealed in 67 s, f = 130.966. Structure annealed in 53 s, f = 60.0636. Structure annealed in 53 s, f = 75.2656. Structure annealed in 62 s, f = 93.2608. Structure annealed in 65 s, f = 188.244. Structure annealed in 64 s, f = 131.453. Structure annealed in 64 s, f = 80.6057. Structure annealed in 66 s, f = 82.3881. Structure annealed in 64 s, f = 158.786. Structure annealed in 64 s, f = 58.4740. Structure annealed in 66 s, f = 82.7286. Structure annealed in 63 s, f = 161.444. Structure annealed in 62 s, f = 65.9225. Structure annealed in 64 s, f = 113.740. Structure annealed in 64 s, f = 61.0893. Structure annealed in 63 s, f = 61.9104. Structure annealed in 64 s, f = 73.4498. Structure annealed in 66 s, f = 129.805. Structure annealed in 65 s, f = 100.192. Structure annealed in 52 s, f = 67.2464. Structure annealed in 54 s, f = 66.3221. Structure annealed in 63 s, f = 77.9920. Structure annealed in 65 s, f = 173.779. Structure annealed in 65 s, f = 203.699. Structure annealed in 64 s, f = 61.8392. Structure annealed in 67 s, f = 144.526. Structure annealed in 66 s, f = 127.202. Structure annealed in 64 s, f = 57.4720. Structure annealed in 64 s, f = 56.3756. Structure annealed in 60 s, f = 65.0830. Structure annealed in 52 s, f = 65.3568. Structure annealed in 53 s, f = 91.1527. Structure annealed in 63 s, f = 87.6901. Structure annealed in 65 s, f = 170.329. Structure annealed in 66 s, f = 197.486. Structure annealed in 64 s, f = 65.2966. Structure annealed in 64 s, f = 98.2235. Structure annealed in 65 s, f = 87.4152. Structure annealed in 66 s, f = 76.9569. Structure annealed in 64 s, f = 153.221. Structure annealed in 62 s, f = 66.7584. Structure annealed in 64 s, f = 229.038. Structure annealed in 63 s, f = 71.0094. Structure annealed in 65 s, f = 131.282. Structure annealed in 63 s, f = 62.0606. Structure annealed in 64 s, f = 61.4133. Structure annealed in 64 s, f = 71.4463. Structure annealed in 54 s, f = 128.978. Structure annealed in 53 s, f = 72.5078. Structure annealed in 65 s, f = 177.794. Structure annealed in 63 s, f = 147.772. Structure annealed in 63 s, f = 81.6200. Structure annealed in 63 s, f = 80.9310. Structure annealed in 64 s, f = 99.5712. Structure annealed in 62 s, f = 94.0582. Structure annealed in 64 s, f = 67.9471. Structure annealed in 66 s, f = 97.5386. Structure annealed in 64 s, f = 163.695. Structure annealed in 62 s, f = 65.7671. Structure annealed in 64 s, f = 63.9660. Structure annealed in 64 s, f = 65.3169. Structure annealed in 64 s, f = 74.4699. Structure annealed in 64 s, f = 59.2982. Structure annealed in 64 s, f = 87.7655. Structure annealed in 65 s, f = 64.1657. Structure annealed in 52 s, f = 172.746. Structure annealed in 51 s, f = 78.7408. Structure annealed in 65 s, f = 71.1235. Structure annealed in 64 s, f = 100.926. Structure annealed in 64 s, f = 80.2210. Structure annealed in 67 s, f = 158.348. Structure annealed in 66 s, f = 148.538. Structure annealed in 64 s, f = 59.4735. Structure annealed in 64 s, f = 59.1992. Structure annealed in 63 s, f = 76.6817. Structure annealed in 53 s, f = 72.9211. Structure annealed in 52 s, f = 64.2973. Structure annealed in 62 s, f = 74.8467. Structure annealed in 62 s, f = 71.7213. Structure annealed in 63 s, f = 53.3762. Structure annealed in 65 s, f = 79.3620. Structure annealed in 66 s, f = 124.854. Structure annealed in 66 s, f = 189.760. 100 structures finished in 744 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 53.38 6 0.0820 1.18 46 37.6 0.40 25 3.4826 17.37 2 56.38 4 0.0829 1.16 47 43.7 0.43 26 3.5506 14.99 3 57.47 6 0.0840 1.22 35 37.6 0.39 30 4.6653 22.74 4 58.47 6 0.0851 1.21 45 41.4 0.42 29 3.9859 22.94 5 58.93 6 0.0840 1.45 46 42.6 0.42 37 4.2840 20.35 6 59.20 6 0.0832 1.22 49 41.9 0.47 39 4.6729 23.07 7 59.30 6 0.0862 1.36 42 40.3 0.36 35 3.9890 12.94 8 59.47 5 0.0849 1.18 52 44.1 0.45 28 3.7123 14.93 9 60.06 7 0.0850 1.46 53 44.4 0.47 31 3.9244 16.04 10 60.77 6 0.0879 2.01 50 41.3 0.39 29 3.6592 12.20 11 61.09 3 0.0862 1.16 51 47.3 0.45 28 3.5081 13.97 12 61.41 4 0.0850 1.18 54 46.9 0.47 35 4.0603 13.98 13 61.66 7 0.0870 1.16 52 46.1 0.44 34 3.8128 14.99 14 61.84 7 0.0898 2.17 47 39.3 0.37 22 3.5298 14.77 15 61.91 6 0.0866 1.19 65 44.9 0.46 27 3.4904 16.65 16 62.06 6 0.0884 1.14 39 43.9 0.40 36 3.7408 12.33 17 63.97 8 0.0897 2.14 43 42.9 0.42 37 3.9230 17.15 18 64.17 6 0.0904 2.04 53 43.7 0.43 28 3.4470 13.38 19 64.30 6 0.0901 2.05 42 41.2 0.63 34 3.9260 15.04 20 64.60 7 0.0894 1.28 51 46.0 0.65 27 3.4833 13.21 Ave 60.52 6 0.0864 1.45 48 42.9 0.45 31 3.8424 16.15 +/- 2.77 1 0.0025 0.38 6 2.7 0.07 5 0.3582 3.40 Min 53.38 3 0.0820 1.14 35 37.6 0.36 22 3.4470 12.20 Max 64.60 8 0.0904 2.17 65 47.3 0.65 39 4.6729 23.07 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: 794 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, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle2.upl" read, 1668 upper limits, 2874 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2693 upper limits added, 8/18 at lower/upper bound, average 3.98 A. 538 duplicate distance constraints deleted. 600 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1555 upper limits, 1816 assignments. Distance bounds: -2.99 A: 55 3.5% 3.00-3.99 A: 753 48.4% 4.00-4.99 A: 661 42.5% 5.00-5.99 A: 84 5.4% 6.00- A: 0 0.0% All: 1555 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, 1555 upper limits, 1816 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 60 s, f = 103.803. Structure annealed in 57 s, f = 77.1479. Structure annealed in 59 s, f = 90.4599. Structure annealed in 60 s, f = 131.683. Structure annealed in 60 s, f = 85.0781. Structure annealed in 60 s, f = 106.304. Structure annealed in 59 s, f = 98.4014. Structure annealed in 58 s, f = 98.8833. Structure annealed in 50 s, f = 92.3855. Structure annealed in 50 s, f = 139.319. Structure annealed in 59 s, f = 81.6211. Structure annealed in 59 s, f = 129.725. Structure annealed in 59 s, f = 87.7941. Structure annealed in 58 s, f = 76.3178. Structure annealed in 60 s, f = 114.432. Structure annealed in 60 s, f = 124.727. Structure annealed in 61 s, f = 113.635. Structure annealed in 59 s, f = 95.5290. Structure annealed in 50 s, f = 111.106. Structure annealed in 48 s, f = 69.8968. Structure annealed in 59 s, f = 100.979. Structure annealed in 63 s, f = 456.139. Structure annealed in 60 s, f = 102.203. Structure annealed in 61 s, f = 86.5765. Structure annealed in 60 s, f = 108.436. Structure annealed in 60 s, f = 135.547. Structure annealed in 60 s, f = 93.9850. Structure annealed in 60 s, f = 186.970. Structure annealed in 60 s, f = 101.137. Structure annealed in 62 s, f = 454.576. Structure annealed in 60 s, f = 97.8397. Structure annealed in 60 s, f = 514.044. Structure annealed in 60 s, f = 96.0323. Structure annealed in 59 s, f = 81.6355. Structure annealed in 56 s, f = 104.391. Structure annealed in 61 s, f = 115.902. Structure annealed in 49 s, f = 87.4968. Structure annealed in 52 s, f = 532.596. Structure annealed in 59 s, f = 107.343. Structure annealed in 59 s, f = 128.364. Structure annealed in 60 s, f = 104.606. Structure annealed in 60 s, f = 80.7665. Structure annealed in 59 s, f = 85.3682. Structure annealed in 59 s, f = 87.6943. Structure annealed in 59 s, f = 89.7000. Structure annealed in 59 s, f = 83.3487. Structure annealed in 58 s, f = 91.7729. Structure annealed in 63 s, f = 508.143. Structure annealed in 47 s, f = 90.6678. Structure annealed in 60 s, f = 108.255. Structure annealed in 61 s, f = 110.454. Structure annealed in 63 s, f = 526.917. Structure annealed in 57 s, f = 81.5446. Structure annealed in 60 s, f = 115.100. Structure annealed in 58 s, f = 95.8711. Structure annealed in 49 s, f = 83.8447. Structure annealed in 59 s, f = 129.582. Structure annealed in 59 s, f = 96.1199. Structure annealed in 57 s, f = 73.8649. Structure annealed in 62 s, f = 99.9016. Structure annealed in 60 s, f = 87.5307. Structure annealed in 59 s, f = 85.9730. Structure annealed in 58 s, f = 97.7150. Structure annealed in 58 s, f = 119.997. Structure annealed in 53 s, f = 471.662. Structure annealed in 50 s, f = 498.188. Structure annealed in 59 s, f = 98.4922. Structure annealed in 61 s, f = 490.305. Structure annealed in 59 s, f = 78.8657. Structure annealed in 59 s, f = 102.468. Structure annealed in 59 s, f = 156.530. Structure annealed in 59 s, f = 88.6049. Structure annealed in 58 s, f = 84.4624. Structure annealed in 62 s, f = 105.776. Structure annealed in 59 s, f = 95.7605. Structure annealed in 60 s, f = 78.9451. Structure annealed in 58 s, f = 91.9049. Structure annealed in 58 s, f = 97.6425. Structure annealed in 60 s, f = 86.4165. Structure annealed in 60 s, f = 103.900. Structure annealed in 58 s, f = 79.7785. Structure annealed in 62 s, f = 93.3130. Structure annealed in 49 s, f = 77.7582. Structure annealed in 50 s, f = 101.448. Structure annealed in 63 s, f = 469.007. Structure annealed in 62 s, f = 495.313. Structure annealed in 59 s, f = 88.4680. Structure annealed in 59 s, f = 70.6552. Structure annealed in 63 s, f = 509.824. Structure annealed in 58 s, f = 79.9441. Structure annealed in 60 s, f = 96.6282. Structure annealed in 58 s, f = 93.4559. Structure annealed in 63 s, f = 513.450. Structure annealed in 57 s, f = 82.7382. Structure annealed in 58 s, f = 94.7545. Structure annealed in 59 s, f = 114.433. Structure annealed in 49 s, f = 83.5747. Structure annealed in 52 s, f = 556.726. Structure annealed in 59 s, f = 94.6676. Structure annealed in 58 s, f = 81.6501. 100 structures finished in 704 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 69.90 39 0.1224 1.46 46 45.2 0.37 33 3.7237 14.81 2 70.66 39 0.1215 1.15 57 50.3 0.42 29 3.4389 14.67 3 73.86 36 0.1194 1.47 75 58.8 0.59 37 3.9040 15.07 4 76.32 39 0.1237 1.40 61 54.8 0.47 31 4.1157 26.79 5 77.15 38 0.1219 1.50 74 58.5 0.59 34 3.7636 14.79 6 77.76 39 0.1245 1.29 60 55.4 0.59 39 3.9917 16.34 7 78.87 40 0.1241 1.32 71 54.9 0.67 32 3.6836 14.54 8 78.95 36 0.1282 1.57 64 51.4 0.59 32 3.8076 15.87 9 79.78 36 0.1233 1.48 84 59.6 0.57 32 3.9500 14.44 10 79.94 36 0.1263 2.38 61 53.0 0.58 32 4.6767 30.83 11 80.77 38 0.1209 1.35 63 53.0 0.92 41 6.2551 51.61 12 81.54 41 0.1273 1.66 67 54.1 0.70 36 3.9808 20.98 13 81.62 46 0.1313 1.98 58 53.6 0.48 31 3.8592 12.65 14 81.64 46 0.1281 1.21 70 53.2 0.62 35 3.9174 14.26 15 81.65 49 0.1312 1.76 55 50.6 0.74 30 3.6376 13.93 16 82.74 37 0.1287 1.62 67 57.8 0.60 34 4.0539 14.61 17 83.35 41 0.1288 1.32 68 53.7 0.77 33 4.1119 20.39 18 83.57 40 0.1300 1.86 68 55.3 0.59 32 3.6227 13.01 19 83.84 42 0.1303 1.44 72 55.2 0.59 33 4.0314 16.22 20 84.46 40 0.1302 1.80 74 58.9 0.52 35 4.2889 24.18 Ave 79.42 40 0.1261 1.55 66 54.4 0.60 34 4.0407 19.00 +/- 4.04 3 0.0037 0.29 8 3.4 0.12 3 0.5710 8.87 Min 69.90 36 0.1194 1.15 46 45.2 0.37 29 3.4389 12.65 Max 84.46 49 0.1313 2.38 84 59.6 0.92 41 6.2551 51.61 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: 750 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, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle3.upl" read, 1555 upper limits, 1816 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2699 upper limits added, 5/61 at lower/upper bound, average 4.08 A. 548 duplicate distance constraints deleted. 601 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1550 upper limits, 1800 assignments. Distance bounds: -2.99 A: 42 2.7% 3.00-3.99 A: 611 39.4% 4.00-4.99 A: 713 46.0% 5.00-5.99 A: 183 11.8% 6.00- A: 0 0.0% All: 1550 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, 1550 upper limits, 1800 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 57 s, f = 12.3855. Structure annealed in 58 s, f = 19.9607. Structure annealed in 57 s, f = 21.8195. Structure annealed in 59 s, f = 78.9385. Structure annealed in 58 s, f = 11.4349. Structure annealed in 56 s, f = 34.8694. Structure annealed in 56 s, f = 19.5180. Structure annealed in 61 s, f = 371.766. Structure annealed in 48 s, f = 24.6496. Structure annealed in 47 s, f = 14.0055. Structure annealed in 55 s, f = 24.4650. Structure annealed in 61 s, f = 371.457. Structure annealed in 57 s, f = 17.0974. Structure annealed in 57 s, f = 110.048. Structure annealed in 64 s, f = 372.100. Structure annealed in 57 s, f = 25.8700. Structure annealed in 59 s, f = 41.0516. Structure annealed in 56 s, f = 15.2756. Structure annealed in 47 s, f = 20.4092. Structure annealed in 46 s, f = 33.6157. Structure annealed in 58 s, f = 88.1767. Structure annealed in 57 s, f = 24.3995. Structure annealed in 55 s, f = 13.8865. Structure annealed in 56 s, f = 16.9660. Structure annealed in 56 s, f = 21.2677. Structure annealed in 63 s, f = 398.669. Structure annealed in 54 s, f = 19.6426. Structure annealed in 56 s, f = 16.0231. Structure annealed in 56 s, f = 28.1821. Structure annealed in 59 s, f = 42.0568. Structure annealed in 63 s, f = 405.353. Structure annealed in 57 s, f = 19.0876. Structure annealed in 56 s, f = 24.8906. Structure annealed in 57 s, f = 27.0509. Structure annealed in 55 s, f = 13.2656. Structure annealed in 62 s, f = 349.256. Structure annealed in 47 s, f = 14.7105. Structure annealed in 45 s, f = 19.0680. Structure annealed in 61 s, f = 414.079. Structure annealed in 57 s, f = 23.8666. Structure annealed in 58 s, f = 23.6964. Structure annealed in 56 s, f = 18.3306. Structure annealed in 62 s, f = 394.907. Structure annealed in 59 s, f = 30.7655. Structure annealed in 56 s, f = 11.2876. Structure annealed in 58 s, f = 17.7615. Structure annealed in 48 s, f = 27.1623. Structure annealed in 47 s, f = 18.3504. Structure annealed in 59 s, f = 44.8130. Structure annealed in 56 s, f = 48.7103. Structure annealed in 60 s, f = 355.108. Structure annealed in 56 s, f = 26.5116. Structure annealed in 56 s, f = 17.4830. Structure annealed in 59 s, f = 39.6027. Structure annealed in 57 s, f = 29.2240. Structure annealed in 56 s, f = 12.5695. Structure annealed in 57 s, f = 21.7949. Structure annealed in 57 s, f = 24.9692. Structure annealed in 56 s, f = 20.6288. Structure annealed in 59 s, f = 41.8703. Structure annealed in 56 s, f = 27.4177. Structure annealed in 59 s, f = 37.6355. Structure annealed in 60 s, f = 214.045. Structure annealed in 56 s, f = 23.1927. Structure annealed in 46 s, f = 14.3651. Structure annealed in 47 s, f = 31.3988. Structure annealed in 59 s, f = 73.6278. Structure annealed in 56 s, f = 29.1091. Structure annealed in 57 s, f = 21.4779. Structure annealed in 55 s, f = 15.6041. Structure annealed in 56 s, f = 22.4007. Structure annealed in 57 s, f = 17.3984. Structure annealed in 57 s, f = 18.5907. Structure annealed in 56 s, f = 12.3425. Structure annealed in 57 s, f = 14.7253. Structure annealed in 56 s, f = 19.1740. Structure annealed in 54 s, f = 18.3681. Structure annealed in 57 s, f = 14.3523. Structure annealed in 57 s, f = 23.0942. Structure annealed in 57 s, f = 14.3517. Structure annealed in 47 s, f = 25.3561. Structure annealed in 47 s, f = 47.0376. Structure annealed in 57 s, f = 18.8956. Structure annealed in 62 s, f = 303.501. Structure annealed in 56 s, f = 42.1260. Structure annealed in 56 s, f = 29.3223. Structure annealed in 56 s, f = 21.3928. Structure annealed in 56 s, f = 13.6428. Structure annealed in 56 s, f = 20.4567. Structure annealed in 56 s, f = 24.4071. Structure annealed in 56 s, f = 20.7467. Structure annealed in 60 s, f = 345.168. Structure annealed in 47 s, f = 65.2164. Structure annealed in 47 s, f = 16.7569. Structure annealed in 55 s, f = 14.0206. Structure annealed in 55 s, f = 21.8475. Structure annealed in 48 s, f = 14.3732. Structure annealed in 51 s, f = 28.0073. Structure annealed in 55 s, f = 31.4236. Structure annealed in 56 s, f = 56.0207. 100 structures finished in 662 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.29 9 0.0318 0.80 20 21.7 0.63 8 2.0399 12.70 2 11.44 11 0.0320 0.57 18 23.0 0.62 7 1.9585 11.35 3 12.34 10 0.0331 0.73 20 25.1 0.63 11 2.1620 10.84 4 12.39 10 0.0337 0.75 21 24.8 0.63 6 1.8712 11.18 5 12.57 10 0.0311 0.50 28 26.3 0.63 7 2.2519 13.04 6 13.27 10 0.0357 0.74 26 26.3 0.62 4 1.9959 15.29 7 13.64 12 0.0351 0.56 26 26.7 0.62 11 2.1960 15.67 8 13.89 14 0.0364 0.52 24 25.7 0.63 11 2.3896 14.99 9 14.01 16 0.0439 1.06 18 20.7 0.68 6 1.9294 11.86 10 14.02 14 0.0389 0.91 22 24.2 0.62 7 2.0356 14.10 11 14.35 18 0.0424 0.74 16 26.0 0.44 11 2.3457 11.41 12 14.35 16 0.0389 0.67 22 24.8 0.61 10 2.2407 11.18 13 14.37 19 0.0403 0.64 25 26.0 0.61 10 2.0383 6.74 14 14.37 15 0.0414 1.11 22 26.1 0.40 9 2.1760 11.47 15 14.71 22 0.0398 0.73 27 26.5 0.62 7 1.8548 8.07 16 14.73 15 0.0422 1.12 22 26.3 0.40 8 2.2738 13.02 17 15.28 13 0.0374 0.70 23 27.2 0.45 13 3.1984 24.43 18 15.60 14 0.0388 0.88 29 26.5 0.61 9 2.2582 16.60 19 16.02 16 0.0466 1.08 23 21.2 0.67 11 2.1800 11.50 20 16.76 12 0.0385 0.85 28 27.9 0.64 15 2.6626 13.25 Ave 13.97 14 0.0379 0.78 23 25.2 0.59 9 2.2029 12.93 +/- 1.40 3 0.0042 0.19 4 2.0 0.09 3 0.2969 3.52 Min 11.29 9 0.0311 0.50 16 20.7 0.40 4 1.8548 6.74 Max 16.76 22 0.0466 1.12 29 27.9 0.68 15 3.1984 24.43 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: 708 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, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle4.upl" read, 1550 upper limits, 1800 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2677 upper limits added, 5/76 at lower/upper bound, average 4.10 A. 578 duplicate distance constraints deleted. 591 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1508 upper limits, 1684 assignments. Distance bounds: -2.99 A: 42 2.8% 3.00-3.99 A: 573 38.0% 4.00-4.99 A: 684 45.4% 5.00-5.99 A: 209 13.9% 6.00- A: 0 0.0% All: 1508 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, 1508 upper limits, 1684 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 24.3623. Structure annealed in 56 s, f = 17.6858. Structure annealed in 57 s, f = 18.5379. Structure annealed in 56 s, f = 13.5788. Structure annealed in 56 s, f = 27.5643. Structure annealed in 57 s, f = 30.5171. Structure annealed in 54 s, f = 11.6395. Structure annealed in 53 s, f = 21.6154. Structure annealed in 51 s, f = 333.768. Structure annealed in 46 s, f = 7.16946. Structure annealed in 57 s, f = 14.6956. Structure annealed in 55 s, f = 17.9359. Structure annealed in 54 s, f = 12.7457. Structure annealed in 58 s, f = 32.3895. Structure annealed in 55 s, f = 14.9625. Structure annealed in 54 s, f = 6.06191. Structure annealed in 53 s, f = 6.76540. Structure annealed in 55 s, f = 12.4139. Structure annealed in 50 s, f = 339.091. Structure annealed in 46 s, f = 13.1812. Structure annealed in 52 s, f = 12.9794. Structure annealed in 54 s, f = 8.64039. Structure annealed in 54 s, f = 12.2719. Structure annealed in 56 s, f = 8.65912. Structure annealed in 56 s, f = 7.51931. Structure annealed in 55 s, f = 9.55540. Structure annealed in 62 s, f = 348.561. Structure annealed in 57 s, f = 19.8003. Structure annealed in 56 s, f = 23.2557. Structure annealed in 56 s, f = 13.0238. Structure annealed in 55 s, f = 19.1035. Structure annealed in 53 s, f = 10.8257. Structure annealed in 59 s, f = 72.8296. Structure annealed in 60 s, f = 78.5688. Structure annealed in 58 s, f = 15.9309. Structure annealed in 55 s, f = 15.8420. Structure annealed in 47 s, f = 24.0347. Structure annealed in 47 s, f = 17.0611. Structure annealed in 57 s, f = 22.3812. Structure annealed in 53 s, f = 9.41812. Structure annealed in 54 s, f = 11.2651. Structure annealed in 56 s, f = 12.6681. Structure annealed in 57 s, f = 14.2206. Structure annealed in 57 s, f = 6.89960. Structure annealed in 56 s, f = 14.4407. Structure annealed in 56 s, f = 19.3127. Structure annealed in 56 s, f = 11.8361. Structure annealed in 58 s, f = 348.687. Structure annealed in 52 s, f = 12.7255. Structure annealed in 63 s, f = 338.180. Structure annealed in 55 s, f = 15.0412. Structure annealed in 53 s, f = 12.2881. Structure annealed in 56 s, f = 44.1060. Structure annealed in 56 s, f = 24.8497. Structure annealed in 47 s, f = 6.56615. Structure annealed in 47 s, f = 33.0260. Structure annealed in 55 s, f = 11.7046. Structure annealed in 54 s, f = 8.44793. Structure annealed in 58 s, f = 306.903. Structure annealed in 55 s, f = 17.8604. Structure annealed in 56 s, f = 12.9459. Structure annealed in 54 s, f = 14.7855. Structure annealed in 56 s, f = 26.7495. Structure annealed in 56 s, f = 20.1470. Structure annealed in 55 s, f = 14.5353. Structure annealed in 44 s, f = 28.9450. Structure annealed in 47 s, f = 18.4882. Structure annealed in 55 s, f = 10.5596. Structure annealed in 54 s, f = 8.58120. Structure annealed in 56 s, f = 12.2300. Structure annealed in 54 s, f = 15.4395. Structure annealed in 55 s, f = 14.0667. Structure annealed in 56 s, f = 10.1861. Structure annealed in 55 s, f = 7.14798. Structure annealed in 56 s, f = 44.0147. Structure annealed in 60 s, f = 299.619. Structure annealed in 53 s, f = 12.0948. Structure annealed in 54 s, f = 8.68529. Structure annealed in 54 s, f = 10.9433. Structure annealed in 56 s, f = 11.7859. Structure annealed in 54 s, f = 10.1067. Structure annealed in 55 s, f = 7.65491. Structure annealed in 47 s, f = 13.0225. Structure annealed in 46 s, f = 11.0394. Structure annealed in 55 s, f = 9.45575. Structure annealed in 56 s, f = 13.6067. Structure annealed in 53 s, f = 11.2461. Structure annealed in 60 s, f = 332.418. Structure annealed in 61 s, f = 312.555. Structure annealed in 57 s, f = 31.2702. Structure annealed in 55 s, f = 14.3334. Structure annealed in 57 s, f = 12.7150. Structure annealed in 56 s, f = 31.5394. Structure annealed in 48 s, f = 12.5387. Structure annealed in 54 s, f = 12.6303. Structure annealed in 55 s, f = 295.846. Structure annealed in 57 s, f = 35.0571. Structure annealed in 55 s, f = 12.0859. Structure annealed in 52 s, f = 9.58876. Structure annealed in 46 s, f = 11.6882. 100 structures finished in 627 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.06 30 0.0207 0.40 15 16.3 0.36 5 1.7067 10.93 2 6.57 38 0.0216 0.35 17 17.4 0.34 3 1.5232 10.81 3 6.77 27 0.0204 0.42 12 16.8 0.63 4 1.5675 8.71 4 6.90 24 0.0180 0.42 14 16.8 0.63 6 1.6822 9.48 5 7.15 25 0.0181 0.32 14 17.6 0.61 5 1.6474 10.49 6 7.17 30 0.0221 0.51 14 16.5 0.63 4 1.4020 7.52 7 7.52 26 0.0210 0.38 14 17.6 0.60 6 1.7925 10.26 8 7.65 25 0.0216 0.52 17 17.5 0.56 7 1.8200 13.57 9 8.45 32 0.0236 0.50 19 18.5 0.61 5 1.6524 10.27 10 8.58 36 0.0267 0.69 15 19.2 0.63 4 1.6233 9.20 11 8.64 36 0.0250 0.42 18 18.8 0.60 5 1.5916 10.79 12 8.66 28 0.0261 0.51 16 17.0 0.58 13 2.0810 13.47 13 8.69 40 0.0270 0.50 15 17.9 0.62 6 1.6644 8.98 14 9.42 34 0.0237 0.40 20 20.1 0.46 4 2.6653 24.84 15 9.46 40 0.0302 1.04 12 19.9 0.56 9 1.9097 13.57 16 9.56 39 0.0391 1.05 15 15.7 0.37 3 1.3346 7.63 17 9.59 35 0.0357 1.18 23 18.8 0.31 2 1.4298 11.31 18 10.11 50 0.0324 1.04 13 20.8 0.57 8 2.1774 15.60 19 10.19 36 0.0335 0.78 18 18.7 0.63 4 1.6105 7.46 20 10.56 42 0.0394 1.05 20 18.3 0.35 2 1.3344 9.54 Ave 8.38 34 0.0263 0.62 16 18.0 0.53 5 1.7108 11.22 +/- 1.31 7 0.0065 0.28 3 1.3 0.12 3 0.3066 3.78 Min 6.06 24 0.0180 0.32 12 15.7 0.31 2 1.3344 7.46 Max 10.56 50 0.0394 1.18 23 20.8 0.63 13 2.6653 24.84 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: 670 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, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle5.upl" read, 1508 upper limits, 1684 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2655 upper limits added, 4/77 at lower/upper bound, average 4.11 A. 594 duplicate distance constraints deleted. 587 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1474 upper limits, 1604 assignments. Distance bounds: -2.99 A: 41 2.8% 3.00-3.99 A: 559 37.9% 4.00-4.99 A: 649 44.0% 5.00-5.99 A: 225 15.3% 6.00- A: 0 0.0% All: 1474 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, 1474 upper limits, 1604 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 53 s, f = 10.5836. Structure annealed in 56 s, f = 9.38493. Structure annealed in 59 s, f = 339.596. Structure annealed in 54 s, f = 10.2661. Structure annealed in 57 s, f = 9.73981. Structure annealed in 55 s, f = 6.01460. Structure annealed in 53 s, f = 7.29128. Structure annealed in 55 s, f = 8.98034. Structure annealed in 44 s, f = 8.11299. Structure annealed in 45 s, f = 6.00062. Structure annealed in 54 s, f = 7.17316. Structure annealed in 56 s, f = 13.6810. Structure annealed in 59 s, f = 334.319. Structure annealed in 59 s, f = 352.819. Structure annealed in 53 s, f = 9.77903. Structure annealed in 56 s, f = 15.9736. Structure annealed in 57 s, f = 14.3817. Structure annealed in 56 s, f = 20.4310. Structure annealed in 45 s, f = 11.6869. Structure annealed in 48 s, f = 18.1078. Structure annealed in 52 s, f = 6.78532. Structure annealed in 54 s, f = 12.9729. Structure annealed in 60 s, f = 326.188. Structure annealed in 55 s, f = 6.68908. Structure annealed in 55 s, f = 31.6039. Structure annealed in 54 s, f = 6.61697. Structure annealed in 54 s, f = 4.81532. Structure annealed in 54 s, f = 5.65914. Structure annealed in 54 s, f = 14.4674. Structure annealed in 53 s, f = 19.1048. Structure annealed in 53 s, f = 5.98888. Structure annealed in 56 s, f = 13.1950. Structure annealed in 53 s, f = 7.26086. Structure annealed in 56 s, f = 9.48501. Structure annealed in 55 s, f = 13.7936. Structure annealed in 55 s, f = 8.33481. Structure annealed in 51 s, f = 485.800. Structure annealed in 46 s, f = 5.57043. Structure annealed in 54 s, f = 7.25228. Structure annealed in 52 s, f = 8.87073. Structure annealed in 55 s, f = 7.51488. Structure annealed in 55 s, f = 20.2684. Structure annealed in 55 s, f = 4.60707. Structure annealed in 54 s, f = 9.07511. Structure annealed in 53 s, f = 6.67070. Structure annealed in 59 s, f = 289.424. Structure annealed in 58 s, f = 279.948. Structure annealed in 54 s, f = 5.99003. Structure annealed in 55 s, f = 9.72084. Structure annealed in 56 s, f = 20.5887. Structure annealed in 54 s, f = 6.42182. Structure annealed in 46 s, f = 18.0905. Structure annealed in 55 s, f = 25.0680. Structure annealed in 55 s, f = 10.1067. Structure annealed in 44 s, f = 8.67344. Structure annealed in 53 s, f = 9.63310. Structure annealed in 55 s, f = 7.21055. Structure annealed in 61 s, f = 389.320. Structure annealed in 55 s, f = 28.8532. Structure annealed in 61 s, f = 393.568. Structure annealed in 55 s, f = 27.1644. Structure annealed in 56 s, f = 7.50985. Structure annealed in 55 s, f = 13.6552. Structure annealed in 54 s, f = 12.0908. Structure annealed in 44 s, f = 4.92148. Structure annealed in 46 s, f = 9.73798. Structure annealed in 52 s, f = 7.18247. Structure annealed in 55 s, f = 19.4150. Structure annealed in 54 s, f = 20.2042. Structure annealed in 54 s, f = 8.40887. Structure annealed in 55 s, f = 7.65481. Structure annealed in 61 s, f = 371.300. Structure annealed in 56 s, f = 13.5252. Structure annealed in 55 s, f = 24.6094. Structure annealed in 53 s, f = 21.6125. Structure annealed in 52 s, f = 18.4145. Structure annealed in 54 s, f = 28.0261. Structure annealed in 54 s, f = 8.22512. Structure annealed in 53 s, f = 9.81113. Structure annealed in 53 s, f = 7.26649. Structure annealed in 54 s, f = 8.77656. Structure annealed in 56 s, f = 7.78141. Structure annealed in 49 s, f = 282.146. Structure annealed in 45 s, f = 8.45614. Structure annealed in 57 s, f = 323.447. Structure annealed in 53 s, f = 12.6397. Structure annealed in 56 s, f = 28.2041. Structure annealed in 57 s, f = 23.5263. Structure annealed in 55 s, f = 29.4915. Structure annealed in 55 s, f = 10.6551. Structure annealed in 55 s, f = 7.17646. Structure annealed in 53 s, f = 17.4571. Structure annealed in 55 s, f = 18.8017. Structure annealed in 53 s, f = 28.0592. Structure annealed in 59 s, f = 351.044. Structure annealed in 54 s, f = 6.84193. Structure annealed in 55 s, f = 28.1839. Structure annealed in 46 s, f = 8.49033. Structure annealed in 46 s, f = 12.8158. Structure annealed in 56 s, f = 31.7815. 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 4.61 18 0.0179 0.42 9 13.3 0.34 5 1.3706 11.25 2 4.82 15 0.0140 0.45 9 12.4 0.58 3 1.3950 12.79 3 4.92 13 0.0162 0.41 9 12.3 0.36 5 1.8588 20.48 4 5.57 23 0.0180 0.46 10 13.9 0.51 2 1.6217 15.99 5 5.66 15 0.0174 0.48 12 11.9 0.56 4 1.6621 15.47 6 5.99 23 0.0307 0.83 10 10.7 0.39 2 1.0960 8.03 7 5.99 22 0.0209 0.43 10 15.3 0.36 5 1.9249 20.60 8 6.00 16 0.0304 0.82 10 10.9 0.37 2 1.0391 6.35 9 6.01 21 0.0183 0.36 12 15.8 0.36 3 1.9229 20.92 10 6.42 18 0.0158 0.36 15 16.7 0.62 4 1.2406 7.64 11 6.62 24 0.0202 0.45 15 15.1 0.59 3 1.5987 14.25 12 6.67 30 0.0232 0.41 11 14.7 0.50 3 1.7523 16.26 13 6.69 29 0.0337 0.84 10 11.2 0.35 3 1.1356 7.91 14 6.79 22 0.0202 0.55 13 16.8 0.63 3 1.3361 7.03 15 6.84 31 0.0318 0.81 13 13.2 0.39 4 1.1117 6.72 16 7.17 38 0.0244 0.33 14 17.4 0.47 2 1.3753 7.22 17 7.18 32 0.0227 0.38 15 17.7 0.36 6 2.0397 20.89 18 7.18 34 0.0223 0.56 15 16.0 0.53 7 1.8814 14.03 19 7.21 21 0.0317 0.83 15 13.2 0.40 5 1.3335 8.45 20 7.25 26 0.0200 0.47 15 16.6 0.61 6 1.5754 10.42 Ave 6.28 24 0.0225 0.53 12 14.3 0.46 4 1.5136 12.64 +/- 0.81 7 0.0059 0.18 2 2.2 0.10 1 0.3054 5.13 Min 4.61 13 0.0140 0.33 9 10.7 0.34 2 1.0391 6.35 Max 7.25 38 0.0337 0.84 15 17.7 0.63 7 2.0397 20.92 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: 697 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, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.45E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 371 16.1% 3.00-3.99 A: 923 40.1% 4.00-4.99 A: 868 37.7% 5.00-5.99 A: 139 6.0% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 239 42.5% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle6.upl" read, 1474 upper limits, 1604 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1750 of 4616 peaks, 2058 of 5746 assignments selected. Peak list "n15no-cycle7.peaks" written, 1750 peaks, 1515 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1750 peaks, 1093 assignments. 2304 of 4616 peaks, 3018 of 5746 assignments selected. Peak list "c13no-cycle7.peaks" written, 2304 peaks, 2419 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2304 peaks, 1178 assignments. 562 of 4616 peaks, 670 of 5746 assignments selected. Peak list "c13ar-cycle7.peaks" written, 562 peaks, 295 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 562 peaks, 158 assignments. 2632 upper limits added, 5/85 at lower/upper bound, average 4.11 A. 586 duplicate distance constraints deleted. 202 ambiguous distance constraints replaced by 344 unambiguous ones. 698 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1490 upper limits, 1490 assignments. Distance bounds: -2.99 A: 34 2.3% 3.00-3.99 A: 533 35.8% 4.00-4.99 A: 641 43.0% 5.00-5.99 A: 282 18.9% 6.00- A: 0 0.0% All: 1490 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, 1490 upper limits, 1490 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 9.25358. Structure annealed in 55 s, f = 15.3668. Structure annealed in 54 s, f = 15.8226. Structure annealed in 55 s, f = 9.04830. Structure annealed in 54 s, f = 16.9850. Structure annealed in 59 s, f = 384.160. Structure annealed in 52 s, f = 4.37172. Structure annealed in 54 s, f = 8.60136. Structure annealed in 45 s, f = 5.81004. Structure annealed in 45 s, f = 3.89406. Structure annealed in 58 s, f = 339.131. Structure annealed in 55 s, f = 8.47654. Structure annealed in 54 s, f = 5.31764. Structure annealed in 53 s, f = 9.97040. Structure annealed in 52 s, f = 5.18611. Structure annealed in 53 s, f = 18.9271. Structure annealed in 54 s, f = 12.5509. Structure annealed in 52 s, f = 6.73726. Structure annealed in 43 s, f = 6.20470. Structure annealed in 44 s, f = 25.0452. Structure annealed in 53 s, f = 4.03858. Structure annealed in 54 s, f = 5.50358. Structure annealed in 55 s, f = 5.03255. Structure annealed in 52 s, f = 8.01746. Structure annealed in 55 s, f = 8.47223. Structure annealed in 53 s, f = 21.1746. Structure annealed in 51 s, f = 5.96644. Structure annealed in 52 s, f = 5.56766. Structure annealed in 57 s, f = 53.4355. Structure annealed in 55 s, f = 7.48177. Structure annealed in 52 s, f = 5.16906. Structure annealed in 56 s, f = 16.4907. Structure annealed in 53 s, f = 18.6080. Structure annealed in 53 s, f = 5.93947. Structure annealed in 57 s, f = 6.72486. Structure annealed in 55 s, f = 7.68556. Structure annealed in 43 s, f = 4.56058. Structure annealed in 43 s, f = 6.41389. Structure annealed in 59 s, f = 342.992. Structure annealed in 55 s, f = 4.99486. Structure annealed in 54 s, f = 12.1666. Structure annealed in 54 s, f = 5.62271. Structure annealed in 54 s, f = 6.07802. Structure annealed in 54 s, f = 7.05844. Structure annealed in 54 s, f = 5.08394. Structure annealed in 56 s, f = 7.78580. Structure annealed in 45 s, f = 7.48621. Structure annealed in 45 s, f = 3.95919. Structure annealed in 57 s, f = 250.414. Structure annealed in 60 s, f = 281.618. Structure annealed in 53 s, f = 21.5497. Structure annealed in 54 s, f = 10.0884. Structure annealed in 55 s, f = 23.1544. Structure annealed in 53 s, f = 5.38719. Structure annealed in 53 s, f = 7.24332. Structure annealed in 61 s, f = 344.149. Structure annealed in 53 s, f = 7.65390. Structure annealed in 51 s, f = 8.34967. Structure annealed in 55 s, f = 38.4642. Structure annealed in 54 s, f = 7.58045. Structure annealed in 55 s, f = 78.0050. Structure annealed in 53 s, f = 4.99616. Structure annealed in 56 s, f = 40.0583. Structure annealed in 56 s, f = 7.86651. Structure annealed in 45 s, f = 6.31281. Structure annealed in 43 s, f = 3.04550. Structure annealed in 53 s, f = 2.93526. Structure annealed in 56 s, f = 19.2971. Structure annealed in 57 s, f = 23.9880. Structure annealed in 55 s, f = 39.6427. Structure annealed in 52 s, f = 4.41267. Structure annealed in 56 s, f = 39.7616. Structure annealed in 54 s, f = 6.79455. Structure annealed in 53 s, f = 4.48647. Structure annealed in 53 s, f = 3.75104. Structure annealed in 52 s, f = 4.93443. Structure annealed in 52 s, f = 4.31572. Structure annealed in 53 s, f = 6.60782. Structure annealed in 57 s, f = 73.8761. Structure annealed in 54 s, f = 12.0753. Structure annealed in 55 s, f = 5.38017. Structure annealed in 44 s, f = 19.1567. Structure annealed in 46 s, f = 37.8712. Structure annealed in 53 s, f = 3.08896. Structure annealed in 59 s, f = 352.079. Structure annealed in 54 s, f = 5.60591. Structure annealed in 51 s, f = 2.64432. Structure annealed in 60 s, f = 383.811. Structure annealed in 53 s, f = 5.60169. Structure annealed in 52 s, f = 8.27970. Structure annealed in 54 s, f = 4.08594. Structure annealed in 53 s, f = 5.16488. Structure annealed in 45 s, f = 3.65813. Structure annealed in 45 s, f = 6.45341. Structure annealed in 52 s, f = 17.0725. Structure annealed in 55 s, f = 7.84625. Structure annealed in 53 s, f = 4.53265. Structure annealed in 43 s, f = 6.25324. Structure annealed in 51 s, f = 11.1244. Structure annealed in 45 s, f = 14.7039. 100 structures finished in 629 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.64 12 0.0180 0.44 5 8.2 0.30 0 0.9079 4.70 2 2.94 15 0.0198 0.49 6 8.3 0.30 0 0.7711 4.76 3 3.05 19 0.0210 0.50 6 8.2 0.29 0 0.7666 4.99 4 3.09 19 0.0233 0.56 3 7.7 0.30 1 0.8663 6.98 5 3.66 16 0.0262 0.67 5 7.8 0.30 4 1.0186 5.92 6 3.75 24 0.0237 0.56 4 10.2 0.30 1 0.9221 6.57 7 3.89 9 0.0143 0.45 8 10.6 0.44 3 1.7056 19.33 8 3.96 15 0.0165 0.41 9 10.0 0.44 1 1.6623 20.61 9 4.04 25 0.0219 0.48 10 10.9 0.35 2 1.0587 6.12 10 4.09 20 0.0222 0.45 7 11.1 0.30 1 1.1351 8.61 11 4.32 21 0.0242 0.61 8 10.5 0.39 1 0.9777 7.22 12 4.37 28 0.0217 0.43 8 12.2 0.33 2 1.2287 6.05 13 4.41 21 0.0211 0.48 9 12.6 0.33 0 0.9143 4.91 14 4.49 17 0.0212 0.49 10 11.3 0.41 2 0.9654 6.31 15 4.53 20 0.0186 0.34 12 12.7 0.36 1 1.0657 6.82 16 4.56 24 0.0191 0.46 8 13.0 0.32 3 1.6336 17.26 17 4.93 25 0.0271 0.70 8 11.6 0.30 4 1.2606 5.91 18 4.99 30 0.0247 0.55 8 13.0 0.43 2 1.2109 6.54 19 5.00 34 0.0268 0.48 7 12.7 0.33 4 1.2931 7.10 20 5.03 24 0.0251 0.47 8 12.5 0.42 2 1.1528 6.29 Ave 4.09 21 0.0218 0.50 7 10.8 0.35 2 1.1259 8.15 +/- 0.70 6 0.0034 0.08 2 1.8 0.05 1 0.2711 4.71 Min 2.64 9 0.0143 0.34 3 7.7 0.29 0 0.7666 4.70 Max 5.03 34 0.0271 0.70 12 13.0 0.44 4 1.7056 20.61 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: 674 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, 1490 upper limits, 1490 assignments. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.2112 20 ******************** swapped 18 HIS HB2 HB3 0.3205 20 ******************** swapped 20 VAL QG1 QG2 1.8553 20 -------------------- as input 21 PHE HB2 HB3 1.4352 20 ******************** swapped 32 ILE HG12 HG13 1.0328 20 ******************** swapped 33 ASN HB2 HB3 0.7154 20 -------------------- as input 40 PRO HG2 HG3 0.2346 20 ******************** swapped 47 LEU HB2 HB3 1.2558 20 -------------------- as input 47 LEU QD1 QD2 16.1818 20 ******************** swapped 48 PRO HG2 HG3 0.5526 20 -------------------- as input 48 PRO HD2 HD3 1.7933 20 -------------------- as input 49 GLY HA2 HA3 0.4246 20 -------------------- as input 50 PHE HB2 HB3 0.7610 20 ******************** swapped 63 ILE HG12 HG13 1.4451 20 ******************** swapped 73 GLY HA2 HA3 0.4160 20 -------------------- as input 76 LEU HB2 HB3 0.7597 20 -------------------- as input 84 LEU HB2 HB3 0.9281 20 ******************** swapped 98 VAL QG1 QG2 7.7013 20 -------------------- as input 102 ILE HG12 HG13 1.3201 20 ******************** swapped 111 MET HB2 HB3 1.0390 20 -------------------- as input 116 TYR HB2 HB3 0.7312 20 -------------------- as input 118 TRP HB2 HB3 0.9568 20 -------------------- as input 22 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1509 chemical shifts. Macro file "finalstereo.cya" written, 22 stereospecific assignments. Number of modified constraints: 1518 Distance constraint file "final.upl" written, 1518 upper limits, 1518 assignments. Distance bounds: -2.99 A: 42 2.8% 3.00-3.99 A: 563 37.1% 4.00-4.99 A: 658 43.3% 5.00-5.99 A: 255 16.8% 6.00- A: 0 0.0% All: 1518 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 22 stereospecific assignments defined. Distance constraint file "final.upl" read, 1518 upper limits, 1518 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 2.17071. Structure annealed in 56 s, f = 2.43165. Structure annealed in 58 s, f = 5.24691. Structure annealed in 56 s, f = 36.2967. Structure annealed in 57 s, f = 14.9321. Structure annealed in 55 s, f = 2.30318. Structure annealed in 54 s, f = 2.50457. Structure annealed in 54 s, f = 50.2386. Structure annealed in 45 s, f = 15.2165. Structure annealed in 47 s, f = 2.08575. Structure annealed in 55 s, f = 3.77832. Structure annealed in 53 s, f = 2.79685. Structure annealed in 54 s, f = 2.42098. Structure annealed in 56 s, f = 16.4551. Structure annealed in 55 s, f = 2.07301. Structure annealed in 56 s, f = 3.17364. Structure annealed in 55 s, f = 2.10578. Structure annealed in 57 s, f = 3.26026. Structure annealed in 50 s, f = 250.937. Structure annealed in 44 s, f = 29.8177. Structure annealed in 54 s, f = 3.65289. Structure annealed in 58 s, f = 35.2637. Structure annealed in 53 s, f = 2.56607. Structure annealed in 54 s, f = 3.39168. Structure annealed in 55 s, f = 1.73305. Structure annealed in 55 s, f = 2.60161. Structure annealed in 57 s, f = 2.04807. Structure annealed in 62 s, f = 296.380. Structure annealed in 54 s, f = 10.8565. Structure annealed in 56 s, f = 13.5388. Structure annealed in 55 s, f = 2.10017. Structure annealed in 55 s, f = 2.01409. Structure annealed in 54 s, f = 2.17571. Structure annealed in 56 s, f = 91.5720. Structure annealed in 55 s, f = 3.11488. Structure annealed in 57 s, f = 40.0943. Structure annealed in 50 s, f = 277.254. Structure annealed in 49 s, f = 235.983. Structure annealed in 54 s, f = 1.52415. Structure annealed in 55 s, f = 2.88159. Structure annealed in 53 s, f = 12.4333. Structure annealed in 55 s, f = 1.89456. Structure annealed in 55 s, f = 3.16963. Structure annealed in 53 s, f = 7.21636. Structure annealed in 56 s, f = 21.1918. Structure annealed in 54 s, f = 19.0434. Structure annealed in 55 s, f = 12.4917. Structure annealed in 55 s, f = 2.77762. Structure annealed in 54 s, f = 2.95001. Structure annealed in 53 s, f = 2.82787. Structure annealed in 57 s, f = 14.2174. Structure annealed in 56 s, f = 1.74274. Structure annealed in 56 s, f = 17.3154. Structure annealed in 47 s, f = 10.4762. Structure annealed in 47 s, f = 3.67126. Structure annealed in 54 s, f = 6.08646. Structure annealed in 55 s, f = 16.6082. Structure annealed in 54 s, f = 1.86414. Structure annealed in 56 s, f = 24.2890. Structure annealed in 52 s, f = 2.09747. Structure annealed in 54 s, f = 2.06582. Structure annealed in 57 s, f = 1.54946. Structure annealed in 56 s, f = 2.20973. Structure annealed in 55 s, f = 17.7782. Structure annealed in 45 s, f = 1.94724. Structure annealed in 44 s, f = 1.83509. Structure annealed in 52 s, f = 3.24564. Structure annealed in 52 s, f = 2.97112. Structure annealed in 56 s, f = 6.02830. Structure annealed in 54 s, f = 2.22984. Structure annealed in 56 s, f = 3.12260. Structure annealed in 57 s, f = 4.15091. Structure annealed in 56 s, f = 15.2503. Structure annealed in 55 s, f = 21.1635. Structure annealed in 55 s, f = 9.22426. Structure annealed in 54 s, f = 2.09456. Structure annealed in 56 s, f = 32.4455. Structure annealed in 57 s, f = 13.0427. Structure annealed in 54 s, f = 20.3688. Structure annealed in 54 s, f = 3.01753. Structure annealed in 56 s, f = 10.6035. Structure annealed in 54 s, f = 1.91780. Structure annealed in 48 s, f = 12.6176. Structure annealed in 46 s, f = 3.53149. Structure annealed in 54 s, f = 2.93910. Structure annealed in 54 s, f = 3.04609. Structure annealed in 54 s, f = 2.26933. Structure annealed in 54 s, f = 1.41440. Structure annealed in 56 s, f = 2.27682. Structure annealed in 55 s, f = 15.8877. Structure annealed in 58 s, f = 22.4224. Structure annealed in 55 s, f = 5.83508. Structure annealed in 55 s, f = 4.59355. Structure annealed in 53 s, f = 2.44980. Structure annealed in 55 s, f = 1.91777. Structure annealed in 58 s, f = 11.4341. Structure annealed in 53 s, f = 324.347. Structure annealed in 54 s, f = 3.12158. Structure annealed in 52 s, f = 2.20618. Structure annealed in 47 s, f = 2.68202. 100 structures finished in 621 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.41 9 0.0113 0.41 2 4.7 0.21 0 0.5835 3.73 2 1.52 13 0.0124 0.42 2 4.8 0.29 0 0.5860 3.61 3 1.55 8 0.0110 0.45 3 5.0 0.27 0 0.5545 3.58 4 1.73 4 0.0055 0.13 4 5.9 0.29 1 1.1365 14.52 5 1.74 7 0.0111 0.44 3 6.0 0.26 0 0.6666 4.93 6 1.84 4 0.0068 0.28 5 6.4 0.28 1 1.0343 12.62 7 1.86 5 0.0076 0.23 5 7.3 0.28 1 0.9201 8.09 8 1.89 11 0.0115 0.35 5 6.3 0.29 0 0.6103 3.97 9 1.92 16 0.0155 0.44 2 4.7 0.22 0 0.6246 3.81 10 1.92 15 0.0145 0.46 1 5.5 0.30 0 0.6532 3.79 11 1.95 10 0.0123 0.41 4 6.7 0.26 0 0.6777 3.94 12 2.01 5 0.0065 0.19 5 7.1 0.30 1 1.1601 13.37 13 2.05 9 0.0120 0.42 2 7.4 0.30 0 0.7156 3.69 14 2.07 10 0.0130 0.60 4 7.0 0.26 0 0.5571 3.63 15 2.07 10 0.0125 0.38 6 6.2 0.28 0 0.5970 4.29 16 2.09 7 0.0121 0.59 6 6.6 0.27 0 0.5272 3.30 17 2.09 5 0.0075 0.30 5 6.2 0.30 1 1.3371 17.30 18 2.10 4 0.0059 0.23 5 6.8 0.30 1 1.2740 16.04 19 2.10 11 0.0113 0.36 4 7.1 0.32 0 0.7430 3.74 20 2.11 13 0.0132 0.36 4 6.3 0.29 0 0.6121 4.11 Ave 1.90 9 0.0107 0.37 4 6.2 0.28 0 0.7785 6.80 +/- 0.21 4 0.0029 0.12 1 0.8 0.03 0 0.2560 4.78 Min 1.41 4 0.0055 0.13 1 4.7 0.21 0 0.5272 3.30 Max 2.11 16 0.0155 0.60 6 7.4 0.32 1 1.3371 17.30 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 ------ --- --- --- --- 1 109 39 5 0 2 114 32 7 0 3 120 30 0 3 (HIS 2, LYS 156, ASP 172) 4 113 31 9 0 5 119 29 4 1 (PHE 127) 6 119 30 4 0 7 101 42 8 2 (GLU 109, VAL 168) 8 123 27 1 2 (TYR 60, GLU 129) 9 114 32 6 1 (ASP 172) 10 112 34 6 1 (ASP 13) 11 118 31 2 2 (PHE 127, LYS 155) 12 116 31 5 1 (LYS 56) 13 121 24 4 4 (ASP 13, GLN 27, LEU 59, ASP 172) 14 108 34 11 0 15 118 29 5 1 (TYR 60) 16 114 34 4 1 (ASP 172) 17 111 35 6 1 (GLU 129) 18 112 34 6 1 (ASP 123) 19 113 36 3 1 (TYR 60) 20 123 25 3 2 (ARG 58, TYR 60) all 75.1% 20.9% 3.2% 0.8% Postscript file "rama.ps" written. Computation time for final structure calculation: 662 s Total computation time: 6219 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 23-Aug-2005 00:43:26