Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 22-Aug-2005 23:16:44 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node4.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, 1516 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 QE HZ GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 PHE 147 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 75.8%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 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 1114 0.006 0.006 0.045 0.014 3 0.030 2 1121 0.000 0.000 0.039 0.005 1 0.030 3 1121 0.007 -3.104 881.052 52.637 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 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 388 3 -881.052 N SER 12 389 3 -881.052 N SER 12 737 1 -0.045 H GLY 49 910 1 0.030 QE PHE 53 1185 3 -10.020 N THR 99 1429 3 -880.796 N SER 12 1430 3 -880.796 N SER 12 1524 3 41.410 N GLY 92 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 10 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1188 0.004 0.004 0.670 0.031 22 0.030 2 1364 -0.003 -0.004 0.259 0.018 7 0.030 3 1364 -0.029 -0.366 961.117 26.310 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 QD PHE 147 6.961 7.631 0.670 2 H MET 151 8.216 8.190 0.053 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 28 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 1079 1 0.670 QD PHE 147 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 2071 1 0.670 QD PHE 147 2087 1 -0.042 H ILE 144 2331 3 0.423 CG2 VAL 71 2416 3 0.334 CB SER 44 2417 3 0.334 CB SER 44 2418 3 0.334 CB SER 44 2419 3 0.334 CB SER 44 2420 3 0.334 CB SER 44 2429 1 -0.053 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 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 55 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 166 0.006 0.004 0.029 0.014 0 0.030 2 164 -0.007 0.005 0.693 0.093 3 0.030 3 164 0.000 0.018 1.512 0.214 7 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 PHE 53 131.523 131.127 0.396 5 QD PHE 147 6.961 7.312 0.693 6 CD1 PHE 147 130.893 132.405 1.512 5 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 108 2 0.693 QD PHE 147 108 3 1.512 CD1 PHE 147 115 2 0.683 QD PHE 147 115 3 1.512 CD1 PHE 147 116 2 0.683 QD PHE 147 116 3 1.512 CD1 PHE 147 207 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 10 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 8 s, f = 5.61713. Structure minimized in 7 s, f = 4.76029. Structure minimized in 8 s, f = 4.12891. Structure minimized in 7 s, f = 6.45351. Structure minimized in 8 s, f = 4.10621. Structure minimized in 8 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 8 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 7 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 9 s, f = 4.68513. Structure minimized in 5 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 7 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 8 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 7 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 6 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 9 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 7 s, f = 2.63823. Structure minimized in 8 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 7 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 8 s, f = 4.49870. 100 structures finished in 87 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, 1516 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. - calibration: peaks select "** list=1" 1736 of 1736 peaks, 1736 of 1736 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1736 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. - calibration: peaks select "** list=2" 2287 of 4023 peaks, 2287 of 4023 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2287 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. - calibration: peaks select "** list=3" 565 of 4588 peaks, 565 of 4588 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 565 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% - calibration: peaks select ** 4588 of 4588 peaks, 4588 of 4588 assignments selected. - noeassign: peaks select none 0 of 4588 peaks, 0 of 4588 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4588 peaks deleted. - noeassign: peaks select "! *, *" 4588 of 4588 peaks, 4588 of 4588 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 2796 upper limits added, 9/23 at lower/upper bound, average 4.00 A. - noeassign: distance unique 163 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 753 of 2633 distance constraints, 2186 of 6288 assignments selected. - noeassign: distance combine sort=individual equal 753 constraints: 1 unchanged, 752 combined, 0 deleted. - noeassign: distance select "*, *" 2633 of 2633 distance constraints, 8471 of 8471 assignments selected. - noeassign: distance multiple 743 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1890 upper limits, 7060 assignments. - noeassign: caltab Distance bounds: -2.99 A: 63 3.3% 3.00-3.99 A: 1198 63.4% 4.00-4.99 A: 592 31.3% 5.00-5.99 A: 36 1.9% 6.00- A: 0 0.0% All: 1890 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, 1890 upper limits, 7060 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 93 s, f = 421.105. Structure annealed in 94 s, f = 412.422. Structure annealed in 96 s, f = 433.843. Structure annealed in 97 s, f = 468.230. Structure annealed in 93 s, f = 599.544. Structure annealed in 92 s, f = 278.429. Structure annealed in 94 s, f = 282.299. Structure annealed in 98 s, f = 532.722. Structure annealed in 97 s, f = 507.547. Structure annealed in 97 s, f = 538.696. Structure annealed in 95 s, f = 567.653. Structure annealed in 92 s, f = 522.590. Structure annealed in 92 s, f = 321.479. Structure annealed in 94 s, f = 406.718. Structure annealed in 97 s, f = 514.184. Structure annealed in 96 s, f = 373.848. Structure annealed in 94 s, f = 329.132. Structure annealed in 95 s, f = 661.459. Structure annealed in 94 s, f = 341.306. Structure annealed in 97 s, f = 440.674. Structure annealed in 97 s, f = 645.553. Structure annealed in 93 s, f = 538.522. Structure annealed in 93 s, f = 399.753. Structure annealed in 93 s, f = 561.559. Structure annealed in 95 s, f = 491.243. Structure annealed in 93 s, f = 299.701. Structure annealed in 96 s, f = 467.212. Structure annealed in 95 s, f = 457.267. Structure annealed in 94 s, f = 341.475. Structure annealed in 97 s, f = 536.878. Structure annealed in 90 s, f = 293.739. Structure annealed in 94 s, f = 391.546. Structure annealed in 91 s, f = 402.063. Structure annealed in 91 s, f = 442.442. Structure annealed in 93 s, f = 461.197. Structure annealed in 97 s, f = 448.561. Structure annealed in 93 s, f = 307.565. Structure annealed in 92 s, f = 251.442. Structure annealed in 99 s, f = 649.438. Structure annealed in 94 s, f = 260.912. Structure annealed in 90 s, f = 445.031. Structure annealed in 89 s, f = 265.315. Structure annealed in 95 s, f = 652.210. Structure annealed in 90 s, f = 233.471. Structure annealed in 94 s, f = 276.777. Structure annealed in 97 s, f = 486.136. Structure annealed in 97 s, f = 431.586. Structure annealed in 93 s, f = 335.289. Structure annealed in 98 s, f = 682.051. Structure annealed in 95 s, f = 392.811. Structure annealed in 96 s, f = 583.149. Structure annealed in 93 s, f = 351.822. Structure annealed in 92 s, f = 477.336. Structure annealed in 90 s, f = 411.346. Structure annealed in 93 s, f = 280.707. Structure annealed in 94 s, f = 529.739. Structure annealed in 96 s, f = 349.557. Structure annealed in 95 s, f = 294.150. Structure annealed in 95 s, f = 380.530. Structure annealed in 93 s, f = 291.906. Structure annealed in 93 s, f = 384.865. Structure annealed in 91 s, f = 445.758. Structure annealed in 95 s, f = 491.101. Structure annealed in 94 s, f = 428.566. Structure annealed in 98 s, f = 514.790. Structure annealed in 92 s, f = 470.394. Structure annealed in 93 s, f = 251.813. Structure annealed in 92 s, f = 307.568. Structure annealed in 95 s, f = 415.376. Structure annealed in 96 s, f = 503.376. Structure annealed in 95 s, f = 500.435. Structure annealed in 92 s, f = 297.232. Structure annealed in 91 s, f = 308.998. Structure annealed in 92 s, f = 352.005. Structure annealed in 98 s, f = 683.983. Structure annealed in 96 s, f = 567.810. Structure annealed in 96 s, f = 676.961. Structure annealed in 95 s, f = 361.362. Structure annealed in 97 s, f = 419.946. Structure annealed in 94 s, f = 330.510. Structure annealed in 97 s, f = 436.330. Structure annealed in 96 s, f = 715.914. Structure annealed in 93 s, f = 385.655. Structure annealed in 93 s, f = 586.086. Structure annealed in 97 s, f = 558.632. Structure annealed in 93 s, f = 266.077. Structure annealed in 97 s, f = 468.128. Structure annealed in 98 s, f = 401.150. Structure annealed in 98 s, f = 473.025. Structure annealed in 97 s, f = 296.100. Structure annealed in 100 s, f = 462.533. Structure annealed in 99 s, f = 484.999. Structure annealed in 90 s, f = 316.835. Structure annealed in 90 s, f = 290.889. Structure annealed in 92 s, f = 306.024. Structure annealed in 92 s, f = 245.791. Structure annealed in 97 s, f = 366.096. Structure annealed in 96 s, f = 555.210. Structure annealed in 95 s, f = 374.463. Structure annealed in 95 s, f = 390.917. 100 structures finished in 969 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 233.47 5 0.1042 2.23 195 123.8 0.64 7811.1351 54.35 2 245.79 8 0.1114 3.30 186 113.1 0.60 8410.5493 42.78 3 251.44 7 0.1107 3.43 187 123.7 0.73 7711.0385 48.72 4 251.81 11 0.1094 2.90 175 112.5 0.67 8012.6719 59.56 5 260.91 13 0.1069 2.94 231 137.4 0.83 8712.3980 59.80 6 265.31 11 0.1139 2.92 191 122.2 0.62 8111.6213 55.02 7 266.08 14 0.1121 2.72 225 129.5 0.81 9412.0471 53.74 8 276.78 15 0.1170 2.94 214 134.3 0.80 8910.5700 43.19 9 278.43 12 0.1087 3.01 215 134.4 0.71 9014.6662 56.34 10 280.71 9 0.1133 3.11 172 118.4 0.71 7414.3425 80.54 11 282.30 10 0.1152 3.62 225 136.1 0.64 9012.8243 47.10 12 290.89 13 0.1168 2.79 221 131.9 0.75 8512.9173 48.71 13 291.91 16 0.1184 3.49 200 127.7 0.92 8712.7781 48.77 14 293.74 11 0.1144 3.13 243 143.5 0.73 8913.9976 53.15 15 294.15 11 0.1100 3.05 240 147.6 0.69 9514.7978 68.52 16 296.10 19 0.1162 2.56 229 139.5 0.78 8613.6079 83.73 17 297.23 15 0.1204 3.33 217 129.2 0.92 7912.1413 52.26 18 299.70 14 0.1164 3.56 205 134.0 0.70 9014.7931 61.34 19 306.02 19 0.1123 2.51 249 143.0 0.76 9415.7531 89.49 20 307.57 12 0.1184 3.44 249 148.1 0.59 8514.0078 92.71 Ave 278.52 12 0.1133 3.05 213 131.5 0.73 8612.9329 59.99 +/- 20.89 4 0.0041 0.36 23 10.1 0.09 6 1.4872 14.73 Min 233.47 5 0.1042 2.23 172 112.5 0.59 7410.5493 42.78 Max 307.57 19 0.1204 3.62 249 148.1 0.92 9515.7531 92.71 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: 1017 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, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. 2287 of 4023 peaks, 2287 of 4023 assignments selected. Volume of 2287 peaks set. Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. 565 of 4588 peaks, 565 of 4588 assignments selected. Volume of 565 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% 4588 of 4588 peaks, 4588 of 4588 assignments selected. 0 of 4588 peaks, 0 of 4588 assignments selected. Assignment of 4588 peaks deleted. 4588 of 4588 peaks, 4588 of 4588 assignments selected. Distance constraint file "cycle1.upl" read, 1890 upper limits, 7060 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2781 upper limits added, 10/21 at lower/upper bound, average 3.98 A. 500 duplicate distance constraints deleted. 661 of 2281 distance constraints, 804 of 2894 assignments selected. 661 constraints: 1 unchanged, 660 combined, 0 deleted. 2281 of 2281 distance constraints, 3696 of 3696 assignments selected. 619 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1662 upper limits, 2908 assignments. Distance bounds: -2.99 A: 71 4.3% 3.00-3.99 A: 1095 65.9% 4.00-4.99 A: 464 27.9% 5.00-5.99 A: 31 1.9% 6.00- A: 0 0.0% All: 1662 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, 1662 upper limits, 2908 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 79.5442. Structure annealed in 63 s, f = 73.3574. Structure annealed in 65 s, f = 78.1737. Structure annealed in 64 s, f = 60.9167. Structure annealed in 62 s, f = 174.676. Structure annealed in 63 s, f = 80.5722. Structure annealed in 65 s, f = 79.0703. Structure annealed in 65 s, f = 73.7739. Structure annealed in 66 s, f = 183.269. Structure annealed in 64 s, f = 60.2395. Structure annealed in 61 s, f = 70.8680. Structure annealed in 60 s, f = 70.2643. Structure annealed in 62 s, f = 61.7415. Structure annealed in 63 s, f = 69.7584. Structure annealed in 66 s, f = 158.641. Structure annealed in 65 s, f = 73.6316. Structure annealed in 65 s, f = 228.664. Structure annealed in 65 s, f = 72.5926. Structure annealed in 62 s, f = 67.4725. Structure annealed in 67 s, f = 175.324. Structure annealed in 60 s, f = 67.7133. Structure annealed in 62 s, f = 81.1634. Structure annealed in 61 s, f = 65.0168. Structure annealed in 65 s, f = 137.479. Structure annealed in 64 s, f = 64.9520. Structure annealed in 64 s, f = 83.0190. Structure annealed in 65 s, f = 69.4456. Structure annealed in 65 s, f = 89.7003. Structure annealed in 63 s, f = 61.4047. Structure annealed in 66 s, f = 219.045. Structure annealed in 64 s, f = 142.829. Structure annealed in 60 s, f = 98.4108. Structure annealed in 63 s, f = 100.957. Structure annealed in 64 s, f = 83.3534. Structure annealed in 63 s, f = 71.5094. Structure annealed in 63 s, f = 70.4647. Structure annealed in 65 s, f = 95.6361. Structure annealed in 65 s, f = 97.4481. Structure annealed in 67 s, f = 138.228. Structure annealed in 65 s, f = 68.3873. Structure annealed in 65 s, f = 202.834. Structure annealed in 64 s, f = 63.4032. Structure annealed in 64 s, f = 64.6267. Structure annealed in 62 s, f = 121.502. Structure annealed in 64 s, f = 75.8226. Structure annealed in 64 s, f = 82.7207. Structure annealed in 64 s, f = 87.7960. Structure annealed in 66 s, f = 153.766. Structure annealed in 66 s, f = 81.1509. Structure annealed in 67 s, f = 164.485. Structure annealed in 67 s, f = 123.965. Structure annealed in 62 s, f = 144.171. Structure annealed in 68 s, f = 221.352. Structure annealed in 62 s, f = 72.9752. Structure annealed in 65 s, f = 202.864. Structure annealed in 67 s, f = 193.685. Structure annealed in 67 s, f = 198.386. Structure annealed in 66 s, f = 63.6866. Structure annealed in 64 s, f = 94.1944. Structure annealed in 66 s, f = 126.165. Structure annealed in 62 s, f = 76.9290. Structure annealed in 71 s, f = 67.0697. Structure annealed in 61 s, f = 60.6812. Structure annealed in 74 s, f = 203.573. Structure annealed in 66 s, f = 181.202. Structure annealed in 66 s, f = 192.376. Structure annealed in 62 s, f = 62.6638. Structure annealed in 64 s, f = 70.1934. Structure annealed in 68 s, f = 138.329. Structure annealed in 67 s, f = 168.119. Structure annealed in 62 s, f = 59.0270. Structure annealed in 63 s, f = 75.0650. Structure annealed in 77 s, f = 176.189. Structure annealed in 66 s, f = 197.552. Structure annealed in 62 s, f = 76.7564. Structure annealed in 65 s, f = 93.6855. Structure annealed in 77 s, f = 156.297. Structure annealed in 67 s, f = 155.523. Structure annealed in 66 s, f = 186.761. Structure annealed in 64 s, f = 75.7310. Structure annealed in 63 s, f = 72.2035. Structure annealed in 61 s, f = 68.5672. Structure annealed in 64 s, f = 66.9131. Structure annealed in 65 s, f = 74.9623. Structure annealed in 64 s, f = 77.6588. Structure annealed in 65 s, f = 97.0485. Structure annealed in 74 s, f = 66.0827. Structure annealed in 63 s, f = 61.2967. Structure annealed in 65 s, f = 75.8591. Structure annealed in 77 s, f = 126.483. Structure annealed in 62 s, f = 79.9476. Structure annealed in 62 s, f = 84.3545. Structure annealed in 63 s, f = 68.7248. Structure annealed in 64 s, f = 133.695. Structure annealed in 64 s, f = 95.2142. Structure annealed in 64 s, f = 62.2485. Structure annealed in 62 s, f = 122.886. Structure annealed in 62 s, f = 68.4337. Structure annealed in 73 s, f = 69.4778. Structure annealed in 71 s, f = 59.8313. 100 structures finished in 688 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 59.03 4 0.0835 1.78 49 42.9 0.37 28 3.7911 20.03 2 59.83 7 0.0881 2.04 29 36.3 0.32 28 3.6793 15.64 3 60.24 7 0.0856 2.08 43 41.1 0.53 31 3.7367 18.32 4 60.68 5 0.0848 1.74 46 45.2 0.51 31 3.7401 16.50 5 60.92 9 0.0863 1.72 39 41.5 0.41 26 3.8830 16.26 6 61.30 6 0.0859 1.77 41 42.7 0.45 29 3.9130 22.22 7 61.40 8 0.0867 2.01 35 42.9 0.38 31 4.0518 20.98 8 61.74 8 0.0873 1.99 44 41.7 0.45 24 3.5641 14.61 9 62.25 6 0.0876 1.74 43 42.4 0.44 26 3.6194 16.85 10 62.66 9 0.0850 1.86 48 44.4 0.50 29 4.5623 27.44 11 63.40 8 0.0887 1.93 39 44.0 0.55 30 3.5491 15.02 12 63.69 8 0.0884 2.01 45 43.7 0.37 27 3.6687 18.83 13 64.63 5 0.0885 1.96 41 45.3 0.41 36 3.7928 14.55 14 64.95 7 0.0885 1.86 44 44.8 0.41 33 3.9920 15.24 15 65.02 8 0.0887 1.94 36 46.2 0.37 38 4.0870 16.39 16 66.08 7 0.0894 2.03 51 46.7 0.43 32 3.8867 13.86 17 66.91 12 0.0912 2.04 47 43.3 0.51 28 3.5189 16.66 18 67.07 6 0.0881 1.63 62 49.1 0.46 31 4.1475 16.17 19 67.47 8 0.0895 1.95 52 46.7 0.51 35 4.0704 16.21 20 67.71 9 0.0910 1.90 51 45.6 0.43 28 3.8061 14.89 Ave 63.35 7 0.0876 1.90 44 43.8 0.44 30 3.8530 17.33 +/- 2.68 2 0.0020 0.13 7 2.6 0.06 3 0.2448 3.18 Min 59.03 4 0.0835 1.63 29 36.3 0.32 24 3.5189 13.86 Max 67.71 12 0.0912 2.08 62 49.1 0.55 38 4.5623 27.44 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: 738 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, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. 2287 of 4023 peaks, 2287 of 4023 assignments selected. Volume of 2287 peaks set. Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. 565 of 4588 peaks, 565 of 4588 assignments selected. Volume of 565 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% 4588 of 4588 peaks, 4588 of 4588 assignments selected. 0 of 4588 peaks, 0 of 4588 assignments selected. Assignment of 4588 peaks deleted. 4588 of 4588 peaks, 4588 of 4588 assignments selected. Distance constraint file "cycle2.upl" read, 1662 upper limits, 2908 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2696 upper limits added, 10/19 at lower/upper bound, average 3.97 A. 545 duplicate distance constraints deleted. 603 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1548 upper limits, 1816 assignments. Distance bounds: -2.99 A: 54 3.5% 3.00-3.99 A: 757 48.9% 4.00-4.99 A: 654 42.2% 5.00-5.99 A: 81 5.2% 6.00- A: 0 0.0% All: 1548 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, 1548 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 57 s, f = 73.8681. Structure annealed in 59 s, f = 157.989. Structure annealed in 58 s, f = 76.3627. Structure annealed in 59 s, f = 108.640. Structure annealed in 59 s, f = 73.3622. Structure annealed in 56 s, f = 86.9942. Structure annealed in 61 s, f = 79.6651. Structure annealed in 63 s, f = 291.148. Structure annealed in 66 s, f = 698.841. Structure annealed in 63 s, f = 201.432. Structure annealed in 59 s, f = 125.654. Structure annealed in 58 s, f = 106.130. Structure annealed in 59 s, f = 84.4345. Structure annealed in 59 s, f = 74.8677. Structure annealed in 56 s, f = 78.8005. Structure annealed in 58 s, f = 71.8480. Structure annealed in 60 s, f = 89.9163. Structure annealed in 65 s, f = 512.433. Structure annealed in 65 s, f = 534.772. Structure annealed in 58 s, f = 74.6679. Structure annealed in 57 s, f = 120.494. Structure annealed in 57 s, f = 67.6750. Structure annealed in 58 s, f = 74.9766. Structure annealed in 59 s, f = 117.334. Structure annealed in 59 s, f = 65.6169. Structure annealed in 65 s, f = 543.026. Structure annealed in 58 s, f = 76.5349. Structure annealed in 61 s, f = 80.6734. Structure annealed in 60 s, f = 100.158. Structure annealed in 65 s, f = 701.481. Structure annealed in 57 s, f = 87.2864. Structure annealed in 60 s, f = 93.8445. Structure annealed in 58 s, f = 87.6306. Structure annealed in 66 s, f = 722.468. Structure annealed in 57 s, f = 106.660. Structure annealed in 60 s, f = 103.408. Structure annealed in 58 s, f = 96.3105. Structure annealed in 60 s, f = 74.3753. Structure annealed in 60 s, f = 100.415. Structure annealed in 61 s, f = 138.174. Structure annealed in 57 s, f = 72.5802. Structure annealed in 57 s, f = 127.509. Structure annealed in 63 s, f = 97.5090. Structure annealed in 60 s, f = 166.525. Structure annealed in 59 s, f = 118.613. Structure annealed in 60 s, f = 150.910. Structure annealed in 65 s, f = 129.178. Structure annealed in 60 s, f = 74.5957. Structure annealed in 65 s, f = 569.865. Structure annealed in 60 s, f = 92.3335. Structure annealed in 58 s, f = 92.4240. Structure annealed in 58 s, f = 80.5282. Structure annealed in 60 s, f = 145.966. Structure annealed in 69 s, f = 79.3807. Structure annealed in 60 s, f = 107.403. Structure annealed in 57 s, f = 71.0183. Structure annealed in 59 s, f = 80.1876. Structure annealed in 67 s, f = 108.882. Structure annealed in 61 s, f = 115.351. Structure annealed in 59 s, f = 70.2046. Structure annealed in 59 s, f = 76.9108. Structure annealed in 58 s, f = 73.0905. Structure annealed in 60 s, f = 70.2519. Structure annealed in 60 s, f = 110.853. Structure annealed in 60 s, f = 80.4033. Structure annealed in 69 s, f = 86.8986. Structure annealed in 65 s, f = 594.337. Structure annealed in 72 s, f = 135.132. Structure annealed in 59 s, f = 76.0521. Structure annealed in 59 s, f = 115.864. Structure annealed in 57 s, f = 77.2294. Structure annealed in 57 s, f = 104.009. Structure annealed in 59 s, f = 97.6678. Structure annealed in 60 s, f = 165.317. Structure annealed in 60 s, f = 115.326. Structure annealed in 62 s, f = 338.802. Structure annealed in 77 s, f = 526.360. Structure annealed in 58 s, f = 77.4008. Structure annealed in 60 s, f = 89.9103. Structure annealed in 69 s, f = 74.8742. Structure annealed in 57 s, f = 81.8287. Structure annealed in 58 s, f = 80.4588. Structure annealed in 59 s, f = 76.4359. Structure annealed in 58 s, f = 104.786. Structure annealed in 63 s, f = 524.354. Structure annealed in 59 s, f = 110.997. Structure annealed in 60 s, f = 80.0074. Structure annealed in 58 s, f = 78.9083. Structure annealed in 77 s, f = 501.003. Structure annealed in 68 s, f = 77.1280. Structure annealed in 62 s, f = 543.650. Structure annealed in 57 s, f = 81.6559. Structure annealed in 57 s, f = 90.4508. Structure annealed in 60 s, f = 86.9274. Structure annealed in 56 s, f = 67.1161. Structure annealed in 59 s, f = 88.9741. Structure annealed in 58 s, f = 75.1676. Structure annealed in 59 s, f = 106.633. Structure annealed in 58 s, f = 180.302. Structure annealed in 59 s, f = 154.281. 100 structures finished in 644 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 65.62 33 0.1139 1.06 59 53.4 0.42 36 3.9578 16.83 2 67.12 38 0.1152 1.02 60 49.8 0.52 32 4.2967 16.09 3 67.68 33 0.1152 0.96 61 52.6 0.39 35 4.3330 28.20 4 70.20 42 0.1193 0.99 62 54.0 0.38 27 3.7666 17.63 5 70.25 34 0.1181 1.08 59 55.5 0.50 39 4.1902 17.08 6 71.02 43 0.1174 1.17 68 54.2 0.56 37 4.1393 15.75 7 71.85 43 0.1205 1.81 66 55.9 0.48 32 3.6340 14.06 8 72.58 38 0.1204 1.89 59 56.2 0.46 32 3.9712 18.67 9 73.09 35 0.1193 1.09 71 55.8 0.55 29 4.3348 20.46 10 73.36 38 0.1197 1.26 78 57.1 0.46 33 4.1059 18.98 11 73.87 36 0.1216 1.94 72 54.0 0.49 35 4.0349 17.71 12 74.38 46 0.1203 1.25 73 58.0 0.56 32 3.9831 15.51 13 74.60 50 0.1248 1.26 58 51.3 0.41 32 3.6825 13.65 14 74.67 38 0.1205 1.92 76 60.2 0.46 35 4.1239 16.82 15 74.87 35 0.1192 1.87 82 57.9 0.51 34 4.3720 20.04 16 74.87 44 0.1232 1.04 60 57.7 0.37 36 4.1310 19.69 17 74.98 41 0.1225 1.31 68 57.2 0.70 28 3.5866 14.82 18 75.17 36 0.1195 1.12 74 60.3 0.50 38 4.4785 19.47 19 76.05 41 0.1206 1.97 78 58.3 0.48 34 4.4141 22.46 20 76.36 32 0.1216 1.82 79 58.3 0.49 34 4.0844 19.07 Ave 72.63 39 0.1196 1.39 68 55.9 0.48 34 4.0810 18.15 +/- 3.00 5 0.0026 0.38 8 2.7 0.07 3 0.2539 3.20 Min 65.62 32 0.1139 0.96 58 49.8 0.37 27 3.5866 13.65 Max 76.36 50 0.1248 1.97 82 60.3 0.70 39 4.4785 28.20 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: 689 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, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. 2287 of 4023 peaks, 2287 of 4023 assignments selected. Volume of 2287 peaks set. Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. 565 of 4588 peaks, 565 of 4588 assignments selected. Volume of 565 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% 4588 of 4588 peaks, 4588 of 4588 assignments selected. 0 of 4588 peaks, 0 of 4588 assignments selected. Assignment of 4588 peaks deleted. 4588 of 4588 peaks, 4588 of 4588 assignments selected. Distance constraint file "cycle3.upl" read, 1548 upper limits, 1816 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2714 upper limits added, 8/62 at lower/upper bound, average 4.09 A. 562 duplicate distance constraints deleted. 599 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1553 upper limits, 1809 assignments. Distance bounds: -2.99 A: 41 2.6% 3.00-3.99 A: 609 39.2% 4.00-4.99 A: 717 46.2% 5.00-5.99 A: 186 12.0% 6.00- A: 0 0.0% All: 1553 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, 1553 upper limits, 1809 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 = 428.000. Structure annealed in 54 s, f = 12.6804. Structure annealed in 54 s, f = 13.1184. Structure annealed in 56 s, f = 13.9872. Structure annealed in 54 s, f = 14.0439. Structure annealed in 55 s, f = 73.4560. Structure annealed in 58 s, f = 38.4926. Structure annealed in 57 s, f = 11.2976. Structure annealed in 57 s, f = 36.5773. Structure annealed in 55 s, f = 77.2197. Structure annealed in 56 s, f = 14.6689. Structure annealed in 60 s, f = 373.789. Structure annealed in 56 s, f = 73.6321. Structure annealed in 56 s, f = 14.0135. Structure annealed in 56 s, f = 57.7511. Structure annealed in 56 s, f = 8.93157. Structure annealed in 57 s, f = 20.7552. Structure annealed in 57 s, f = 20.4362. Structure annealed in 58 s, f = 16.6739. Structure annealed in 54 s, f = 30.0938. Structure annealed in 54 s, f = 15.4458. Structure annealed in 57 s, f = 14.1748. Structure annealed in 56 s, f = 14.1108. Structure annealed in 57 s, f = 14.1092. Structure annealed in 54 s, f = 19.8272. Structure annealed in 58 s, f = 43.5630. Structure annealed in 54 s, f = 22.8281. Structure annealed in 55 s, f = 18.7713. Structure annealed in 60 s, f = 79.9339. Structure annealed in 58 s, f = 19.6287. Structure annealed in 59 s, f = 121.754. Structure annealed in 61 s, f = 457.630. Structure annealed in 54 s, f = 11.1447. Structure annealed in 55 s, f = 16.8650. Structure annealed in 56 s, f = 76.4579. Structure annealed in 57 s, f = 12.7718. Structure annealed in 61 s, f = 418.611. Structure annealed in 55 s, f = 15.9826. Structure annealed in 57 s, f = 15.5668. Structure annealed in 57 s, f = 23.6719. Structure annealed in 56 s, f = 45.6869. Structure annealed in 57 s, f = 28.4850. Structure annealed in 54 s, f = 15.7237. Structure annealed in 57 s, f = 65.6512. Structure annealed in 57 s, f = 12.5214. Structure annealed in 57 s, f = 17.8323. Structure annealed in 62 s, f = 450.207. Structure annealed in 55 s, f = 11.8648. Structure annealed in 58 s, f = 64.2810. Structure annealed in 58 s, f = 28.2750. Structure annealed in 56 s, f = 17.3592. Structure annealed in 56 s, f = 29.0288. Structure annealed in 58 s, f = 47.7087. Structure annealed in 59 s, f = 390.104. Structure annealed in 55 s, f = 13.8311. Structure annealed in 56 s, f = 44.9252. Structure annealed in 58 s, f = 19.2557. Structure annealed in 57 s, f = 25.8848. Structure annealed in 57 s, f = 13.7432. Structure annealed in 57 s, f = 49.5798. Structure annealed in 59 s, f = 28.1027. Structure annealed in 56 s, f = 37.7912. Structure annealed in 67 s, f = 416.308. Structure annealed in 62 s, f = 460.368. Structure annealed in 57 s, f = 39.5353. Structure annealed in 57 s, f = 17.0200. Structure annealed in 57 s, f = 25.0237. Structure annealed in 57 s, f = 25.3091. Structure annealed in 59 s, f = 18.2103. Structure annealed in 58 s, f = 81.0322. Structure annealed in 56 s, f = 38.7277. Structure annealed in 63 s, f = 15.5614. Structure annealed in 58 s, f = 432.375. Structure annealed in 56 s, f = 11.6895. Structure annealed in 60 s, f = 369.628. Structure annealed in 56 s, f = 32.1400. Structure annealed in 65 s, f = 23.8023. Structure annealed in 57 s, f = 13.9736. Structure annealed in 61 s, f = 167.493. Structure annealed in 54 s, f = 9.95590. Structure annealed in 55 s, f = 21.2781. Structure annealed in 65 s, f = 13.1045. Structure annealed in 58 s, f = 66.2988. Structure annealed in 55 s, f = 13.0077. Structure annealed in 56 s, f = 10.6503. Structure annealed in 57 s, f = 25.2450. Structure annealed in 55 s, f = 14.5165. Structure annealed in 57 s, f = 30.5503. Structure annealed in 56 s, f = 30.9460. Structure annealed in 70 s, f = 51.6647. Structure annealed in 55 s, f = 29.4625. Structure annealed in 53 s, f = 21.7005. Structure annealed in 60 s, f = 167.429. Structure annealed in 57 s, f = 69.9420. Structure annealed in 63 s, f = 435.238. Structure annealed in 60 s, f = 215.418. Structure annealed in 59 s, f = 32.2199. Structure annealed in 68 s, f = 33.6633. Structure annealed in 59 s, f = 78.9836. Structure annealed in 71 s, f = 170.496. 100 structures finished in 617 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.93 9 0.0316 0.81 11 20.4 0.34 8 1.8993 10.02 2 9.96 12 0.0345 0.81 15 21.7 0.32 7 1.9606 11.05 3 10.65 7 0.0300 0.57 18 24.6 0.33 11 2.3383 11.10 4 11.14 10 0.0311 0.69 18 24.8 0.36 15 2.4439 13.64 5 11.30 10 0.0339 0.81 20 24.6 0.41 7 2.0607 12.96 6 11.69 15 0.0363 0.57 17 25.7 0.37 6 1.7824 8.40 7 11.86 13 0.0371 0.81 17 24.3 0.38 5 2.1469 14.74 8 12.52 13 0.0410 1.11 15 22.9 0.37 7 2.0124 12.25 9 12.68 14 0.0377 0.82 20 25.7 0.33 9 2.2701 13.23 10 12.77 14 0.0393 0.81 20 27.0 0.31 8 1.7504 7.99 11 13.01 10 0.0367 0.83 21 25.6 0.36 13 2.4460 11.88 12 13.10 12 0.0396 0.82 18 24.4 0.45 9 2.1354 14.23 13 13.12 10 0.0342 0.54 24 26.6 0.33 15 2.6231 11.78 14 13.74 11 0.0394 1.16 25 25.8 0.46 12 2.2229 9.15 15 13.83 18 0.0430 1.28 19 24.6 0.35 10 2.1697 10.20 16 13.97 17 0.0440 1.17 25 22.5 0.35 8 2.0257 11.91 17 13.99 16 0.0435 0.82 20 26.2 0.33 6 1.8979 11.53 18 14.01 13 0.0374 0.58 23 28.5 0.34 19 2.7293 14.04 19 14.04 12 0.0385 0.82 23 27.4 0.41 9 2.3970 13.58 20 14.11 13 0.0422 1.24 25 25.8 0.36 13 2.0264 8.39 Ave 12.52 12 0.0376 0.85 20 25.0 0.36 10 2.1669 11.60 +/- 1.47 3 0.0040 0.22 4 1.9 0.04 4 0.2607 2.01 Min 8.93 7 0.0300 0.54 11 20.4 0.31 5 1.7504 7.99 Max 14.11 18 0.0440 1.28 25 28.5 0.46 19 2.7293 14.74 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: 662 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, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. 2287 of 4023 peaks, 2287 of 4023 assignments selected. Volume of 2287 peaks set. Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. 565 of 4588 peaks, 565 of 4588 assignments selected. Volume of 565 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% 4588 of 4588 peaks, 4588 of 4588 assignments selected. 0 of 4588 peaks, 0 of 4588 assignments selected. Assignment of 4588 peaks deleted. 4588 of 4588 peaks, 4588 of 4588 assignments selected. Distance constraint file "cycle4.upl" read, 1553 upper limits, 1809 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2689 upper limits added, 6/82 at lower/upper bound, average 4.11 A. 591 duplicate distance constraints deleted. 586 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1512 upper limits, 1691 assignments. Distance bounds: -2.99 A: 43 2.8% 3.00-3.99 A: 579 38.3% 4.00-4.99 A: 664 43.9% 5.00-5.99 A: 226 14.9% 6.00- A: 0 0.0% All: 1512 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, 1512 upper limits, 1691 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 = 7.62855. Structure annealed in 54 s, f = 7.61256. Structure annealed in 55 s, f = 30.6892. Structure annealed in 62 s, f = 378.839. Structure annealed in 54 s, f = 11.8363. Structure annealed in 53 s, f = 10.3813. Structure annealed in 58 s, f = 138.299. Structure annealed in 56 s, f = 6.10872. Structure annealed in 59 s, f = 105.418. Structure annealed in 56 s, f = 10.3787. Structure annealed in 55 s, f = 7.56742. Structure annealed in 54 s, f = 9.89209. Structure annealed in 53 s, f = 7.28515. Structure annealed in 54 s, f = 10.8066. Structure annealed in 59 s, f = 379.730. Structure annealed in 55 s, f = 7.91511. Structure annealed in 56 s, f = 12.3518. Structure annealed in 54 s, f = 7.76870. Structure annealed in 55 s, f = 8.71584. Structure annealed in 56 s, f = 32.5552. Structure annealed in 53 s, f = 8.36652. Structure annealed in 53 s, f = 8.95614. Structure annealed in 55 s, f = 12.3465. Structure annealed in 61 s, f = 388.426. Structure annealed in 61 s, f = 433.668. Structure annealed in 57 s, f = 64.0407. Structure annealed in 58 s, f = 9.84303. Structure annealed in 60 s, f = 218.548. Structure annealed in 52 s, f = 7.49522. Structure annealed in 56 s, f = 22.5954. Structure annealed in 55 s, f = 26.6620. Structure annealed in 53 s, f = 5.60132. Structure annealed in 62 s, f = 371.420. Structure annealed in 55 s, f = 11.8678. Structure annealed in 56 s, f = 22.5687. Structure annealed in 58 s, f = 12.3236. Structure annealed in 53 s, f = 3.43716. Structure annealed in 56 s, f = 33.5584. Structure annealed in 57 s, f = 76.4910. Structure annealed in 55 s, f = 6.52348. Structure annealed in 58 s, f = 129.959. Structure annealed in 53 s, f = 5.37857. Structure annealed in 63 s, f = 403.566. Structure annealed in 58 s, f = 73.4783. Structure annealed in 64 s, f = 117.002. Structure annealed in 56 s, f = 6.59324. Structure annealed in 62 s, f = 30.4567. Structure annealed in 54 s, f = 7.87419. Structure annealed in 54 s, f = 9.14272. Structure annealed in 56 s, f = 10.7512. Structure annealed in 55 s, f = 16.4809. Structure annealed in 53 s, f = 4.18303. Structure annealed in 56 s, f = 6.89958. Structure annealed in 55 s, f = 4.72753. Structure annealed in 54 s, f = 4.72127. Structure annealed in 59 s, f = 187.216. Structure annealed in 55 s, f = 7.71092. Structure annealed in 55 s, f = 5.97574. Structure annealed in 63 s, f = 5.59034. Structure annealed in 64 s, f = 15.6440. Structure annealed in 55 s, f = 11.0841. Structure annealed in 52 s, f = 7.77526. Structure annealed in 55 s, f = 7.61863. Structure annealed in 54 s, f = 13.4836. Structure annealed in 54 s, f = 8.06027. Structure annealed in 53 s, f = 5.12388. Structure annealed in 61 s, f = 443.504. Structure annealed in 56 s, f = 30.0217. Structure annealed in 65 s, f = 10.1195. Structure annealed in 67 s, f = 13.6223. Structure annealed in 54 s, f = 6.31980. Structure annealed in 54 s, f = 7.29756. Structure annealed in 55 s, f = 29.7601. Structure annealed in 56 s, f = 20.6414. Structure annealed in 56 s, f = 13.7711. Structure annealed in 56 s, f = 7.27252. Structure annealed in 57 s, f = 40.7479. Structure annealed in 56 s, f = 54.8827. Structure annealed in 74 s, f = 581.916. Structure annealed in 68 s, f = 10.1112. Structure annealed in 52 s, f = 4.81970. Structure annealed in 54 s, f = 6.76928. Structure annealed in 58 s, f = 35.7580. Structure annealed in 55 s, f = 28.6008. Structure annealed in 56 s, f = 5.16649. Structure annealed in 56 s, f = 9.49502. Structure annealed in 56 s, f = 33.1459. Structure annealed in 62 s, f = 389.769. Structure annealed in 53 s, f = 8.07258. Structure annealed in 52 s, f = 4.19460. Structure annealed in 74 s, f = 354.425. Structure annealed in 67 s, f = 9.43242. Structure annealed in 57 s, f = 10.0300. Structure annealed in 54 s, f = 10.4209. Structure annealed in 56 s, f = 7.63364. Structure annealed in 55 s, f = 5.27262. Structure annealed in 54 s, f = 9.22945. Structure annealed in 54 s, f = 9.13427. Structure annealed in 53 s, f = 8.98431. Structure annealed in 53 s, f = 11.5106. 100 structures finished in 599 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.44 17 0.0135 0.25 7 12.3 0.30 2 1.2884 7.21 2 4.18 17 0.0178 0.45 10 11.9 0.33 5 1.4347 8.12 3 4.19 23 0.0197 0.52 9 12.2 0.30 0 1.0137 4.93 4 4.72 28 0.0205 0.61 8 13.5 0.33 3 1.1565 7.73 5 4.73 24 0.0190 0.33 14 13.6 0.33 0 0.9077 4.32 6 4.82 31 0.0199 0.43 11 14.2 0.30 3 1.3538 9.66 7 5.12 27 0.0220 0.57 11 12.6 0.32 3 1.4810 11.16 8 5.17 18 0.0174 0.44 15 14.0 0.41 1 1.1137 6.92 9 5.27 28 0.0196 0.46 10 15.1 0.33 2 1.4042 5.68 10 5.38 19 0.0174 0.40 18 15.0 0.41 2 1.1610 6.69 11 5.59 26 0.0228 0.55 12 14.8 0.31 3 1.3127 7.54 12 5.60 34 0.0231 0.45 11 14.5 0.31 5 1.4271 7.68 13 5.98 25 0.0232 0.73 15 14.8 0.30 5 1.5151 9.36 14 6.11 24 0.0209 0.40 14 16.2 0.40 5 1.5217 9.24 15 6.32 33 0.0270 0.75 10 15.5 0.31 5 1.6199 10.62 16 6.52 40 0.0262 0.58 11 16.6 0.30 6 1.5478 7.68 17 6.59 33 0.0263 0.72 13 16.0 0.33 4 1.4351 8.32 18 6.77 26 0.0205 0.38 14 16.2 0.33 7 2.2151 13.15 19 6.90 42 0.0258 0.53 15 16.9 0.46 3 1.4270 8.87 20 7.27 34 0.0231 0.43 13 16.6 0.33 5 2.4423 22.38 Ave 5.53 27 0.0213 0.50 12 14.6 0.34 3 1.4389 8.86 +/- 1.00 7 0.0034 0.13 3 1.5 0.04 2 0.3494 3.71 Min 3.44 17 0.0135 0.25 7 11.9 0.30 0 0.9077 4.32 Max 7.27 42 0.0270 0.75 18 16.9 0.46 7 2.4423 22.38 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: 643 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, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. 2287 of 4023 peaks, 2287 of 4023 assignments selected. Volume of 2287 peaks set. Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. 565 of 4588 peaks, 565 of 4588 assignments selected. Volume of 565 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% 4588 of 4588 peaks, 4588 of 4588 assignments selected. 0 of 4588 peaks, 0 of 4588 assignments selected. Assignment of 4588 peaks deleted. 4588 of 4588 peaks, 4588 of 4588 assignments selected. Distance constraint file "cycle5.upl" read, 1512 upper limits, 1691 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2669 upper limits added, 6/89 at lower/upper bound, average 4.11 A. 605 duplicate distance constraints deleted. 582 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1482 upper limits, 1617 assignments. Distance bounds: -2.99 A: 40 2.7% 3.00-3.99 A: 566 38.2% 4.00-4.99 A: 643 43.4% 5.00-5.99 A: 233 15.7% 6.00- A: 0 0.0% All: 1482 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, 1482 upper limits, 1617 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 = 5.18306. Structure annealed in 52 s, f = 5.07368. Structure annealed in 52 s, f = 4.45951. Structure annealed in 59 s, f = 85.5917. Structure annealed in 56 s, f = 57.6227. Structure annealed in 54 s, f = 7.24889. Structure annealed in 55 s, f = 5.01309. Structure annealed in 53 s, f = 6.05040. Structure annealed in 55 s, f = 12.8196. Structure annealed in 56 s, f = 10.8778. Structure annealed in 60 s, f = 389.675. Structure annealed in 56 s, f = 6.77545. Structure annealed in 54 s, f = 12.8132. Structure annealed in 53 s, f = 9.76491. Structure annealed in 53 s, f = 3.73343. Structure annealed in 56 s, f = 19.8232. Structure annealed in 56 s, f = 10.0423. Structure annealed in 55 s, f = 74.6025. Structure annealed in 56 s, f = 8.60733. Structure annealed in 61 s, f = 567.296. Structure annealed in 54 s, f = 27.2770. Structure annealed in 53 s, f = 10.0476. Structure annealed in 53 s, f = 4.79624. Structure annealed in 53 s, f = 5.43358. Structure annealed in 51 s, f = 4.94834. Structure annealed in 52 s, f = 29.9019. Structure annealed in 56 s, f = 5.56018. Structure annealed in 53 s, f = 4.84524. Structure annealed in 56 s, f = 30.0589. Structure annealed in 55 s, f = 3.91952. Structure annealed in 54 s, f = 34.2702. Structure annealed in 55 s, f = 3.36535. Structure annealed in 53 s, f = 4.86700. Structure annealed in 53 s, f = 10.6759. Structure annealed in 53 s, f = 7.34882. Structure annealed in 53 s, f = 33.3255. Structure annealed in 50 s, f = 6.88185. Structure annealed in 56 s, f = 20.7619. Structure annealed in 62 s, f = 339.053. Structure annealed in 60 s, f = 343.800. Structure annealed in 54 s, f = 4.28914. Structure annealed in 52 s, f = 6.66250. Structure annealed in 51 s, f = 4.21958. Structure annealed in 52 s, f = 33.2314. Structure annealed in 56 s, f = 34.8150. Structure annealed in 55 s, f = 3.52582. Structure annealed in 54 s, f = 28.7442. Structure annealed in 55 s, f = 8.93473. Structure annealed in 56 s, f = 28.1370. Structure annealed in 55 s, f = 69.6401. Structure annealed in 60 s, f = 11.1157. Structure annealed in 54 s, f = 94.4342. Structure annealed in 53 s, f = 3.09458. Structure annealed in 58 s, f = 12.5964. Structure annealed in 59 s, f = 304.424. Structure annealed in 55 s, f = 8.70070. Structure annealed in 53 s, f = 3.28614. Structure annealed in 53 s, f = 5.04580. Structure annealed in 56 s, f = 6.25257. Structure annealed in 54 s, f = 5.12434. Structure annealed in 53 s, f = 7.63285. Structure annealed in 52 s, f = 28.2657. Structure annealed in 55 s, f = 7.10238. Structure annealed in 62 s, f = 6.80942. Structure annealed in 62 s, f = 5.50719. Structure annealed in 55 s, f = 6.24978. Structure annealed in 54 s, f = 3.53225. Structure annealed in 56 s, f = 8.30235. Structure annealed in 53 s, f = 4.15216. Structure annealed in 55 s, f = 16.9250. Structure annealed in 54 s, f = 3.59354. Structure annealed in 54 s, f = 4.85767. Structure annealed in 60 s, f = 367.193. Structure annealed in 55 s, f = 14.9847. Structure annealed in 57 s, f = 333.494. Structure annealed in 64 s, f = 8.88825. Structure annealed in 70 s, f = 367.682. Structure annealed in 54 s, f = 4.89493. Structure annealed in 54 s, f = 5.71158. Structure annealed in 52 s, f = 3.54705. Structure annealed in 61 s, f = 338.601. Structure annealed in 54 s, f = 39.2049. Structure annealed in 54 s, f = 2.61722. Structure annealed in 59 s, f = 355.252. Structure annealed in 55 s, f = 5.71307. Structure annealed in 53 s, f = 6.57538. Structure annealed in 55 s, f = 4.30295. Structure annealed in 54 s, f = 7.27154. Structure annealed in 64 s, f = 7.16556. Structure annealed in 65 s, f = 7.40064. Structure annealed in 52 s, f = 4.26083. Structure annealed in 51 s, f = 6.73625. Structure annealed in 54 s, f = 14.8560. Structure annealed in 53 s, f = 2.44438. Structure annealed in 55 s, f = 54.1268. Structure annealed in 49 s, f = 3.93389. Structure annealed in 51 s, f = 3.72928. Structure annealed in 53 s, f = 4.05919. Structure annealed in 72 s, f = 308.507. Structure annealed in 67 s, f = 4.01329. 100 structures finished in 598 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.44 9 0.0106 0.31 7 8.7 0.33 2 0.8552 5.95 2 2.62 7 0.0100 0.23 7 9.0 0.33 1 0.8942 5.30 3 3.09 9 0.0098 0.22 13 10.0 0.30 2 1.0454 6.49 4 3.29 11 0.0109 0.20 11 11.4 0.30 0 0.7639 3.74 5 3.37 16 0.0154 0.42 7 10.6 0.30 2 1.2756 6.01 6 3.53 19 0.0177 0.47 9 10.4 0.30 2 1.2011 6.13 7 3.53 26 0.0174 0.38 6 11.2 0.31 3 1.2724 7.05 8 3.55 17 0.0153 0.42 10 10.5 0.30 2 1.2121 5.84 9 3.59 17 0.0161 0.48 11 11.0 0.31 4 1.2299 7.99 10 3.73 19 0.0166 0.30 10 10.5 0.32 4 1.3032 7.61 11 3.73 18 0.0167 0.39 8 10.8 0.32 2 1.1679 7.51 12 3.92 19 0.0176 0.42 7 11.7 0.38 3 1.2009 8.06 13 3.93 21 0.0187 0.46 9 11.1 0.33 2 1.0295 5.29 14 4.01 15 0.0156 0.43 11 11.3 0.33 4 1.4616 10.86 15 4.06 27 0.0205 0.54 6 11.4 0.33 3 1.2926 10.11 16 4.15 14 0.0138 0.29 14 13.6 0.30 3 1.1541 8.40 17 4.22 21 0.0187 0.44 10 12.1 0.33 0 1.1087 4.74 18 4.26 14 0.0158 0.32 13 12.8 0.30 4 1.3769 8.84 19 4.29 21 0.0199 0.44 10 12.3 0.30 3 1.3451 7.96 20 4.30 15 0.0182 0.56 13 11.1 0.30 4 1.3349 7.52 Ave 3.68 17 0.0158 0.39 10 11.1 0.32 3 1.1763 7.07 +/- 0.52 5 0.0031 0.10 2 1.1 0.02 1 0.1769 1.73 Min 2.44 7 0.0098 0.20 6 8.7 0.30 0 0.7639 3.74 Max 4.30 27 0.0205 0.56 14 13.6 0.38 4 1.4616 10.86 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: 643 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, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 198 11.4% 3.00-3.99 A: 749 43.1% 4.00-4.99 A: 700 40.3% 5.00-5.99 A: 88 5.1% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** 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, 2287 peaks, 1179 assignments. 2287 of 4023 peaks, 2287 of 4023 assignments selected. Volume of 2287 peaks set. Calibration constant for peak list 2: 9.50E+06 Upper limit set for 2287 peaks. Distance bounds: -2.99 A: 368 16.1% 3.00-3.99 A: 918 40.1% 4.00-4.99 A: 860 37.6% 5.00-5.99 A: 140 6.1% 6.00- A: 0 0.0% All: 2287 100.0% Chemical shift list "at5g39720.prot" read, 1516 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, 565 peaks, 162 assignments. 565 of 4588 peaks, 565 of 4588 assignments selected. Volume of 565 peaks set. Calibration constant for peak list 3: 3.39E+06 Upper limit set for 565 peaks. Distance bounds: -2.99 A: 65 11.5% 3.00-3.99 A: 240 42.5% 4.00-4.99 A: 247 43.7% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 565 100.0% 4588 of 4588 peaks, 4588 of 4588 assignments selected. 0 of 4588 peaks, 0 of 4588 assignments selected. Assignment of 4588 peaks deleted. 4588 of 4588 peaks, 4588 of 4588 assignments selected. Distance constraint file "cycle6.upl" read, 1482 upper limits, 1617 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1736 of 4588 peaks, 2017 of 5762 assignments selected. Peak list "n15no-cycle7.peaks" written, 1736 peaks, 1490 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1736 peaks, 1108 assignments. 2287 of 4588 peaks, 3034 of 5762 assignments selected. Peak list "c13no-cycle7.peaks" written, 2287 peaks, 2442 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2287 peaks, 1179 assignments. 565 of 4588 peaks, 711 of 5762 assignments selected. Peak list "c13ar-cycle7.peaks" written, 565 peaks, 356 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 565 peaks, 162 assignments. 2649 upper limits added, 6/93 at lower/upper bound, average 4.11 A. 606 duplicate distance constraints deleted. 184 ambiguous distance constraints replaced by 317 unambiguous ones. 681 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1495 upper limits, 1495 assignments. Distance bounds: -2.99 A: 36 2.4% 3.00-3.99 A: 548 36.7% 4.00-4.99 A: 642 42.9% 5.00-5.99 A: 269 18.0% 6.00- A: 0 0.0% All: 1495 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, 1495 upper limits, 1495 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 = 1.96061. Structure annealed in 58 s, f = 148.170. Structure annealed in 60 s, f = 311.433. Structure annealed in 61 s, f = 463.852. Structure annealed in 57 s, f = 135.055. Structure annealed in 51 s, f = 6.72556. Structure annealed in 54 s, f = 33.7369. Structure annealed in 54 s, f = 8.27142. Structure annealed in 53 s, f = 6.73486. Structure annealed in 54 s, f = 6.08990. Structure annealed in 57 s, f = 337.599. Structure annealed in 53 s, f = 6.56590. Structure annealed in 60 s, f = 300.957. Structure annealed in 54 s, f = 5.05721. Structure annealed in 56 s, f = 15.3652. Structure annealed in 55 s, f = 6.70938. Structure annealed in 57 s, f = 378.970. Structure annealed in 52 s, f = 9.59471. Structure annealed in 54 s, f = 22.1899. Structure annealed in 52 s, f = 3.55539. Structure annealed in 54 s, f = 65.8587. Structure annealed in 53 s, f = 5.32648. Structure annealed in 54 s, f = 21.8776. Structure annealed in 57 s, f = 56.8600. Structure annealed in 55 s, f = 5.98413. Structure annealed in 55 s, f = 10.6996. Structure annealed in 52 s, f = 8.87445. Structure annealed in 57 s, f = 68.4257. Structure annealed in 53 s, f = 7.17907. Structure annealed in 54 s, f = 4.02844. Structure annealed in 53 s, f = 6.51572. Structure annealed in 55 s, f = 1.97293. Structure annealed in 54 s, f = 25.2895. Structure annealed in 54 s, f = 3.39126. Structure annealed in 55 s, f = 6.42836. Structure annealed in 52 s, f = 19.4894. Structure annealed in 53 s, f = 5.28011. Structure annealed in 57 s, f = 5.17215. Structure annealed in 56 s, f = 111.982. Structure annealed in 53 s, f = 7.48267. Structure annealed in 53 s, f = 4.03753. Structure annealed in 58 s, f = 1.44296. Structure annealed in 58 s, f = 136.060. Structure annealed in 54 s, f = 4.26824. Structure annealed in 54 s, f = 5.87502. Structure annealed in 54 s, f = 7.16132. Structure annealed in 56 s, f = 26.3737. Structure annealed in 59 s, f = 358.998. Structure annealed in 69 s, f = 271.207. Structure annealed in 52 s, f = 4.17750. Structure annealed in 53 s, f = 15.3842. Structure annealed in 52 s, f = 2.93475. Structure annealed in 57 s, f = 317.175. Structure annealed in 53 s, f = 44.0815. Structure annealed in 55 s, f = 17.8327. Structure annealed in 62 s, f = 4.80819. Structure annealed in 57 s, f = 168.155. Structure annealed in 54 s, f = 33.2990. Structure annealed in 54 s, f = 8.72171. Structure annealed in 64 s, f = 25.3658. Structure annealed in 54 s, f = 25.8596. Structure annealed in 54 s, f = 5.27640. Structure annealed in 61 s, f = 351.842. Structure annealed in 53 s, f = 7.89274. Structure annealed in 54 s, f = 17.2990. Structure annealed in 55 s, f = 2.43185. Structure annealed in 52 s, f = 5.58349. Structure annealed in 63 s, f = 3.88376. Structure annealed in 52 s, f = 6.15106. Structure annealed in 64 s, f = 5.73457. Structure annealed in 56 s, f = 72.1900. Structure annealed in 56 s, f = 64.6950. Structure annealed in 53 s, f = 14.6800. Structure annealed in 51 s, f = 2.43297. Structure annealed in 56 s, f = 4.26692. Structure annealed in 55 s, f = 5.61672. Structure annealed in 54 s, f = 3.41289. Structure annealed in 55 s, f = 35.0629. Structure annealed in 65 s, f = 7.28233. Structure annealed in 64 s, f = 3.25841. Structure annealed in 53 s, f = 73.6853. Structure annealed in 62 s, f = 386.586. Structure annealed in 55 s, f = 49.3343. Structure annealed in 56 s, f = 152.434. Structure annealed in 55 s, f = 9.19861. Structure annealed in 54 s, f = 7.72669. Structure annealed in 53 s, f = 35.2436. Structure annealed in 53 s, f = 5.72525. Structure annealed in 65 s, f = 18.3141. Structure annealed in 53 s, f = 27.3243. Structure annealed in 68 s, f = 7.35902. Structure annealed in 54 s, f = 4.71316. Structure annealed in 53 s, f = 25.4119. Structure annealed in 52 s, f = 3.22931. Structure annealed in 54 s, f = 7.00175. Structure annealed in 55 s, f = 3.56436. Structure annealed in 52 s, f = 5.08558. Structure annealed in 53 s, f = 8.87379. Structure annealed in 63 s, f = 46.9152. Structure annealed in 45 s, f = 4.86808. 100 structures finished in 600 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.44 2 0.0076 0.19 5 5.9 0.30 0 0.5511 3.14 2 1.96 4 0.0110 0.32 7 6.2 0.33 0 0.5866 2.96 3 1.97 5 0.0118 0.46 6 6.7 0.30 0 0.7024 3.71 4 2.43 10 0.0145 0.41 6 7.7 0.31 0 0.7240 3.87 5 2.43 10 0.0145 0.35 8 7.4 0.30 0 0.6437 4.07 6 2.93 13 0.0179 0.41 8 7.9 0.31 0 0.6678 4.59 7 3.23 12 0.0134 0.26 8 10.2 0.36 1 0.8765 5.84 8 3.26 14 0.0148 0.31 7 10.6 0.33 2 0.9225 7.60 9 3.39 19 0.0176 0.37 6 9.6 0.31 4 1.2000 6.24 10 3.41 22 0.0167 0.28 6 11.5 0.30 0 0.9918 4.86 11 3.56 11 0.0200 0.64 9 10.1 0.30 1 0.9010 6.09 12 3.56 12 0.0177 0.45 7 10.2 0.34 1 1.1085 6.58 13 3.88 22 0.0201 0.65 9 11.1 0.31 1 0.9423 6.44 14 4.03 10 0.0203 0.68 10 11.3 0.33 1 1.0326 5.02 15 4.04 15 0.0147 0.32 9 12.0 0.33 5 1.6881 11.44 16 4.18 23 0.0194 0.38 11 11.8 0.31 1 0.9055 6.59 17 4.27 20 0.0174 0.38 11 12.2 0.33 2 1.0146 5.21 18 4.27 17 0.0186 0.55 16 13.1 0.30 0 0.8415 4.62 19 4.71 16 0.0279 1.06 7 10.6 0.30 1 1.1202 9.01 20 4.81 16 0.0239 0.65 8 10.6 0.35 4 1.6101 10.91 Ave 3.39 14 0.0170 0.46 8 9.8 0.32 1 0.9515 5.94 +/- 0.92 6 0.0044 0.20 2 2.1 0.02 1 0.2923 2.28 Min 1.44 2 0.0076 0.19 5 5.9 0.30 0 0.5511 2.96 Max 4.81 23 0.0279 1.06 16 13.1 0.36 5 1.6881 11.44 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: 645 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, 1495 upper limits, 1495 assignments. Chemical shift list "at5g39720.prot" read, 1516 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 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 1797 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. Peak list "n15no.peaks" read, 1736 peaks, 1108 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.2597 20 ******************** swapped 18 HIS HB2 HB3 1.1831 20 -------------------- as input 21 PHE HB2 HB3 1.7470 20 ******************** swapped 40 PRO HB2 HB3 0.2007 20 ******************** swapped 40 PRO HG2 HG3 0.2594 20 ******************** swapped 40 PRO HD2 HD3 0.2152 20 -------------------- as input 43 VAL QG1 QG2 1.5332 20 -------------------- as input 48 PRO HG2 HG3 3.0341 20 -------------------- as input 48 PRO HD2 HD3 2.0439 20 -------------------- as input 50 PHE HB2 HB3 0.6360 20 ******************** swapped 51 GLN HB2 HB3 0.6980 20 ******************** swapped 76 LEU HB2 HB3 0.2363 20 ******************** swapped 78 GLY HA2 HA3 0.9949 20 ******************** swapped 84 LEU HB2 HB3 0.2834 20 -------------------- as input 86 ASN HB2 HB3 0.9541 20 -------------------- as input 98 VAL QG1 QG2 7.0827 20 -------------------- as input 104 ARG HB2 HB3 1.2556 20 ******************** swapped 111 MET HB2 HB3 3.0099 20 -------------------- as input 113 VAL QG1 QG2 4.1752 20 ******************** swapped 114 LYS HB2 HB3 0.6108 20 -------------------- as input 20 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1516 chemical shifts. Macro file "finalstereo.cya" written, 20 stereospecific assignments. Number of modified constraints: 1522 Distance constraint file "final.upl" written, 1522 upper limits, 1522 assignments. Distance bounds: -2.99 A: 49 3.2% 3.00-3.99 A: 567 37.3% 4.00-4.99 A: 660 43.4% 5.00-5.99 A: 246 16.2% 6.00- A: 0 0.0% All: 1522 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 20 stereospecific assignments defined. Distance constraint file "final.upl" read, 1522 upper limits, 1522 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 = 4.03869. Structure annealed in 55 s, f = 2.23343. Structure annealed in 56 s, f = 1.73120. Structure annealed in 54 s, f = 1.92820. Structure annealed in 51 s, f = 1.20736. Structure annealed in 52 s, f = 9.97127. Structure annealed in 58 s, f = 46.3510. Structure annealed in 55 s, f = 2.76544. Structure annealed in 55 s, f = 2.40074. Structure annealed in 56 s, f = 25.8249. Structure annealed in 52 s, f = 1.61082. Structure annealed in 55 s, f = 4.05431. Structure annealed in 53 s, f = 2.01316. Structure annealed in 57 s, f = 32.4843. Structure annealed in 60 s, f = 357.063. Structure annealed in 55 s, f = 6.84683. Structure annealed in 55 s, f = 1.99802. Structure annealed in 56 s, f = 3.79854. Structure annealed in 54 s, f = 2.76775. Structure annealed in 55 s, f = 3.41751. Structure annealed in 55 s, f = 23.6855. Structure annealed in 53 s, f = 2.18057. Structure annealed in 55 s, f = 2.19131. Structure annealed in 53 s, f = 3.81113. Structure annealed in 60 s, f = 123.906. Structure annealed in 55 s, f = 0.960852. Structure annealed in 60 s, f = 164.529. Structure annealed in 54 s, f = 2.33090. Structure annealed in 55 s, f = 1.60293. Structure annealed in 55 s, f = 36.2344. Structure annealed in 62 s, f = 2.91090. Structure annealed in 55 s, f = 1.49853. Structure annealed in 61 s, f = 6.65961. Structure annealed in 52 s, f = 4.31373. Structure annealed in 56 s, f = 2.53833. Structure annealed in 54 s, f = 2.04765. Structure annealed in 55 s, f = 47.1506. Structure annealed in 60 s, f = 147.506. Structure annealed in 55 s, f = 1.85078. Structure annealed in 55 s, f = 23.8566. Structure annealed in 53 s, f = 1.77613. Structure annealed in 55 s, f = 3.25480. Structure annealed in 64 s, f = 1.70140. Structure annealed in 54 s, f = 2.50289. Structure annealed in 57 s, f = 24.8967. Structure annealed in 57 s, f = 33.3167. Structure annealed in 65 s, f = 6.42765. Structure annealed in 61 s, f = 100.802. Structure annealed in 56 s, f = 2.39865. Structure annealed in 55 s, f = 43.6801. Structure annealed in 58 s, f = 182.628. Structure annealed in 53 s, f = 2.94267. Structure annealed in 54 s, f = 22.1403. Structure annealed in 54 s, f = 2.39523. Structure annealed in 55 s, f = 4.21348. Structure annealed in 62 s, f = 295.485. Structure annealed in 68 s, f = 5.33096. Structure annealed in 55 s, f = 28.5634. Structure annealed in 55 s, f = 9.15164. Structure annealed in 67 s, f = 1.83520. Structure annealed in 52 s, f = 1.84347. Structure annealed in 55 s, f = 1.56856. Structure annealed in 55 s, f = 19.2011. Structure annealed in 55 s, f = 4.53769. Structure annealed in 54 s, f = 4.53009. Structure annealed in 56 s, f = 28.8272. Structure annealed in 56 s, f = 1.72087. Structure annealed in 56 s, f = 2.33272. Structure annealed in 70 s, f = 297.139. Structure annealed in 67 s, f = 2.39714. Structure annealed in 53 s, f = 35.9594. Structure annealed in 52 s, f = 1.83406. Structure annealed in 54 s, f = 1.30072. Structure annealed in 56 s, f = 24.4939. Structure annealed in 54 s, f = 25.2671. Structure annealed in 55 s, f = 26.1067. Structure annealed in 54 s, f = 23.7707. Structure annealed in 55 s, f = 23.5727. Structure annealed in 68 s, f = 3.47933. Structure annealed in 69 s, f = 1.79109. Structure annealed in 54 s, f = 2.10225. Structure annealed in 56 s, f = 61.9028. Structure annealed in 53 s, f = 3.02899. Structure annealed in 53 s, f = 2.27449. Structure annealed in 58 s, f = 90.2609. Structure annealed in 57 s, f = 2.82543. Structure annealed in 53 s, f = 1.31321. Structure annealed in 56 s, f = 1.73994. Structure annealed in 53 s, f = 2.32943. Structure annealed in 56 s, f = 34.7768. Structure annealed in 67 s, f = 12.2025. Structure annealed in 53 s, f = 3.48231. Structure annealed in 69 s, f = 6.51420. Structure annealed in 53 s, f = 26.0641. Structure annealed in 54 s, f = 2.31553. Structure annealed in 52 s, f = 3.91618. Structure annealed in 54 s, f = 3.67913. Structure annealed in 55 s, f = 14.1173. Structure annealed in 45 s, f = 2.96000. Structure annealed in 50 s, f = 39.9882. 100 structures finished in 601 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.96 3 0.0042 0.17 4 4.2 0.24 0 0.4949 2.88 2 1.21 1 0.0034 0.10 5 4.9 0.30 0 0.5591 4.33 3 1.30 1 0.0029 0.10 6 4.6 0.30 0 0.4855 3.49 4 1.31 5 0.0049 0.13 4 5.8 0.29 0 0.5864 3.27 5 1.50 1 0.0063 0.38 6 5.3 0.28 0 0.5626 3.79 6 1.57 1 0.0029 0.10 7 5.6 0.27 0 0.4540 3.81 7 1.60 6 0.0083 0.28 5 5.6 0.31 0 0.4800 3.82 8 1.61 6 0.0057 0.16 6 6.3 0.30 0 0.5021 3.57 9 1.70 5 0.0076 0.32 6 5.8 0.30 0 0.5177 3.67 10 1.72 0 0.0033 0.09 6 6.7 0.33 0 0.4238 2.92 11 1.73 6 0.0073 0.23 6 6.4 0.30 0 0.4857 2.90 12 1.74 4 0.0053 0.15 6 7.2 0.24 1 0.7401 5.31 13 1.78 3 0.0051 0.19 8 6.7 0.29 0 0.5592 3.37 14 1.79 5 0.0062 0.16 8 7.4 0.30 0 0.5755 3.24 15 1.83 4 0.0054 0.17 6 7.1 0.30 1 0.9353 7.02 16 1.84 6 0.0066 0.16 8 7.1 0.30 0 0.6414 3.95 17 1.84 3 0.0051 0.16 9 6.7 0.33 0 0.5106 2.99 18 1.85 2 0.0090 0.55 8 5.7 0.27 0 0.5615 3.01 19 1.93 6 0.0079 0.37 5 6.5 0.30 2 0.9987 6.32 20 2.00 3 0.0053 0.19 9 6.4 0.33 0 0.5479 3.41 Ave 1.64 4 0.0056 0.21 6 6.1 0.29 0 0.5811 3.85 +/- 0.26 2 0.0017 0.11 1 0.9 0.03 1 0.1455 1.10 Min 0.96 0 0.0029 0.09 4 4.2 0.24 0 0.4238 2.88 Max 2.00 6 0.0090 0.55 9 7.4 0.33 2 0.9987 7.02 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 ------ --- --- --- --- 1 114 37 2 0 2 113 36 4 0 3 117 31 3 2 (HIS 3, PHE 127) 4 117 32 3 1 (ASP 123) 5 115 34 1 3 (HIS 4, ASP 123, PHE 127) 6 122 26 3 2 (ASP 13, ASP 123) 7 119 25 7 2 (LYS 121, ASP 123) 8 110 29 10 4 (LEU 59, LYS 121, ASP 123, GLN 160) 9 116 34 2 1 (LEU 59) 10 117 30 2 4 (ASP 13, LYS 121, ASP 125, LYS 156) 11 114 29 8 2 (LYS 121, GLN 160) 12 109 37 4 3 (ASP 13, LEU 17, ARG 58) 13 115 31 6 1 (ASP 123) 14 110 35 5 3 (TYR 60, ASP 123, LYS 155) 15 114 31 4 4 (ARG 58, ALA 122, LYS 155, LYS 156) 16 112 36 5 0 17 114 35 4 0 18 109 38 3 3 (ASP 13, GLU 70, ASP 172) 19 115 35 3 0 20 113 32 5 3 (HIS 6, TYR 60, ASP 123) all 74.7% 21.3% 2.7% 1.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 645 s Total computation time: 5813 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 23-Aug-2005 00:54:04