Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 06-Aug-2005 02:18:40 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG QD MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HZ ARG 54 HA QB QG QD LEU 55 HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 QG HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 QR GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 233 missing chemical shifts, completeness 75.7%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 N GLY 92 93.314 4.12 109.42 3.91 99.10 120.10 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1099 0.006 0.005 0.577 0.022 72 0.025 2 1127 0.000 0.000 0.578 0.018 14 0.025 3 1127 0.007 -2.272 882.853 45.522 6 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 8 4.303 4.331 0.029 2 HA SER 12 4.459 4.484 0.025 1 H ASN 19 8.773 8.774 0.029 12 HA VAL 20 4.993 4.996 0.025 3 H PHE 21 9.751 9.755 0.025 8 QD PHE 21 6.970 6.995 0.027 2 QG1 VAL 22 0.444 0.462 0.028 5 HB2 PHE 26 2.726 2.716 0.028 2 HG3 GLN 27 1.898 1.926 0.028 3 H ASP 28 7.909 7.935 0.026 7 H VAL 31 8.262 8.263 0.027 14 HA VAL 31 3.691 3.713 0.027 2 HB VAL 31 2.675 2.701 0.026 1 HB ILE 32 2.014 2.040 0.029 3 HA LEU 36 4.497 4.526 0.029 1 HG LEU 36 1.690 1.707 0.028 2 HA ASP 37 4.483 4.510 0.027 1 HB2 ARG 38 1.709 1.702 0.027 2 HA GLU 41 4.117 4.143 0.028 2 HG12 ILE 42 1.819 1.841 0.028 3 QG1 VAL 43 1.002 0.984 0.027 2 HA SER 44 4.797 4.814 0.029 2 HB3 LEU 47 -0.112 -0.134 0.025 2 H GLY 49 8.568 8.565 0.045 13 HA2 GLY 49 3.989 4.003 0.025 2 QE PHE 53 7.143 7.173 0.030 1 H ARG 58 8.176 8.137 0.039 2 HB2 LEU 59 0.922 0.951 0.029 1 QG2 ILE 63 0.270 0.287 0.027 3 HB3 PRO 65 1.905 1.925 0.026 2 HB3 SER 66 3.172 3.183 0.026 3 HB3 GLU 67 2.055 2.034 0.029 2 HB2 HIS 72 3.483 3.482 0.028 2 HB3 LYS 74 1.303 1.275 0.028 1 HA MET 77 5.144 5.167 0.029 4 HB3 MET 77 1.918 1.946 0.028 1 QG2 VAL 79 0.748 0.760 0.027 5 HA THR 80 4.867 4.880 0.025 3 HA LEU 87 3.758 3.765 0.029 4 QD1 LEU 87 0.307 0.332 0.025 1 N GLY 92 93.314 134.724 41.410 1 H GLU 94 8.623 8.649 0.026 5 HD3 ARG 97 2.758 2.785 0.027 1 H VAL 98 8.734 8.733 0.026 9 N THR 99 118.766 118.766 10.020 5 H ILE 102 8.657 8.657 0.028 15 H VAL 103 8.869 8.869 0.026 11 NE ARG 104 76.896 118.306 41.410 1 HA GLU 105 4.156 4.162 0.027 2 H GLU 109 8.025 8.048 0.029 12 HB3 LYS 110 1.838 1.866 0.028 1 HB2 MET 111 1.681 1.702 0.028 2 HB3 MET 111 2.032 2.029 0.028 4 QG2 VAL 113 0.828 0.813 0.027 3 HB THR 115 4.106 4.128 0.028 2 HB3 MET 117 2.158 2.170 0.029 3 HG2 MET 117 2.687 2.712 0.027 2 HB ILE 119 1.287 1.312 0.029 2 HA LYS 121 4.112 4.117 0.029 3 HB3 PHE 127 3.069 3.082 0.028 2 H PHE 132 7.366 6.788 0.578 2 H LYS 142 7.951 7.971 0.027 6 HA LYS 142 4.218 4.193 0.025 1 HB3 LYS 142 2.058 2.085 0.027 1 HB2 PHE 143 3.089 3.087 0.026 2 HB ILE 144 2.113 2.087 0.026 1 HG3 GLU 145 2.490 2.485 0.028 2 HA ILE 150 3.791 3.817 0.026 1 HB ILE 150 1.935 1.946 0.026 2 HA ASP 163 4.656 4.683 0.027 1 HG3 GLU 171 2.201 2.228 0.027 1 71 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 12 1 0.026 H GLU 109 13 1 -0.026 H VAL 103 105 1 0.025 HA SER 12 123 1 0.029 HA LEU 87 129 1 0.029 HA LEU 8 138 1 0.027 HG3 GLU 171 141 2 -0.027 H VAL 31 149 1 0.028 HB THR 115 231 1 0.028 HA GLU 41 242 1 0.029 H GLU 109 263 1 0.028 HB2 MET 111 269 1 0.028 HB3 LYS 110 296 1 0.027 HA ASP 163 305 1 0.027 H LYS 142 348 1 0.025 HB ILE 32 381 1 0.026 HB VAL 31 382 1 0.029 HB ILE 32 389 3 -881.052 N SER 12 402 1 0.027 HA VAL 31 450 1 0.027 HA GLU 105 520 1 -0.029 HB3 GLU 67 557 1 0.027 HD3 ARG 97 565 2 -0.025 H ILE 102 573 1 -0.027 QG2 VAL 113 580 1 -0.028 HB3 MET 111 592 1 0.025 H GLU 94 597 1 -0.027 HB2 ARG 38 600 1 0.027 HA ASP 37 639 1 0.026 HB3 SER 66 649 1 0.026 HB2 HIS 72 657 1 0.027 QD PHE 21 691 1 0.028 QG1 VAL 22 697 1 -0.028 HB3 LYS 74 706 1 0.026 H VAL 98 710 1 0.027 HG2 MET 117 734 1 0.028 HB3 PHE 127 737 1 -0.045 H GLY 49 745 1 -0.029 HA LYS 121 746 1 0.026 HB3 PRO 65 792 1 0.029 HB2 LEU 59 820 1 0.026 HB ILE 150 872 1 0.025 HA THR 80 899 1 -0.028 H ILE 102 910 1 0.030 QE PHE 53 917 1 0.027 QG2 ILE 63 936 1 -0.028 HB2 HIS 72 944 1 0.027 QG2 VAL 79 945 1 0.029 HA MET 77 948 1 0.028 HB3 MET 77 992 1 0.029 HB3 MET 117 1020 1 0.028 HG LEU 36 1032 1 -0.577 H PHE 132 1032 2 -0.578 H PHE 132 1032 3 -882.853 N PHE 132 1079 1 -0.026 HB ILE 144 1085 1 -0.026 HB2 PHE 143 1183 1 0.025 HA2 GLY 49 1185 3 -10.020 N THR 99 1195 1 0.029 HA LEU 36 1205 1 -0.025 HA VAL 20 1211 1 0.025 H PHE 21 1214 2 0.026 H GLU 94 1215 2 0.026 H GLU 94 1216 2 0.026 H GLU 94 1217 2 0.026 H GLU 94 1240 1 0.027 HB3 LYS 142 1243 1 -0.025 HA LYS 142 1326 2 0.026 H ASP 28 1327 2 0.026 H ASP 28 1329 2 0.026 H ASP 28 1330 2 0.026 H ASP 28 1332 2 0.026 H ASP 28 1334 1 -0.028 HB2 PHE 26 1334 2 0.026 H ASP 28 1337 1 0.026 HA ILE 150 1362 1 -0.028 HG3 GLU 145 1386 1 0.029 HA SER 44 1402 1 -0.027 QG1 VAL 43 1403 1 0.028 HG12 ILE 42 1418 1 0.027 HA LEU 8 1443 1 0.026 HB ILE 32 1524 3 41.410 N GLY 92 1591 1 0.029 HB ILE 119 1696 1 0.029 H ASN 19 1727 3 41.410 NE ARG 104 1782 1 -0.025 HB3 LEU 47 1798 1 0.028 HG3 GLN 27 1800 1 0.028 HG3 GLN 27 1813 1 0.025 QD1 LEU 87 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 1911 3 -881.052 N SER 12 92 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1187 0.004 0.003 0.082 0.015 101 0.025 2 1363 -0.004 -0.005 0.259 0.018 34 0.025 3 1363 -0.029 -0.366 961.117 26.320 26 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 HIS 7 3.109 3.092 0.026 2 HG LEU 8 1.417 1.425 0.026 3 HA GLU 9 4.274 4.300 0.026 1 HB3 GLU 9 1.947 1.969 0.027 2 HA CYS 10 4.554 4.563 0.030 3 HB3 CYS 10 2.933 2.943 0.027 4 HA SER 11 4.491 4.500 0.029 3 H ASP 13 8.339 8.314 0.025 1 H SER 14 8.188 8.154 0.034 1 CB SER 14 63.879 64.213 0.334 2 HB3 SER 14 3.895 3.917 0.029 4 QD1 LEU 15 0.834 0.844 0.029 3 HB3 GLN 16 2.019 2.019 0.028 3 HB2 LEU 17 1.119 1.127 0.029 10 HB VAL 20 1.873 1.873 0.029 10 QG1 VAL 20 0.715 0.689 0.026 4 QG2 VAL 20 0.767 0.764 0.028 8 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 HA PRO 29 4.222 4.247 0.028 2 QG2 ILE 32 1.104 1.101 0.030 7 QD1 ILE 32 0.694 0.692 0.026 7 HA VAL 34 3.878 3.853 0.029 7 QG1 VAL 34 1.291 1.288 0.026 13 HG LEU 36 1.690 1.678 0.026 5 QD2 LEU 36 0.730 0.722 0.028 12 H ASP 37 8.469 8.443 0.049 5 HB2 ASP 37 2.652 2.648 0.027 9 HA THR 39 4.843 4.847 0.025 4 HB THR 39 4.072 4.070 0.025 7 HA PRO 40 4.641 4.667 0.029 5 QG2 ILE 42 0.735 0.761 0.026 1 CB SER 44 63.879 64.213 0.334 5 QB ALA 45 1.361 1.357 0.027 10 QD1 LEU 47 -0.211 -0.240 0.030 21 HD3 PRO 48 4.053 4.038 0.026 10 H GLY 49 8.568 8.563 0.027 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 HB3 CYS 62 2.396 2.400 0.026 7 HB ILE 63 1.598 1.571 0.027 7 QG1 VAL 64 1.337 1.338 0.025 9 QG2 VAL 64 1.055 1.049 0.026 14 HA GLU 67 3.976 3.974 0.026 5 H LYS 68 8.300 8.273 0.032 2 QG1 VAL 71 0.955 0.953 0.029 3 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 HA VAL 75 4.828 4.838 0.028 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 HA LEU 87 3.758 3.750 0.027 8 QD1 LEU 87 0.307 0.327 0.028 6 QD2 LEU 87 0.521 0.524 0.025 8 H ASP 88 8.780 8.770 0.031 5 HA THR 99 5.194 5.192 0.027 10 QG1 VAL 100 0.261 0.261 0.027 15 CG1 VAL 100 19.041 60.318 41.277 12 HA2 GLY 101 4.957 4.969 0.028 5 H ILE 102 8.657 8.658 0.043 7 H GLU 105 8.519 8.539 0.025 3 HB2 ASP 106 2.757 2.740 0.026 4 HA ASN 107 4.802 4.808 0.027 3 HB2 ASN 107 3.209 3.212 0.030 9 QB ALA 112 1.264 1.290 0.026 1 HB3 LYS 114 1.625 1.621 0.026 10 QG2 THR 115 0.675 0.673 0.026 9 H ASP 123 7.166 7.159 0.025 2 HA PRO 124 4.475 4.455 0.027 7 HB2 PRO 124 2.071 2.047 0.029 3 HB3 PRO 124 2.319 2.325 0.026 6 CA GLY 128 45.751 45.104 0.647 2 HB2 PHE 132 3.127 3.382 0.259 7 HA GLU 134 3.929 3.927 0.026 9 HG2 GLU 134 2.167 2.049 0.118 2 HG3 GLU 134 2.049 2.167 0.118 1 HH2 TRP 135 7.001 6.993 0.026 3 H ARG 137 7.475 7.440 0.062 2 HB3 HIS 139 3.187 3.186 0.026 3 H LYS 141 8.179 8.195 0.027 2 HG2 LYS 141 1.494 1.486 0.026 2 HE3 LYS 141 2.997 2.978 0.028 4 HE3 LYS 142 3.046 3.059 0.027 2 H ILE 144 8.740 8.729 0.042 6 H GLU 145 8.063 8.052 0.028 3 QD PHE 147 7.657 7.631 0.026 2 HA LYS 148 3.852 3.852 0.027 5 QG2 ILE 150 0.886 0.887 0.029 4 H MET 151 8.216 8.190 0.053 5 H GLU 152 8.137 8.127 0.039 3 HB3 CYS 153 3.048 3.056 0.029 9 H LYS 156 7.899 7.873 0.026 1 HB3 PRO 157 2.318 2.343 0.026 3 HG3 PRO 157 2.033 2.060 0.027 1 HB3 GLN 158 2.154 2.180 0.028 2 H GLY 161 8.537 8.486 0.051 1 HA ASP 163 4.656 4.650 0.029 3 99 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 4 2 -0.026 HB3 HIS 7 13 2 -0.027 HB ILE 63 14 2 -0.027 HB ILE 63 16 2 -0.027 HB ILE 63 17 2 -0.027 HB ILE 63 18 1 0.026 HG LEU 8 26 1 0.026 HA GLU 9 27 1 0.030 HA CYS 10 28 1 0.027 HB3 CYS 10 38 1 0.029 HA SER 11 49 1 0.029 QD1 LEU 15 57 1 -0.028 HB3 GLN 16 66 1 0.028 HB2 LEU 17 120 1 -0.051 H LEU 76 129 1 0.029 HB VAL 20 167 1 0.028 HA PRO 29 169 1 0.027 QG2 ILE 32 198 1 0.028 QD2 LEU 36 199 1 -0.027 HA PRO 124 203 1 0.026 QG1 VAL 34 212 1 -0.026 HG LEU 36 225 1 0.027 HB2 ASP 37 232 1 -0.049 H ASP 37 242 1 0.027 HB3 GLU 9 256 1 0.026 HA PRO 40 257 1 0.029 HA PRO 40 278 2 -0.028 HA VAL 75 315 1 -0.025 HD3 PRO 48 329 1 -0.047 H GLN 27 380 1 0.026 HA GLU 67 382 1 -0.032 H LYS 68 452 1 0.029 QG1 VAL 71 516 1 -0.028 QG2 VAL 20 544 1 0.029 HB2 LEU 17 617 1 -0.031 H ASP 88 756 1 0.025 H GLU 105 775 1 0.026 HB2 ASN 107 780 1 0.030 HB2 ASN 107 817 1 -0.025 H ASP 13 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 851 1 0.026 QB ALA 112 852 1 -0.027 H ILE 102 854 1 0.028 HA2 GLY 101 862 1 -0.026 HB3 LYS 114 879 1 0.027 HA THR 99 968 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 132 991 1 0.026 QG2 ILE 42 996 1 -0.062 H ARG 137 1012 1 -0.026 HA GLU 134 1044 1 0.026 HB3 HIS 139 1054 1 0.025 QG1 VAL 64 1056 1 0.026 QG2 VAL 64 1074 1 0.027 H LYS 141 1075 3 0.332 CG LYS 74 1076 1 0.027 HE3 LYS 142 1079 1 -0.026 QD PHE 147 1087 1 -0.039 H GLU 152 1113 1 -0.029 QG2 ILE 150 1125 1 -0.026 H MET 151 1140 1 -0.046 H MET 151 1179 1 0.029 HB3 CYS 153 1201 1 -0.026 H LYS 156 1217 1 -0.026 HG2 LYS 141 1221 1 0.027 HG3 PRO 157 1224 1 0.026 HB3 PRO 157 1251 1 -0.051 H GLY 161 1262 1 0.028 HB3 GLN 158 1269 2 -0.026 HB2 ASP 106 1282 2 -0.029 HA ASP 163 1299 1 -0.043 H PHE 50 1300 2 -0.029 QD1 LEU 47 1301 2 -0.029 QD1 LEU 47 1309 2 -0.029 QD1 LEU 47 1310 2 -0.029 QD1 LEU 47 1315 1 0.027 QG1 VAL 100 1315 2 -0.030 QD1 LEU 47 1320 1 0.026 QG2 THR 115 1320 2 -0.030 QD1 LEU 47 1321 2 -0.030 QD1 LEU 47 1322 2 -0.030 QD1 LEU 47 1323 2 -0.030 QD1 LEU 47 1330 1 0.029 HB3 SER 14 1330 3 0.334 CB SER 14 1332 1 -0.034 H SER 14 1332 3 0.334 CB SER 14 1334 1 0.025 QD2 LEU 87 1337 1 0.027 HA LEU 87 1338 1 0.028 QD1 LEU 87 1344 1 -0.033 H TYR 23 1398 1 0.029 HB VAL 20 1407 2 -0.026 QG1 VAL 20 1410 2 -0.026 QG1 VAL 20 1414 1 0.027 HB2 ASP 37 1422 1 0.046 QD PHE 26 1427 1 0.026 QD1 ILE 32 1431 1 0.030 QG2 ILE 32 1477 1 -0.025 HA THR 39 1484 1 0.025 HB THR 39 1492 1 0.026 HA PRO 40 1529 1 -0.051 H PHE 50 1535 2 -0.028 QD1 LEU 47 1546 1 -0.026 HD3 PRO 48 1574 1 -0.049 H GLN 51 1653 2 -0.027 HB ILE 63 1654 2 -0.027 HB ILE 63 1715 1 -0.027 HB ILE 63 1737 1 -0.026 HB3 CYS 62 1744 1 -0.027 H GLN 51 1758 1 0.082 HB3 GLN 51 1779 1 -0.026 QD1 LEU 47 1791 1 0.027 HA LYS 148 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2055 1 0.026 HB3 PRO 124 2061 1 -0.025 H ASP 123 2071 1 -0.026 QD PHE 147 2087 1 -0.042 H ILE 144 2091 1 -0.028 H GLU 145 2141 2 -0.030 QD1 LEU 47 2142 2 -0.030 QD1 LEU 47 2143 2 -0.030 QD1 LEU 47 2144 2 -0.030 QD1 LEU 47 2150 1 -0.026 HH2 TRP 135 2155 1 -0.029 HA VAL 34 2167 1 -0.027 H GLY 49 2306 1 -0.029 H ASP 37 2307 1 -0.026 H ASP 37 2331 3 0.423 CG2 VAL 71 2338 2 -0.026 QG1 VAL 20 2376 1 -0.027 QB ALA 45 2397 1 -0.028 HE3 LYS 141 2408 1 -0.027 HA ASN 107 2413 1 -0.029 HB2 PRO 124 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 134 161 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 162 0.006 0.004 0.029 0.014 17 0.025 2 160 -0.007 -0.008 0.019 0.009 0 0.025 3 160 0.000 -0.010 0.396 0.063 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HE1 HIS 18 7.542 7.549 0.026 3 QG2 VAL 22 0.730 0.758 0.028 1 HA VAL 31 3.691 3.716 0.025 1 QD1 LEU 47 -0.211 -0.237 0.029 5 HB2 GLN 51 1.664 1.643 0.029 2 CE1 PHE 53 131.523 131.127 0.396 5 QD2 LEU 59 0.102 0.123 0.026 2 QG2 ILE 63 0.270 0.291 0.027 2 QG1 VAL 71 0.955 0.974 0.026 2 QG1 VAL 79 0.976 1.005 0.029 1 HB3 TYR 95 2.844 2.872 0.028 1 HD2 ARG 97 2.825 2.849 0.026 2 HA TYR 116 4.992 4.965 0.029 3 H TRP 118 8.795 8.823 0.028 1 H LYS 148 8.681 8.653 0.028 1 15 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 63 1 0.026 QG1 VAL 71 75 1 0.028 HB3 TYR 95 88 1 -0.029 HA TYR 116 108 1 -0.028 H LYS 148 124 1 -0.029 HB2 GLN 51 171 1 0.027 QG2 ILE 63 177 1 -0.027 QD1 LEU 47 207 3 -0.396 CE1 PHE 53 208 3 -0.396 CE1 PHE 53 209 3 -0.396 CE1 PHE 53 353 1 0.026 QD2 LEU 59 521 1 0.026 HD2 ARG 97 554 1 0.025 HA VAL 31 623 1 0.028 QG2 VAL 22 629 1 -0.029 QD1 LEU 47 651 1 -0.026 QD1 LEU 47 655 1 0.028 H TRP 118 661 1 -0.027 HA TYR 116 687 1 0.026 HE1 HIS 18 688 1 0.029 QG1 VAL 79 695 3 -0.396 CE1 PHE 53 21 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 8 s, f = 5.61713. Structure minimized in 7 s, f = 4.76029. Structure minimized in 8 s, f = 4.12891. Structure minimized in 7 s, f = 6.45351. Structure minimized in 8 s, f = 4.10621. Structure minimized in 9 s, f = 2.77463. Structure minimized in 6 s, f = 2.46132. Structure minimized in 10 s, f = 3.93361. Structure minimized in 7 s, f = 3.06293. Structure minimized in 8 s, f = 4.41831. Structure minimized in 7 s, f = 3.16780. Structure minimized in 9 s, f = 4.65197. Structure minimized in 7 s, f = 3.82603. Structure minimized in 7 s, f = 3.16478. Structure minimized in 8 s, f = 3.57470. Structure minimized in 8 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 9 s, f = 5.54980. Structure minimized in 7 s, f = 6.77945. Structure minimized in 8 s, f = 5.26811. Structure minimized in 7 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 8 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 7 s, f = 3.93287. Structure minimized in 8 s, f = 4.68917. Structure minimized in 10 s, f = 3.94471. Structure minimized in 8 s, f = 2.14316. Structure minimized in 8 s, f = 5.06843. Structure minimized in 7 s, f = 2.87036. Structure minimized in 7 s, f = 2.32681. Structure minimized in 10 s, f = 5.64584. Structure minimized in 7 s, f = 3.92429. Structure minimized in 7 s, f = 3.12728. Structure minimized in 8 s, f = 4.68513. Structure minimized in 6 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 8 s, f = 4.17883. Structure minimized in 7 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 7 s, f = 6.69503. Structure minimized in 8 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 8 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 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 7 s, f = 4.49870. 100 structures finished in 94 s (0 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27660 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 27660 upper limits, 27660 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. - calibration: peaks select "** list=1" 1750 of 1750 peaks, 1750 of 1750 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1750 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. - calibration: peaks select "** list=2" 2304 of 4054 peaks, 2304 of 4054 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2304 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. - calibration: peaks select "** list=3" 562 of 4616 peaks, 562 of 4616 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 562 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% - calibration: peaks select ** 4616 of 4616 peaks, 4616 of 4616 assignments selected. - noeassign: peaks select none 0 of 4616 peaks, 0 of 4616 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4616 peaks deleted. - noeassign: peaks select "! *, *" 4616 of 4616 peaks, 4616 of 4616 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 2557 upper limits added, 8/20 at lower/upper bound, average 4.00 A. - noeassign: distance unique 126 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 693 of 2431 distance constraints, 1886 of 5528 assignments selected. - noeassign: distance combine sort=individual equal 693 constraints: 1 unchanged, 692 combined, 0 deleted. - noeassign: distance select "*, *" 2431 of 2431 distance constraints, 7411 of 7411 assignments selected. - noeassign: distance multiple 686 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1745 upper limits, 6115 assignments. - noeassign: caltab Distance bounds: -2.99 A: 58 3.3% 3.00-3.99 A: 1117 64.0% 4.00-4.99 A: 538 30.8% 5.00-5.99 A: 31 1.8% 6.00- A: 0 0.0% All: 1745 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, 1745 upper limits, 6115 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 = 660.436. Structure annealed in 92 s, f = 580.839. Structure annealed in 92 s, f = 730.058. Structure annealed in 98 s, f = 642.547. Structure annealed in 93 s, f = 728.438. Structure annealed in 95 s, f = 759.379. Structure annealed in 94 s, f = 812.925. Structure annealed in 96 s, f = 885.480. Structure annealed in 75 s, f = 628.785. Structure annealed in 73 s, f = 797.843. Structure annealed in 94 s, f = 615.626. Structure annealed in 95 s, f = 822.049. Structure annealed in 93 s, f = 688.212. Structure annealed in 95 s, f = 685.754. Structure annealed in 93 s, f = 730.282. Structure annealed in 91 s, f = 652.429. Structure annealed in 94 s, f = 702.911. Structure annealed in 96 s, f = 955.970. Structure annealed in 73 s, f = 783.887. Structure annealed in 75 s, f = 827.577. Structure annealed in 95 s, f = 733.248. Structure annealed in 97 s, f = 904.075. Structure annealed in 96 s, f = 710.300. Structure annealed in 94 s, f = 628.533. Structure annealed in 97 s, f = 774.317. Structure annealed in 96 s, f = 735.433. Structure annealed in 97 s, f = 621.719. Structure annealed in 95 s, f = 628.510. Structure annealed in 93 s, f = 746.083. Structure annealed in 95 s, f = 557.725. Structure annealed in 94 s, f = 848.843. Structure annealed in 95 s, f = 809.143. Structure annealed in 95 s, f = 683.304. Structure annealed in 93 s, f = 693.916. Structure annealed in 91 s, f = 513.396. Structure annealed in 96 s, f = 907.020. Structure annealed in 71 s, f = 802.501. Structure annealed in 75 s, f = 668.414. Structure annealed in 95 s, f = 813.007. Structure annealed in 94 s, f = 819.923. Structure annealed in 95 s, f = 820.577. Structure annealed in 96 s, f = 696.427. Structure annealed in 92 s, f = 602.278. Structure annealed in 94 s, f = 791.193. Structure annealed in 96 s, f = 391.095. Structure annealed in 97 s, f = 850.731. Structure annealed in 75 s, f = 697.213. Structure annealed in 76 s, f = 777.573. Structure annealed in 93 s, f = 815.162. Structure annealed in 92 s, f = 565.583. Structure annealed in 93 s, f = 535.098. Structure annealed in 92 s, f = 559.615. Structure annealed in 99 s, f = 829.807. Structure annealed in 97 s, f = 719.312. Structure annealed in 96 s, f = 661.313. Structure annealed in 95 s, f = 474.287. Structure annealed in 96 s, f = 712.265. Structure annealed in 96 s, f = 858.698. Structure annealed in 92 s, f = 692.954. Structure annealed in 95 s, f = 828.795. Structure annealed in 93 s, f = 614.617. Structure annealed in 94 s, f = 830.631. Structure annealed in 96 s, f = 643.340. Structure annealed in 93 s, f = 706.041. Structure annealed in 76 s, f = 765.235. Structure annealed in 74 s, f = 679.483. Structure annealed in 92 s, f = 697.435. Structure annealed in 91 s, f = 542.354. Structure annealed in 94 s, f = 682.937. Structure annealed in 94 s, f = 623.505. Structure annealed in 95 s, f = 728.072. Structure annealed in 93 s, f = 487.873. Structure annealed in 94 s, f = 589.865. Structure annealed in 94 s, f = 756.556. Structure annealed in 73 s, f = 737.312. Structure annealed in 74 s, f = 657.148. Structure annealed in 92 s, f = 589.494. Structure annealed in 93 s, f = 679.579. Structure annealed in 95 s, f = 605.546. Structure annealed in 94 s, f = 889.343. Structure annealed in 93 s, f = 749.582. Structure annealed in 96 s, f = 767.819. Structure annealed in 97 s, f = 691.752. Structure annealed in 96 s, f = 610.376. Structure annealed in 92 s, f = 564.122. Structure annealed in 94 s, f = 693.761. Structure annealed in 98 s, f = 941.347. Structure annealed in 92 s, f = 556.259. Structure annealed in 96 s, f = 668.653. Structure annealed in 96 s, f = 740.413. Structure annealed in 94 s, f = 749.590. Structure annealed in 95 s, f = 755.204. Structure annealed in 75 s, f = 775.615. Structure annealed in 75 s, f = 703.796. Structure annealed in 78 s, f = 689.422. Structure annealed in 77 s, f = 663.007. Structure annealed in 94 s, f = 827.642. Structure annealed in 92 s, f = 752.125. Structure annealed in 92 s, f = 640.042. Structure annealed in 94 s, f = 645.120. 100 structures finished in 1053 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 391.09 20 0.1498 3.32 310 179.9 0.94 8813.2310 65.54 2 474.29 19 0.1455 3.03 377 221.8 1.01 11320.4017110.14 3 487.87 23 0.1543 3.71 450 242.5 0.92 11017.6090 85.64 4 513.40 29 0.1650 3.47 419 219.6 1.02 10017.3260 84.59 5 535.10 28 0.1615 3.27 402 221.4 0.93 11021.1156 77.70 6 542.35 21 0.1590 2.77 503 265.2 0.95 11018.6198 72.91 7 556.26 30 0.1669 3.17 488 258.8 1.20 10717.0012 59.86 8 557.73 31 0.1674 3.87 451 239.0 1.04 11219.4766 84.31 9 559.61 27 0.1665 3.66 457 241.7 0.99 10720.1671102.18 10 564.12 30 0.1673 2.91 420 234.8 0.83 10120.5401110.01 11 565.58 31 0.1746 5.03 411 225.5 0.80 10919.4487 83.93 12 580.84 34 0.1685 3.49 493 263.6 1.11 11418.9026 70.61 13 589.50 32 0.1700 4.16 438 233.8 1.16 10721.7148107.19 14 589.86 39 0.1749 3.53 474 250.2 1.05 11119.7451119.26 15 602.28 32 0.1769 5.00 433 236.5 1.13 12620.1865 65.45 16 605.55 37 0.1775 3.21 470 252.0 1.01 10719.4210 67.74 17 610.38 42 0.1782 3.96 455 255.9 0.87 12419.7795 62.68 18 614.62 38 0.1726 3.75 538 286.1 1.03 10919.0459 81.29 19 615.63 30 0.1715 3.37 481 262.8 1.01 9821.5667140.40 20 621.72 36 0.1737 4.32 511 281.7 1.18 11619.9213111.01 Ave 558.89 30 0.1671 3.65 449 243.6 1.01 10919.2610 88.12 +/- 55.99 6 0.0089 0.60 50 23.6 0.11 8 1.8569 21.66 Min 391.09 19 0.1455 2.77 310 179.9 0.80 8813.2310 59.86 Max 621.72 42 0.1782 5.03 538 286.1 1.20 12621.7148140.40 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: 1100 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle1.upl" read, 1745 upper limits, 6115 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2533 upper limits added, 9/20 at lower/upper bound, average 3.98 A. 458 duplicate distance constraints deleted. 583 of 2075 distance constraints, 676 of 2512 assignments selected. 583 constraints: 3 unchanged, 580 combined, 0 deleted. 2075 of 2075 distance constraints, 3182 of 3182 assignments selected. 562 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1513 upper limits, 2492 assignments. Distance bounds: -2.99 A: 66 4.4% 3.00-3.99 A: 980 64.8% 4.00-4.99 A: 439 29.0% 5.00-5.99 A: 27 1.8% 6.00- A: 0 0.0% All: 1513 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, 1513 upper limits, 2492 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 = 144.259. Structure annealed in 61 s, f = 144.555. Structure annealed in 63 s, f = 165.854. Structure annealed in 63 s, f = 151.199. Structure annealed in 62 s, f = 176.878. Structure annealed in 60 s, f = 124.482. Structure annealed in 60 s, f = 131.080. Structure annealed in 63 s, f = 201.972. Structure annealed in 49 s, f = 128.771. Structure annealed in 51 s, f = 122.117. Structure annealed in 62 s, f = 190.295. Structure annealed in 62 s, f = 154.154. Structure annealed in 63 s, f = 172.207. Structure annealed in 63 s, f = 156.909. Structure annealed in 64 s, f = 129.428. Structure annealed in 64 s, f = 114.419. Structure annealed in 64 s, f = 237.762. Structure annealed in 63 s, f = 176.852. Structure annealed in 51 s, f = 188.231. Structure annealed in 51 s, f = 171.594. Structure annealed in 60 s, f = 139.701. Structure annealed in 62 s, f = 133.892. Structure annealed in 61 s, f = 157.819. Structure annealed in 61 s, f = 158.238. Structure annealed in 63 s, f = 144.774. Structure annealed in 62 s, f = 114.492. Structure annealed in 63 s, f = 136.463. Structure annealed in 64 s, f = 149.123. Structure annealed in 63 s, f = 176.604. Structure annealed in 62 s, f = 110.962. Structure annealed in 62 s, f = 137.041. Structure annealed in 63 s, f = 174.315. Structure annealed in 64 s, f = 138.572. Structure annealed in 64 s, f = 158.987. Structure annealed in 63 s, f = 123.312. Structure annealed in 62 s, f = 146.091. Structure annealed in 50 s, f = 143.510. Structure annealed in 52 s, f = 174.286. Structure annealed in 62 s, f = 128.865. Structure annealed in 63 s, f = 179.990. Structure annealed in 62 s, f = 95.3055. Structure annealed in 61 s, f = 147.653. Structure annealed in 63 s, f = 196.912. Structure annealed in 63 s, f = 142.905. Structure annealed in 63 s, f = 136.477. Structure annealed in 63 s, f = 170.211. Structure annealed in 53 s, f = 161.194. Structure annealed in 52 s, f = 152.843. Structure annealed in 61 s, f = 129.244. Structure annealed in 62 s, f = 152.629. Structure annealed in 61 s, f = 149.794. Structure annealed in 62 s, f = 169.706. Structure annealed in 64 s, f = 193.182. Structure annealed in 62 s, f = 138.320. Structure annealed in 63 s, f = 159.921. Structure annealed in 63 s, f = 174.922. Structure annealed in 62 s, f = 213.932. Structure annealed in 60 s, f = 139.957. Structure annealed in 60 s, f = 180.483. Structure annealed in 60 s, f = 129.533. Structure annealed in 63 s, f = 158.368. Structure annealed in 61 s, f = 165.664. Structure annealed in 61 s, f = 120.007. Structure annealed in 62 s, f = 211.867. Structure annealed in 51 s, f = 187.414. Structure annealed in 52 s, f = 215.460. Structure annealed in 63 s, f = 159.178. Structure annealed in 61 s, f = 133.451. Structure annealed in 62 s, f = 111.812. Structure annealed in 61 s, f = 144.943. Structure annealed in 63 s, f = 209.649. Structure annealed in 63 s, f = 144.010. Structure annealed in 62 s, f = 116.584. Structure annealed in 62 s, f = 152.942. Structure annealed in 60 s, f = 127.124. Structure annealed in 61 s, f = 185.304. Structure annealed in 63 s, f = 140.677. Structure annealed in 61 s, f = 197.067. Structure annealed in 62 s, f = 120.040. Structure annealed in 63 s, f = 117.822. Structure annealed in 64 s, f = 135.247. Structure annealed in 64 s, f = 162.252. Structure annealed in 51 s, f = 121.473. Structure annealed in 51 s, f = 134.578. Structure annealed in 61 s, f = 161.169. Structure annealed in 62 s, f = 138.601. Structure annealed in 63 s, f = 120.213. Structure annealed in 59 s, f = 133.933. Structure annealed in 61 s, f = 134.896. Structure annealed in 62 s, f = 133.412. Structure annealed in 63 s, f = 161.598. Structure annealed in 63 s, f = 133.985. Structure annealed in 62 s, f = 184.662. Structure annealed in 51 s, f = 143.362. Structure annealed in 51 s, f = 145.424. Structure annealed in 62 s, f = 121.779. Structure annealed in 61 s, f = 159.216. Structure annealed in 52 s, f = 131.205. Structure annealed in 52 s, f = 137.651. Structure annealed in 61 s, f = 142.394. 100 structures finished in 723 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 95.31 14 0.1181 1.77 72 57.1 0.65 39 5.1397 22.60 2 110.96 20 0.1236 1.34 85 69.6 0.64 61 7.0878 26.15 3 111.80 16 0.1205 1.42 97 66.9 0.50 49 8.0735 41.68 4 114.42 15 0.1198 1.63 115 74.9 0.52 56 7.8858 49.46 5 114.49 19 0.1235 1.29 113 73.8 0.53 56 6.8395 28.07 6 116.58 19 0.1231 1.60 84 67.5 0.80 54 8.0431 45.21 7 117.82 17 0.1222 1.21 89 68.8 0.51 68 8.6389 31.96 8 120.01 19 0.1252 1.41 96 66.7 0.69 55 8.2474 54.36 9 120.04 17 0.1215 1.39 115 81.8 0.84 60 7.7607 28.55 10 120.21 16 0.1232 1.73 111 77.3 0.71 63 7.9121 43.10 11 121.47 17 0.1287 1.84 97 72.1 0.58 45 7.1309 43.84 12 121.78 23 0.1295 1.47 103 76.0 0.47 59 7.2171 25.01 13 122.12 22 0.1278 1.49 106 79.0 0.64 61 6.9397 27.55 14 123.31 19 0.1245 1.43 102 73.4 0.57 58 8.7724 42.75 15 124.48 20 0.1279 1.68 109 74.6 0.58 61 7.7460 32.31 16 127.12 22 0.1311 1.60 111 76.8 0.62 61 7.3291 38.96 17 128.77 17 0.1329 2.01 115 79.6 0.57 57 7.0724 26.13 18 128.86 20 0.1311 1.43 123 76.5 0.60 69 7.3619 38.69 19 129.24 21 0.1298 1.98 122 77.1 0.51 51 8.1991 45.87 20 129.43 23 0.1298 1.38 120 80.9 0.74 67 7.1586 31.66 Ave 119.91 19 0.1257 1.56 104 73.5 0.61 58 7.5278 36.20 +/- 7.93 3 0.0042 0.22 14 5.8 0.10 7 0.7770 9.05 Min 95.31 14 0.1181 1.21 72 57.1 0.47 39 5.1397 22.60 Max 129.43 23 0.1329 2.01 123 81.8 0.84 69 8.7724 54.36 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 772 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle2.upl" read, 1513 upper limits, 2492 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2398 upper limits added, 9/17 at lower/upper bound, average 3.96 A. 489 duplicate distance constraints deleted. 554 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1355 upper limits, 1532 assignments. Distance bounds: -2.99 A: 51 3.8% 3.00-3.99 A: 676 49.9% 4.00-4.99 A: 558 41.2% 5.00-5.99 A: 68 5.0% 6.00- A: 0 0.0% All: 1355 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, 1355 upper limits, 1532 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 = 222.363. Structure annealed in 59 s, f = 215.505. Structure annealed in 57 s, f = 123.085. Structure annealed in 60 s, f = 198.404. Structure annealed in 58 s, f = 133.194. Structure annealed in 59 s, f = 243.793. Structure annealed in 59 s, f = 164.015. Structure annealed in 58 s, f = 111.951. Structure annealed in 48 s, f = 198.252. Structure annealed in 46 s, f = 179.573. Structure annealed in 58 s, f = 188.942. Structure annealed in 59 s, f = 164.339. Structure annealed in 59 s, f = 185.076. Structure annealed in 59 s, f = 213.671. Structure annealed in 57 s, f = 158.135. Structure annealed in 59 s, f = 154.817. Structure annealed in 59 s, f = 154.615. Structure annealed in 59 s, f = 169.992. Structure annealed in 48 s, f = 267.518. Structure annealed in 48 s, f = 141.612. Structure annealed in 59 s, f = 221.593. Structure annealed in 60 s, f = 260.252. Structure annealed in 59 s, f = 163.729. Structure annealed in 59 s, f = 216.013. Structure annealed in 57 s, f = 168.546. Structure annealed in 59 s, f = 139.258. Structure annealed in 59 s, f = 297.212. Structure annealed in 58 s, f = 125.998. Structure annealed in 55 s, f = 112.864. Structure annealed in 55 s, f = 170.121. Structure annealed in 60 s, f = 166.906. Structure annealed in 58 s, f = 215.897. Structure annealed in 59 s, f = 238.599. Structure annealed in 58 s, f = 142.092. Structure annealed in 60 s, f = 151.393. Structure annealed in 57 s, f = 108.154. Structure annealed in 48 s, f = 133.798. Structure annealed in 46 s, f = 239.007. Structure annealed in 58 s, f = 134.526. Structure annealed in 58 s, f = 132.313. Structure annealed in 59 s, f = 157.983. Structure annealed in 59 s, f = 225.592. Structure annealed in 58 s, f = 131.931. Structure annealed in 58 s, f = 234.682. Structure annealed in 58 s, f = 164.876. Structure annealed in 57 s, f = 122.103. Structure annealed in 48 s, f = 152.187. Structure annealed in 48 s, f = 143.787. Structure annealed in 56 s, f = 159.208. Structure annealed in 59 s, f = 188.079. Structure annealed in 58 s, f = 240.134. Structure annealed in 59 s, f = 131.961. Structure annealed in 59 s, f = 124.146. Structure annealed in 61 s, f = 146.602. Structure annealed in 58 s, f = 180.481. Structure annealed in 57 s, f = 179.164. Structure annealed in 58 s, f = 280.942. Structure annealed in 58 s, f = 183.083. Structure annealed in 58 s, f = 124.658. Structure annealed in 58 s, f = 187.843. Structure annealed in 60 s, f = 246.729. Structure annealed in 58 s, f = 193.783. Structure annealed in 57 s, f = 124.809. Structure annealed in 57 s, f = 151.060. Structure annealed in 47 s, f = 134.655. Structure annealed in 47 s, f = 191.236. Structure annealed in 58 s, f = 143.701. Structure annealed in 60 s, f = 208.924. Structure annealed in 58 s, f = 129.292. Structure annealed in 58 s, f = 153.329. Structure annealed in 57 s, f = 122.405. Structure annealed in 59 s, f = 161.111. Structure annealed in 60 s, f = 166.614. Structure annealed in 59 s, f = 180.710. Structure annealed in 58 s, f = 148.454. Structure annealed in 59 s, f = 134.304. Structure annealed in 59 s, f = 196.356. Structure annealed in 60 s, f = 172.831. Structure annealed in 58 s, f = 150.304. Structure annealed in 59 s, f = 153.554. Structure annealed in 59 s, f = 134.059. Structure annealed in 58 s, f = 149.097. Structure annealed in 54 s, f = 180.153. Structure annealed in 51 s, f = 207.661. Structure annealed in 57 s, f = 207.018. Structure annealed in 58 s, f = 124.360. Structure annealed in 60 s, f = 195.289. Structure annealed in 57 s, f = 229.551. Structure annealed in 58 s, f = 111.328. Structure annealed in 60 s, f = 177.249. Structure annealed in 58 s, f = 130.181. Structure annealed in 58 s, f = 168.779. Structure annealed in 50 s, f = 134.032. Structure annealed in 49 s, f = 120.550. Structure annealed in 58 s, f = 172.824. Structure annealed in 57 s, f = 231.915. Structure annealed in 58 s, f = 170.444. Structure annealed in 59 s, f = 156.524. Structure annealed in 47 s, f = 149.160. Structure annealed in 46 s, f = 146.331. 100 structures finished in 652 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 108.15 51 0.1552 1.77 94 71.8 0.57 59 7.7633 39.12 2 111.33 59 0.1588 1.74 101 71.2 0.47 62 7.9779 39.84 3 111.95 52 0.1628 1.83 96 73.3 0.60 52 6.5333 39.52 4 112.86 55 0.1571 1.43 122 78.2 0.53 57 7.4905 42.31 5 120.55 59 0.1639 1.61 130 82.1 0.82 60 6.7210 29.20 6 122.10 71 0.1691 1.54 93 72.9 0.57 51 7.8788 50.45 7 122.40 60 0.1684 1.96 103 72.5 0.66 59 7.8238 42.81 8 123.08 70 0.1651 1.77 91 71.6 0.55 62 9.0903 57.86 9 124.15 62 0.1698 1.85 96 73.2 0.55 64 8.3986 42.83 10 124.36 59 0.1627 1.52 112 78.8 0.78 53 8.4912 48.04 11 124.66 62 0.1748 2.54 88 71.0 0.72 58 7.2474 35.25 12 124.81 61 0.1651 1.66 109 78.4 0.56 55 8.5022 42.73 13 126.00 69 0.1675 1.63 118 77.2 0.53 67 8.5899 50.82 14 129.29 66 0.1707 1.94 111 79.7 0.58 64 8.3619 47.54 15 130.18 66 0.1653 1.57 107 76.4 0.80 64 8.9314 49.59 16 131.93 61 0.1736 2.27 136 82.6 0.77 49 7.2053 38.81 17 131.96 65 0.1714 1.60 126 87.5 0.81 63 7.3519 24.66 18 132.31 70 0.1740 1.64 110 75.6 0.66 51 8.5508 62.07 19 133.19 67 0.1739 1.76 128 87.3 0.57 55 7.6333 38.49 20 133.80 70 0.1749 1.80 137 91.2 0.83 57 7.0312 31.36 Ave 123.95 63 0.1672 1.77 110 77.6 0.65 58 7.8787 42.67 +/- 7.57 6 0.0058 0.25 15 5.8 0.11 5 0.7084 8.91 Min 108.15 51 0.1552 1.43 88 71.0 0.47 49 6.5333 24.66 Max 133.80 71 0.1749 2.54 137 91.2 0.83 67 9.0903 62.07 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: 698 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle3.upl" read, 1355 upper limits, 1532 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2398 upper limits added, 6/58 at lower/upper bound, average 4.09 A. 505 duplicate distance constraints deleted. 562 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1331 upper limits, 1490 assignments. Distance bounds: -2.99 A: 30 2.3% 3.00-3.99 A: 531 39.9% 4.00-4.99 A: 590 44.3% 5.00-5.99 A: 179 13.4% 6.00- A: 0 0.0% All: 1331 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, 1331 upper limits, 1490 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 70.2054. Structure annealed in 56 s, f = 47.4170. Structure annealed in 56 s, f = 66.9537. Structure annealed in 55 s, f = 80.0447. Structure annealed in 56 s, f = 90.5202. Structure annealed in 57 s, f = 181.710. Structure annealed in 56 s, f = 41.8728. Structure annealed in 55 s, f = 47.0050. Structure annealed in 52 s, f = 129.358. Structure annealed in 54 s, f = 46.3624. Structure annealed in 55 s, f = 85.0241. Structure annealed in 56 s, f = 37.5438. Structure annealed in 56 s, f = 77.3853. Structure annealed in 56 s, f = 51.6432. Structure annealed in 56 s, f = 68.3117. Structure annealed in 55 s, f = 50.0664. Structure annealed in 49 s, f = 65.9411. Structure annealed in 58 s, f = 71.3884. Structure annealed in 56 s, f = 130.111. Structure annealed in 53 s, f = 89.1707. Structure annealed in 57 s, f = 76.2510. Structure annealed in 55 s, f = 53.9656. Structure annealed in 57 s, f = 82.2810. Structure annealed in 51 s, f = 132.155. Structure annealed in 59 s, f = 102.909. Structure annealed in 57 s, f = 103.115. Structure annealed in 56 s, f = 79.0857. Structure annealed in 55 s, f = 47.7288. Structure annealed in 59 s, f = 218.844. Structure annealed in 58 s, f = 184.275. Structure annealed in 55 s, f = 43.3695. Structure annealed in 51 s, f = 65.3749. Structure annealed in 57 s, f = 69.3960. Structure annealed in 55 s, f = 32.9186. Structure annealed in 56 s, f = 45.8444. Structure annealed in 55 s, f = 30.6723. Structure annealed in 57 s, f = 43.8802. Structure annealed in 57 s, f = 79.6583. Structure annealed in 52 s, f = 37.6564. Structure annealed in 56 s, f = 42.1909. Structure annealed in 56 s, f = 94.8327. Structure annealed in 57 s, f = 96.0536. Structure annealed in 57 s, f = 75.1071. Structure annealed in 56 s, f = 67.8736. Structure annealed in 55 s, f = 167.433. Structure annealed in 57 s, f = 54.8646. Structure annealed in 47 s, f = 51.4798. Structure annealed in 58 s, f = 106.855. Structure annealed in 55 s, f = 30.5302. Structure annealed in 53 s, f = 173.409. Structure annealed in 57 s, f = 193.398. Structure annealed in 55 s, f = 80.3790. Structure annealed in 55 s, f = 40.3521. Structure annealed in 57 s, f = 50.8351. Structure annealed in 53 s, f = 46.6060. Structure annealed in 57 s, f = 54.0904. Structure annealed in 48 s, f = 46.6775. Structure annealed in 57 s, f = 34.2951. Structure annealed in 56 s, f = 65.4769. Structure annealed in 57 s, f = 99.0773. Structure annealed in 55 s, f = 38.2815. Structure annealed in 56 s, f = 112.919. Structure annealed in 57 s, f = 124.024. Structure annealed in 57 s, f = 90.1421. Structure annealed in 50 s, f = 91.9767. Structure annealed in 55 s, f = 83.6119. Structure annealed in 57 s, f = 41.9919. Structure annealed in 48 s, f = 136.079. Structure annealed in 55 s, f = 120.906. Structure annealed in 55 s, f = 137.463. Structure annealed in 56 s, f = 78.8132. Structure annealed in 56 s, f = 113.335. Structure annealed in 56 s, f = 44.7983. Structure annealed in 48 s, f = 105.796. Structure annealed in 57 s, f = 68.9889. Structure annealed in 55 s, f = 58.5050. Structure annealed in 56 s, f = 37.0093. Structure annealed in 55 s, f = 47.3612. Structure annealed in 54 s, f = 54.4688. Structure annealed in 55 s, f = 38.7126. Structure annealed in 54 s, f = 49.4818. Structure annealed in 56 s, f = 42.6095. Structure annealed in 58 s, f = 135.943. Structure annealed in 54 s, f = 54.3720. Structure annealed in 58 s, f = 154.887. Structure annealed in 46 s, f = 169.346. Structure annealed in 43 s, f = 47.0172. Structure annealed in 56 s, f = 47.7516. Structure annealed in 58 s, f = 195.398. Structure annealed in 58 s, f = 200.959. Structure annealed in 56 s, f = 65.9154. Structure annealed in 56 s, f = 97.0938. Structure annealed in 57 s, f = 102.943. Structure annealed in 54 s, f = 49.7933. Structure annealed in 56 s, f = 111.240. Structure annealed in 56 s, f = 109.097. Structure annealed in 55 s, f = 41.8150. Structure annealed in 57 s, f = 47.1101. Structure annealed in 56 s, f = 60.1434. Structure annealed in 46 s, f = 32.2499. 100 structures finished in 625 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 30.53 50 0.0777 1.13 39 35.4 0.62 22 3.5081 20.63 2 30.67 32 0.0725 1.37 45 40.4 0.62 21 3.8402 20.92 3 32.25 46 0.0779 1.01 31 36.1 0.42 33 4.5352 20.76 4 32.92 44 0.0736 0.92 42 41.4 0.48 33 4.4124 22.50 5 34.30 39 0.0803 1.53 52 43.7 0.55 20 2.9492 11.54 6 37.01 45 0.0860 1.17 45 40.5 0.43 30 4.2946 22.80 7 37.54 50 0.0796 1.24 47 42.9 0.42 35 5.1039 24.03 8 37.66 46 0.0817 1.16 44 42.0 0.49 33 4.8541 24.32 9 38.28 52 0.0839 1.08 52 44.6 0.41 30 4.5692 27.94 10 38.71 48 0.0808 1.05 43 40.7 0.57 41 5.2384 25.14 11 40.35 37 0.0912 1.74 44 41.5 0.62 29 3.9327 19.75 12 41.81 37 0.0846 1.44 57 48.0 0.70 35 4.3618 20.43 13 41.87 49 0.0910 1.71 54 41.7 0.47 29 4.7433 22.70 14 41.99 55 0.0854 1.11 63 49.5 0.67 36 4.6309 26.33 15 42.19 51 0.0894 1.18 50 43.6 0.46 34 5.1377 24.34 16 42.61 46 0.0808 1.42 65 49.9 0.62 37 5.1604 20.56 17 43.37 44 0.0882 1.48 59 48.8 0.62 31 4.7416 21.79 18 43.88 41 0.0976 1.62 42 40.3 0.49 42 4.8577 21.09 19 44.80 58 0.0905 1.27 66 49.6 0.47 43 4.9203 22.43 20 45.84 57 0.0873 0.99 61 48.7 0.53 46 5.8090 31.26 Ave 38.93 46 0.0840 1.28 50 43.5 0.53 33 4.5800 22.56 +/- 4.62 7 0.0062 0.24 9 4.3 0.09 7 0.6373 3.77 Min 30.53 32 0.0725 0.92 31 35.4 0.41 20 2.9492 11.54 Max 45.84 58 0.0976 1.74 66 49.9 0.70 46 5.8090 31.26 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: 670 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle4.upl" read, 1331 upper limits, 1490 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2354 upper limits added, 5/76 at lower/upper bound, average 4.10 A. 515 duplicate distance constraints deleted. 551 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1288 upper limits, 1396 assignments. Distance bounds: -2.99 A: 30 2.3% 3.00-3.99 A: 510 39.6% 4.00-4.99 A: 554 43.0% 5.00-5.99 A: 192 14.9% 6.00- A: 0 0.0% All: 1288 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, 1288 upper limits, 1396 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 111.562. Structure annealed in 55 s, f = 65.7813. Structure annealed in 57 s, f = 91.2535. Structure annealed in 52 s, f = 52.8328. Structure annealed in 53 s, f = 20.7214. Structure annealed in 52 s, f = 32.1360. Structure annealed in 55 s, f = 33.1428. Structure annealed in 54 s, f = 27.4246. Structure annealed in 42 s, f = 31.5330. Structure annealed in 45 s, f = 56.2063. Structure annealed in 56 s, f = 114.229. Structure annealed in 53 s, f = 25.5968. Structure annealed in 55 s, f = 121.021. Structure annealed in 55 s, f = 72.7946. Structure annealed in 53 s, f = 36.3658. Structure annealed in 54 s, f = 37.4594. Structure annealed in 54 s, f = 41.4675. Structure annealed in 55 s, f = 126.319. Structure annealed in 43 s, f = 82.7742. Structure annealed in 45 s, f = 40.6629. Structure annealed in 54 s, f = 53.7953. Structure annealed in 54 s, f = 80.6469. Structure annealed in 55 s, f = 56.2159. Structure annealed in 52 s, f = 31.1745. Structure annealed in 54 s, f = 26.3259. Structure annealed in 51 s, f = 26.5913. Structure annealed in 55 s, f = 28.1618. Structure annealed in 54 s, f = 35.1999. Structure annealed in 53 s, f = 23.6699. Structure annealed in 54 s, f = 67.5092. Structure annealed in 53 s, f = 10.8144. Structure annealed in 53 s, f = 24.4511. Structure annealed in 55 s, f = 59.5267. Structure annealed in 55 s, f = 80.3021. Structure annealed in 53 s, f = 34.6269. Structure annealed in 53 s, f = 16.1336. Structure annealed in 42 s, f = 45.7933. Structure annealed in 46 s, f = 133.666. Structure annealed in 54 s, f = 71.9880. Structure annealed in 54 s, f = 95.0543. Structure annealed in 54 s, f = 69.5183. Structure annealed in 54 s, f = 22.6286. Structure annealed in 55 s, f = 23.8171. Structure annealed in 53 s, f = 28.7614. Structure annealed in 55 s, f = 31.9390. Structure annealed in 54 s, f = 23.5269. Structure annealed in 45 s, f = 39.5826. Structure annealed in 52 s, f = 15.8937. Structure annealed in 55 s, f = 98.2982. Structure annealed in 54 s, f = 75.4381. Structure annealed in 54 s, f = 20.7298. Structure annealed in 47 s, f = 95.7147. Structure annealed in 54 s, f = 56.8349. Structure annealed in 55 s, f = 51.1400. Structure annealed in 55 s, f = 56.5311. Structure annealed in 53 s, f = 36.0350. Structure annealed in 56 s, f = 72.0417. Structure annealed in 53 s, f = 23.5773. Structure annealed in 52 s, f = 32.6049. Structure annealed in 54 s, f = 20.1960. Structure annealed in 53 s, f = 10.5255. Structure annealed in 52 s, f = 14.4411. Structure annealed in 53 s, f = 60.0582. Structure annealed in 55 s, f = 91.8498. Structure annealed in 44 s, f = 22.9423. Structure annealed in 46 s, f = 91.9793. Structure annealed in 53 s, f = 19.2045. Structure annealed in 53 s, f = 51.0359. Structure annealed in 54 s, f = 25.6360. Structure annealed in 55 s, f = 65.2840. Structure annealed in 52 s, f = 10.0788. Structure annealed in 55 s, f = 26.6411. Structure annealed in 54 s, f = 84.5563. Structure annealed in 54 s, f = 16.5978. Structure annealed in 53 s, f = 12.8710. Structure annealed in 55 s, f = 142.285. Structure annealed in 54 s, f = 8.80170. Structure annealed in 57 s, f = 137.201. Structure annealed in 56 s, f = 160.169. Structure annealed in 54 s, f = 93.2501. Structure annealed in 54 s, f = 95.1947. Structure annealed in 55 s, f = 72.6185. Structure annealed in 47 s, f = 100.586. Structure annealed in 46 s, f = 80.8904. Structure annealed in 54 s, f = 36.1908. Structure annealed in 53 s, f = 37.9842. Structure annealed in 54 s, f = 80.6913. Structure annealed in 53 s, f = 17.9803. Structure annealed in 53 s, f = 25.0113. Structure annealed in 55 s, f = 69.8904. Structure annealed in 57 s, f = 94.8937. Structure annealed in 54 s, f = 28.6501. Structure annealed in 55 s, f = 72.4598. Structure annealed in 45 s, f = 18.5350. Structure annealed in 46 s, f = 41.5033. Structure annealed in 52 s, f = 52.4209. Structure annealed in 54 s, f = 27.3457. Structure annealed in 55 s, f = 76.2561. Structure annealed in 44 s, f = 24.2891. Structure annealed in 44 s, f = 56.4851. 100 structures finished in 637 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.80 52 0.0335 0.68 14 20.2 0.37 8 2.0413 8.92 2 10.08 41 0.0284 0.50 14 20.3 0.62 13 2.7722 17.39 3 10.53 55 0.0415 0.66 16 20.2 0.38 6 1.9028 7.25 4 10.81 61 0.0444 0.95 15 19.8 0.32 16 2.3891 9.39 5 12.87 56 0.0409 0.63 22 23.0 0.65 12 2.0528 10.33 6 14.44 54 0.0502 1.15 20 22.9 0.45 13 2.6011 16.30 7 15.89 70 0.0558 1.09 19 21.6 0.38 23 2.8261 13.84 8 16.13 65 0.0505 0.89 20 22.7 0.33 24 3.9114 23.19 9 16.60 71 0.0467 0.89 20 25.5 0.37 26 4.0241 20.28 10 17.98 74 0.0467 0.93 23 26.5 0.42 23 4.4489 30.26 11 18.53 66 0.0512 0.97 37 31.0 0.38 18 3.1593 15.38 12 19.20 59 0.0627 1.23 22 21.1 0.40 16 3.3229 18.87 13 20.20 53 0.0403 0.83 23 26.0 0.36 17 5.6798 43.51 14 20.72 69 0.0466 0.69 16 22.7 0.42 23 5.7226 42.95 15 20.73 73 0.0603 0.89 23 24.1 0.46 15 3.8244 27.60 16 22.63 70 0.0643 1.24 27 31.0 0.40 23 3.8276 19.19 17 22.94 66 0.0541 0.69 36 32.4 0.58 16 4.0308 30.18 18 23.53 82 0.0681 1.03 31 28.8 0.42 30 3.6929 16.21 19 23.58 81 0.0602 1.00 38 31.4 0.54 24 3.6933 14.93 20 23.67 87 0.0655 1.39 28 29.7 0.53 21 3.9665 24.13 Ave 17.49 65 0.0506 0.92 23 25.0 0.44 18 3.4945 20.51 +/- 4.79 11 0.0106 0.23 7 4.2 0.09 6 1.0433 9.95 Min 8.80 41 0.0284 0.50 14 19.8 0.32 6 1.9028 7.25 Max 23.67 87 0.0681 1.39 38 32.4 0.65 30 5.7226 43.51 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: 681 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle5.upl" read, 1288 upper limits, 1396 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2325 upper limits added, 5/82 at lower/upper bound, average 4.11 A. 520 duplicate distance constraints deleted. 550 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1255 upper limits, 1334 assignments. Distance bounds: -2.99 A: 29 2.3% 3.00-3.99 A: 491 39.1% 4.00-4.99 A: 524 41.8% 5.00-5.99 A: 211 16.8% 6.00- A: 0 0.0% All: 1255 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, 1255 upper limits, 1334 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 = 7.81700. Structure annealed in 52 s, f = 50.1805. Structure annealed in 53 s, f = 4.30824. Structure annealed in 53 s, f = 36.5671. Structure annealed in 53 s, f = 6.59889. Structure annealed in 53 s, f = 24.9174. Structure annealed in 54 s, f = 72.9921. Structure annealed in 53 s, f = 18.0462. Structure annealed in 42 s, f = 32.4754. Structure annealed in 44 s, f = 11.6211. Structure annealed in 56 s, f = 104.310. Structure annealed in 52 s, f = 42.5539. Structure annealed in 52 s, f = 11.0547. Structure annealed in 52 s, f = 80.0018. Structure annealed in 51 s, f = 12.4108. Structure annealed in 52 s, f = 29.4895. Structure annealed in 56 s, f = 116.014. Structure annealed in 54 s, f = 23.5416. Structure annealed in 44 s, f = 28.2583. Structure annealed in 45 s, f = 46.1106. Structure annealed in 54 s, f = 47.2468. Structure annealed in 54 s, f = 60.7239. Structure annealed in 51 s, f = 3.48267. Structure annealed in 54 s, f = 25.4381. Structure annealed in 52 s, f = 20.6304. Structure annealed in 53 s, f = 24.7013. Structure annealed in 54 s, f = 24.4809. Structure annealed in 55 s, f = 26.6850. Structure annealed in 57 s, f = 135.309. Structure annealed in 54 s, f = 47.2447. Structure annealed in 54 s, f = 33.0113. Structure annealed in 55 s, f = 37.4463. Structure annealed in 52 s, f = 11.5674. Structure annealed in 52 s, f = 42.1333. Structure annealed in 52 s, f = 42.1098. Structure annealed in 52 s, f = 16.0587. Structure annealed in 45 s, f = 45.0985. Structure annealed in 44 s, f = 7.16275. Structure annealed in 53 s, f = 92.8202. Structure annealed in 54 s, f = 30.2439. Structure annealed in 54 s, f = 16.0318. Structure annealed in 52 s, f = 29.7512. Structure annealed in 52 s, f = 9.32151. Structure annealed in 54 s, f = 44.3727. Structure annealed in 53 s, f = 8.54597. Structure annealed in 53 s, f = 34.9089. Structure annealed in 42 s, f = 28.5662. Structure annealed in 43 s, f = 31.5141. Structure annealed in 55 s, f = 105.606. Structure annealed in 54 s, f = 5.16243. Structure annealed in 53 s, f = 21.8484. Structure annealed in 55 s, f = 116.186. Structure annealed in 50 s, f = 14.3001. Structure annealed in 53 s, f = 26.7379. Structure annealed in 52 s, f = 28.6121. Structure annealed in 54 s, f = 110.272. Structure annealed in 52 s, f = 25.7992. Structure annealed in 53 s, f = 10.4916. Structure annealed in 52 s, f = 24.1988. Structure annealed in 55 s, f = 16.8514. Structure annealed in 52 s, f = 12.0336. Structure annealed in 53 s, f = 28.2673. Structure annealed in 52 s, f = 49.0379. Structure annealed in 53 s, f = 48.0030. Structure annealed in 43 s, f = 4.84455. Structure annealed in 45 s, f = 82.1016. Structure annealed in 53 s, f = 36.1246. Structure annealed in 54 s, f = 21.7431. Structure annealed in 52 s, f = 20.6092. Structure annealed in 54 s, f = 7.82945. Structure annealed in 52 s, f = 15.2577. Structure annealed in 53 s, f = 31.3545. Structure annealed in 55 s, f = 54.1104. Structure annealed in 55 s, f = 76.1550. Structure annealed in 53 s, f = 36.1324. Structure annealed in 53 s, f = 9.53437. Structure annealed in 52 s, f = 31.0642. Structure annealed in 55 s, f = 83.9708. Structure annealed in 53 s, f = 58.3087. Structure annealed in 53 s, f = 20.7598. Structure annealed in 53 s, f = 64.2576. Structure annealed in 55 s, f = 29.3537. Structure annealed in 43 s, f = 7.19951. Structure annealed in 44 s, f = 15.3281. Structure annealed in 54 s, f = 36.4446. Structure annealed in 52 s, f = 10.6845. Structure annealed in 54 s, f = 6.68789. Structure annealed in 53 s, f = 72.8921. Structure annealed in 52 s, f = 21.4633. Structure annealed in 53 s, f = 64.2752. Structure annealed in 52 s, f = 16.6017. Structure annealed in 53 s, f = 83.6165. Structure annealed in 45 s, f = 49.9293. Structure annealed in 46 s, f = 120.834. Structure annealed in 51 s, f = 5.88879. Structure annealed in 55 s, f = 64.2973. Structure annealed in 46 s, f = 27.7109. Structure annealed in 45 s, f = 79.1559. Structure annealed in 53 s, f = 10.4833. Structure annealed in 53 s, f = 12.3284. 100 structures finished in 622 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.48 19 0.0151 0.25 10 11.6 0.33 0 0.9331 4.55 2 4.31 24 0.0194 0.41 11 12.3 0.33 4 1.3229 6.03 3 4.84 15 0.0213 0.58 11 14.0 0.42 2 1.2114 8.77 4 5.16 24 0.0272 0.52 12 14.3 0.30 0 0.9886 3.92 5 5.89 32 0.0291 0.49 9 14.0 0.39 3 1.2481 6.51 6 6.60 32 0.0283 0.54 12 15.0 0.30 6 2.1721 21.51 7 6.69 39 0.0275 0.47 11 20.0 0.33 4 1.4395 7.09 8 7.16 28 0.0260 0.58 20 17.8 0.38 6 1.7966 10.14 9 7.20 43 0.0285 0.47 13 18.1 0.32 6 1.9178 10.00 10 7.82 35 0.0284 0.45 17 20.5 0.34 10 2.0134 9.22 11 7.83 30 0.0308 0.73 12 14.0 0.30 12 2.9159 17.56 12 8.55 41 0.0298 0.44 19 20.6 0.34 7 1.9517 11.19 13 9.32 36 0.0309 0.62 13 15.7 0.37 13 3.3488 22.66 14 9.53 46 0.0360 0.61 17 19.7 0.45 12 2.3665 14.21 15 10.48 47 0.0475 1.17 13 18.9 0.42 4 1.4383 6.65 16 10.49 37 0.0423 0.98 17 17.1 0.34 6 2.4981 19.04 17 10.68 46 0.0353 0.84 19 23.9 0.34 14 2.5047 12.49 18 11.05 33 0.0403 0.87 13 15.9 0.43 8 3.4302 33.96 19 11.57 36 0.0379 0.78 20 19.4 0.42 9 3.2216 32.16 20 11.62 43 0.0461 0.94 14 17.7 0.44 7 2.4169 18.84 Ave 8.01 34 0.0314 0.64 14 17.0 0.37 7 2.0568 13.83 +/- 2.46 9 0.0082 0.22 3 3.1 0.05 4 0.7569 8.44 Min 3.48 15 0.0151 0.25 9 11.6 0.30 0 0.9331 3.92 Max 11.62 47 0.0475 1.17 20 23.9 0.45 14 3.4302 33.96 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: 665 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. 1750 of 1750 peaks, 1750 of 1750 assignments selected. Volume of 1750 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1750 peaks. Distance bounds: -2.99 A: 200 11.4% 3.00-3.99 A: 758 43.3% 4.00-4.99 A: 710 40.6% 5.00-5.99 A: 81 4.6% 6.00- A: 0 0.0% All: 1750 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2719. *** WARNING: Inconsistent heavy atom assignment for peak 2720. *** WARNING: Assignment of peak 2749 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2759. *** WARNING: Inconsistent heavy atom assignment for peak 2760. *** WARNING: Inconsistent heavy atom assignment for peak 2761. *** WARNING: Inconsistent heavy atom assignment for peak 2762. *** WARNING: Inconsistent heavy atom assignment for peak 2763. *** WARNING: Inconsistent heavy atom assignment for peak 2764. *** WARNING: Inconsistent heavy atom assignment for peak 2765. Peak list "c13no.peaks" read, 2304 peaks, 1178 assignments. 2304 of 4054 peaks, 2304 of 4054 assignments selected. Volume of 2304 peaks set. Calibration constant for peak list 2: 9.57E+06 Upper limit set for 2304 peaks. Distance bounds: -2.99 A: 367 15.9% 3.00-3.99 A: 917 39.8% 4.00-4.99 A: 874 37.9% 5.00-5.99 A: 145 6.3% 6.00- A: 0 0.0% All: 2304 100.0% Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 562 peaks, 158 assignments. 562 of 4616 peaks, 562 of 4616 assignments selected. Volume of 562 peaks set. Calibration constant for peak list 3: 3.40E+06 Upper limit set for 562 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 237 42.2% 4.00-4.99 A: 248 44.1% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4616 of 4616 peaks, 4616 of 4616 assignments selected. 0 of 4616 peaks, 0 of 4616 assignments selected. Assignment of 4616 peaks deleted. 4616 of 4616 peaks, 4616 of 4616 assignments selected. Distance constraint file "cycle6.upl" read, 1255 upper limits, 1334 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1750 of 4616 peaks, 2108 of 5928 assignments selected. Peak list "n15no-cycle7.peaks" written, 1750 peaks, 1455 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1750 peaks, 1093 assignments. 2304 of 4616 peaks, 3054 of 5928 assignments selected. Peak list "c13no-cycle7.peaks" written, 2304 peaks, 2254 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2304 peaks, 1178 assignments. 562 of 4616 peaks, 766 of 5928 assignments selected. Peak list "c13ar-cycle7.peaks" written, 562 peaks, 343 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 562 peaks, 158 assignments. 2313 upper limits added, 5/93 at lower/upper bound, average 4.10 A. 519 duplicate distance constraints deleted. 121 ambiguous distance constraints replaced by 216 unambiguous ones. 613 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1276 upper limits, 1276 assignments. Distance bounds: -2.99 A: 27 2.1% 3.00-3.99 A: 492 38.6% 4.00-4.99 A: 513 40.2% 5.00-5.99 A: 244 19.1% 6.00- A: 0 0.0% All: 1276 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, 1276 upper limits, 1276 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 = 40.4215. Structure annealed in 52 s, f = 22.7877. Structure annealed in 53 s, f = 9.12861. Structure annealed in 53 s, f = 14.0050. Structure annealed in 52 s, f = 21.9829. Structure annealed in 53 s, f = 17.7111. Structure annealed in 52 s, f = 6.07119. Structure annealed in 52 s, f = 21.6880. Structure annealed in 45 s, f = 98.7435. Structure annealed in 43 s, f = 45.4797. Structure annealed in 53 s, f = 31.9255. Structure annealed in 54 s, f = 19.1480. Structure annealed in 52 s, f = 13.2022. Structure annealed in 51 s, f = 17.5667. Structure annealed in 51 s, f = 9.73963. Structure annealed in 53 s, f = 2.84162. Structure annealed in 54 s, f = 69.8861. Structure annealed in 55 s, f = 58.3860. Structure annealed in 41 s, f = 4.07401. Structure annealed in 42 s, f = 6.99890. Structure annealed in 52 s, f = 6.98133. Structure annealed in 53 s, f = 61.8050. Structure annealed in 54 s, f = 77.1312. Structure annealed in 51 s, f = 48.0199. Structure annealed in 51 s, f = 8.50458. Structure annealed in 53 s, f = 17.9932. Structure annealed in 53 s, f = 63.6051. Structure annealed in 57 s, f = 144.533. Structure annealed in 50 s, f = 22.8056. Structure annealed in 54 s, f = 19.9504. Structure annealed in 53 s, f = 36.2230. Structure annealed in 52 s, f = 2.34532. Structure annealed in 54 s, f = 45.5710. Structure annealed in 54 s, f = 37.5208. Structure annealed in 52 s, f = 3.69923. Structure annealed in 54 s, f = 65.1085. Structure annealed in 44 s, f = 21.0222. Structure annealed in 41 s, f = 2.34639. Structure annealed in 50 s, f = 3.72141. Structure annealed in 54 s, f = 40.4121. Structure annealed in 52 s, f = 44.6746. Structure annealed in 51 s, f = 21.9392. Structure annealed in 54 s, f = 35.4068. Structure annealed in 53 s, f = 34.7815. Structure annealed in 52 s, f = 12.6015. Structure annealed in 51 s, f = 6.00468. Structure annealed in 51 s, f = 16.9108. Structure annealed in 42 s, f = 11.2081. Structure annealed in 41 s, f = 18.3830. Structure annealed in 54 s, f = 13.6906. Structure annealed in 52 s, f = 11.6908. Structure annealed in 55 s, f = 151.410. Structure annealed in 55 s, f = 55.7918. Structure annealed in 54 s, f = 19.4925. Structure annealed in 51 s, f = 14.2240. Structure annealed in 51 s, f = 14.0332. Structure annealed in 50 s, f = 11.6840. Structure annealed in 51 s, f = 10.9167. Structure annealed in 53 s, f = 77.1456. Structure annealed in 51 s, f = 5.11323. Structure annealed in 52 s, f = 20.4794. Structure annealed in 52 s, f = 33.4067. Structure annealed in 57 s, f = 138.817. Structure annealed in 54 s, f = 15.9452. Structure annealed in 44 s, f = 12.7303. Structure annealed in 44 s, f = 38.2703. Structure annealed in 52 s, f = 44.1623. Structure annealed in 55 s, f = 48.0981. Structure annealed in 54 s, f = 24.5208. Structure annealed in 54 s, f = 75.6917. Structure annealed in 49 s, f = 7.18531. Structure annealed in 53 s, f = 53.2935. Structure annealed in 54 s, f = 12.9175. Structure annealed in 56 s, f = 56.0982. Structure annealed in 53 s, f = 8.30418. Structure annealed in 54 s, f = 31.6602. Structure annealed in 54 s, f = 22.1560. Structure annealed in 55 s, f = 97.1626. Structure annealed in 53 s, f = 17.6602. Structure annealed in 53 s, f = 4.39377. Structure annealed in 45 s, f = 85.6225. Structure annealed in 42 s, f = 4.74292. Structure annealed in 53 s, f = 3.21617. Structure annealed in 54 s, f = 85.6069. Structure annealed in 51 s, f = 51.1307. Structure annealed in 53 s, f = 59.7334. Structure annealed in 53 s, f = 27.9577. Structure annealed in 52 s, f = 18.0358. Structure annealed in 53 s, f = 17.2430. Structure annealed in 55 s, f = 110.017. Structure annealed in 54 s, f = 64.9251. Structure annealed in 52 s, f = 2.33144. Structure annealed in 52 s, f = 60.4562. Structure annealed in 43 s, f = 14.8364. Structure annealed in 43 s, f = 13.3076. Structure annealed in 50 s, f = 59.6801. Structure annealed in 44 s, f = 11.1180. Structure annealed in 52 s, f = 81.6217. Structure annealed in 43 s, f = 14.9779. Structure annealed in 52 s, f = 12.7404. 100 structures finished in 607 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.33 8 0.0128 0.23 4 8.4 0.31 1 0.8624 8.53 2 2.35 11 0.0153 0.40 5 8.7 0.30 0 0.6772 3.27 3 2.35 11 0.0143 0.27 6 7.7 0.30 2 0.9815 8.01 4 2.84 13 0.0150 0.22 6 9.6 0.30 3 1.1382 7.58 5 3.22 14 0.0160 0.27 6 11.1 0.30 3 1.2532 8.35 6 3.70 21 0.0173 0.28 8 11.4 0.29 3 1.4031 9.26 7 3.72 15 0.0180 0.40 12 11.5 0.30 1 1.0086 9.56 8 4.07 21 0.0217 0.39 8 12.7 0.28 1 0.9926 7.60 9 4.39 30 0.0242 0.38 8 12.4 0.31 2 1.2248 6.72 10 4.74 30 0.0252 0.34 11 11.4 0.32 4 1.5081 8.75 11 5.11 30 0.0252 0.41 9 13.6 0.37 4 1.4427 11.05 12 6.00 16 0.0269 0.76 8 10.7 0.31 2 2.5226 28.26 13 6.07 37 0.0317 0.71 8 16.2 0.31 3 1.3319 9.05 14 6.98 34 0.0308 0.46 12 17.8 0.30 6 2.0280 13.76 15 7.00 24 0.0295 0.78 8 13.4 0.47 5 2.4165 21.52 16 7.19 25 0.0361 0.66 15 13.2 0.46 2 1.0691 9.01 17 8.30 41 0.0365 1.02 10 16.8 0.43 10 2.2172 11.34 18 8.50 28 0.0342 0.75 15 16.4 0.30 6 2.5585 29.36 19 9.13 26 0.0374 0.99 14 13.5 0.43 7 2.6246 24.05 20 9.74 33 0.0376 0.84 15 18.5 0.33 10 2.6192 20.07 Ave 5.39 23 0.0253 0.53 9 12.7 0.34 4 1.5940 12.75 +/- 2.33 9 0.0084 0.25 3 3.0 0.06 3 0.6514 7.37 Min 2.33 8 0.0128 0.22 4 7.7 0.28 0 0.6772 3.27 Max 9.74 41 0.0376 1.02 15 18.5 0.47 10 2.6246 29.36 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: 652 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, 1276 upper limits, 1276 assignments. Chemical shift list "at5g39720.prot" read, 1509 chemical shifts. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1032. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Assignment of peak 1793 not found in chemical shift list. *** WARNING: Assignment of peak 1795 not found in chemical shift list. *** WARNING: Assignment of peak 1796 not found in chemical shift list. *** WARNING: Assignment of peak 1798 not found in chemical shift list. *** WARNING: Assignment of peak 1799 not found in chemical shift list. *** WARNING: Assignment of peak 1800 not found in chemical shift list. *** WARNING: Assignment of peak 1911 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1911. *** WARNING: Assignment of peak 1936 not found in chemical shift list. Peak list "n15no.peaks" read, 1750 peaks, 1093 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.2039 20 ******************** swapped 18 HIS HB2 HB3 0.3262 20 ******************** swapped 40 PRO HB2 HB3 0.2042 20 ******************** swapped 40 PRO HG2 HG3 0.6381 20 ******************** swapped 48 PRO HG2 HG3 0.3363 20 -------------------- as input 83 GLU HB2 HB3 0.5683 20 ******************** swapped 84 LEU HB2 HB3 0.3414 20 -------------------- as input 95 TYR HB2 HB3 0.5769 20 -------------------- as input 97 ARG HB2 HB3 0.3375 20 -------------------- as input 98 VAL QG1 QG2 5.2977 20 -------------------- as input 104 ARG HB2 HB3 0.8664 20 ******************** swapped 107 ASN HD21 HD22 0.7148 20 ******************** swapped 157 PRO HB2 HB3 0.6146 20 ******************** swapped 13 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1509 chemical shifts. Macro file "finalstereo.cya" written, 13 stereospecific assignments. Number of modified constraints: 1298 Distance constraint file "final.upl" written, 1298 upper limits, 1298 assignments. Distance bounds: -2.99 A: 36 2.8% 3.00-3.99 A: 511 39.4% 4.00-4.99 A: 533 41.1% 5.00-5.99 A: 218 16.8% 6.00- A: 0 0.0% All: 1298 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 13 stereospecific assignments defined. Distance constraint file "final.upl" read, 1298 upper limits, 1298 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 = 12.1394. Structure annealed in 55 s, f = 48.9965. Structure annealed in 56 s, f = 78.4118. Structure annealed in 56 s, f = 179.241. Structure annealed in 55 s, f = 3.85657. Structure annealed in 55 s, f = 23.3154. Structure annealed in 55 s, f = 49.3891. Structure annealed in 55 s, f = 22.8676. Structure annealed in 47 s, f = 43.2399. Structure annealed in 42 s, f = 1.89142. Structure annealed in 55 s, f = 92.9453. Structure annealed in 56 s, f = 67.5104. Structure annealed in 53 s, f = 9.83405. Structure annealed in 55 s, f = 46.1505. Structure annealed in 55 s, f = 14.8243. Structure annealed in 54 s, f = 58.8113. Structure annealed in 56 s, f = 27.4476. Structure annealed in 54 s, f = 53.1702. Structure annealed in 44 s, f = 7.41058. Structure annealed in 44 s, f = 75.7353. Structure annealed in 54 s, f = 111.898. Structure annealed in 56 s, f = 32.7602. Structure annealed in 55 s, f = 76.3818. Structure annealed in 54 s, f = 9.05237. Structure annealed in 53 s, f = 23.1518. Structure annealed in 55 s, f = 36.6016. Structure annealed in 53 s, f = 9.96250. Structure annealed in 53 s, f = 6.94147. Structure annealed in 52 s, f = 13.9260. Structure annealed in 55 s, f = 19.2869. Structure annealed in 58 s, f = 57.7906. Structure annealed in 53 s, f = 17.6116. Structure annealed in 56 s, f = 15.0937. Structure annealed in 56 s, f = 55.1512. Structure annealed in 53 s, f = 10.6150. Structure annealed in 54 s, f = 3.58995. Structure annealed in 42 s, f = 3.14862. Structure annealed in 46 s, f = 60.5864. Structure annealed in 55 s, f = 50.4721. Structure annealed in 55 s, f = 65.2324. Structure annealed in 56 s, f = 42.1758. Structure annealed in 55 s, f = 46.6425. Structure annealed in 55 s, f = 11.0779. Structure annealed in 55 s, f = 44.0694. Structure annealed in 53 s, f = 17.1288. Structure annealed in 54 s, f = 17.1385. Structure annealed in 45 s, f = 6.28882. Structure annealed in 55 s, f = 60.4427. Structure annealed in 45 s, f = 20.0034. Structure annealed in 52 s, f = 13.6550. Structure annealed in 56 s, f = 95.1165. Structure annealed in 55 s, f = 2.67470. Structure annealed in 56 s, f = 90.5342. Structure annealed in 57 s, f = 62.1526. Structure annealed in 55 s, f = 51.5014. Structure annealed in 54 s, f = 54.4695. Structure annealed in 53 s, f = 42.4348. Structure annealed in 53 s, f = 21.9658. Structure annealed in 54 s, f = 59.9694. Structure annealed in 53 s, f = 13.7037. Structure annealed in 53 s, f = 10.5693. Structure annealed in 56 s, f = 14.2030. Structure annealed in 56 s, f = 45.8773. Structure annealed in 57 s, f = 42.7714. Structure annealed in 44 s, f = 28.5825. Structure annealed in 46 s, f = 53.5295. Structure annealed in 51 s, f = 2.73537. Structure annealed in 53 s, f = 11.6975. Structure annealed in 52 s, f = 12.8192. Structure annealed in 55 s, f = 56.7141. Structure annealed in 55 s, f = 72.1422. Structure annealed in 56 s, f = 53.3433. Structure annealed in 55 s, f = 59.8293. Structure annealed in 57 s, f = 50.0258. Structure annealed in 52 s, f = 3.64403. Structure annealed in 53 s, f = 4.86038. Structure annealed in 53 s, f = 15.7648. Structure annealed in 53 s, f = 14.0137. Structure annealed in 52 s, f = 5.77799. Structure annealed in 43 s, f = 59.8170. Structure annealed in 53 s, f = 17.1482. Structure annealed in 53 s, f = 25.1307. Structure annealed in 57 s, f = 51.8575. Structure annealed in 44 s, f = 5.58376. Structure annealed in 53 s, f = 41.5299. Structure annealed in 54 s, f = 16.8035. Structure annealed in 54 s, f = 12.4993. Structure annealed in 55 s, f = 12.2461. Structure annealed in 54 s, f = 45.8301. Structure annealed in 55 s, f = 50.5871. Structure annealed in 55 s, f = 13.0598. Structure annealed in 52 s, f = 2.04123. Structure annealed in 44 s, f = 18.7364. Structure annealed in 53 s, f = 132.768. Structure annealed in 46 s, f = 33.5754. Structure annealed in 54 s, f = 100.155. Structure annealed in 53 s, f = 52.7930. Structure annealed in 53 s, f = 2.12506. Structure annealed in 54 s, f = 45.4021. Structure annealed in 53 s, f = 4.68134. 100 structures finished in 631 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.89 9 0.0100 0.27 5 6.4 0.30 1 0.7853 7.49 2 2.04 6 0.0085 0.27 6 7.0 0.33 1 0.8820 7.78 3 2.13 8 0.0111 0.39 6 7.4 0.28 0 0.6056 4.38 4 2.67 6 0.0107 0.37 8 7.9 0.33 1 0.8231 9.14 5 2.74 10 0.0090 0.20 10 8.7 0.37 0 0.6486 4.12 6 3.15 16 0.0166 0.44 5 9.2 0.30 0 0.8929 4.95 7 3.59 13 0.0161 0.55 7 10.7 0.34 0 0.8031 3.96 8 3.64 12 0.0175 0.68 12 8.4 0.30 1 0.7326 5.32 9 3.86 19 0.0164 0.38 7 10.5 0.41 2 1.1113 7.73 10 4.68 11 0.0184 0.66 7 11.3 0.31 2 1.8363 22.80 11 4.86 30 0.0223 0.66 4 11.5 0.33 3 1.6277 13.06 12 5.58 16 0.0223 0.58 5 8.3 0.26 10 2.6295 17.34 13 5.78 23 0.0273 0.98 6 9.7 0.39 4 1.6199 11.45 14 6.29 28 0.0218 0.66 11 15.4 0.46 5 1.5851 9.15 15 6.94 28 0.0297 0.92 6 11.5 0.56 2 1.1694 9.50 16 7.41 23 0.0269 0.66 8 11.2 0.30 15 3.0070 19.06 17 9.05 19 0.0320 1.20 8 11.6 0.42 10 2.7158 18.49 18 9.83 13 0.0294 1.01 13 11.7 0.41 11 3.4102 20.95 19 9.96 33 0.0347 1.25 12 15.3 0.36 8 2.2471 16.47 20 10.57 31 0.0415 1.53 18 12.4 0.39 6 1.5560 10.07 Ave 5.33 18 0.0211 0.68 8 10.3 0.36 4 1.5344 11.16 +/- 2.75 9 0.0091 0.35 3 2.4 0.07 4 0.8349 5.86 Min 1.89 6 0.0085 0.20 4 6.4 0.26 0 0.6056 3.96 Max 10.57 33 0.0415 1.53 18 15.4 0.56 15 3.4102 22.80 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 ------ --- --- --- --- 1 118 23 9 3 (TYR 60, LYS 121, GLU 129) 2 117 32 3 1 (LYS 121) 3 112 30 6 5 (PHE 26, GLU 94, LYS 121, ASP 123, MET 126) 4 115 31 7 0 5 120 22 10 1 (ASP 172) 6 111 33 4 5 (LEU 8, LEU 17, LEU 55, LYS 121, ASP 123) 7 109 35 2 7 (ASP 13, PHE 26, ARG 54, LEU 55, MET 126, GLU 129, GLU 171) 8 113 32 5 3 (ASP 13, ARG 58, LYS 121) 9 124 22 7 0 10 106 39 6 2 (ASP 13, HIS 167) 11 100 42 8 3 (HIS 4, SER 14, LYS 121) 12 109 31 10 3 (PHE 26, ARG 54, LYS 121) 13 109 37 4 3 (GLU 94, GLN 160, SER 166) 14 101 46 5 1 (ASP 13) 15 110 38 4 1 (ASP 172) 16 109 40 2 2 (PHE 26, LYS 155) 17 111 34 6 2 (TYR 60, LYS 121) 18 114 32 6 1 (PHE 26) 19 107 39 3 4 (PHE 26, GLU 94, LYS 121, ASP 172) 20 111 38 2 2 (LEU 55, LYS 121) all 72.7% 22.1% 3.6% 1.6% Postscript file "rama.ps" written. Computation time for final structure calculation: 672 s Total computation time: 6047 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 06-Aug-2005 03:59:53