Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 31-Aug-2005 23:49:46 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HZ ARG 54 HA QB QG QD LEU 55 HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 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 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 HZ GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 HG3 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 H HA QB HIS 167 H HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 231 missing chemical shifts, completeness 76.0%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 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 1100 0.006 0.006 0.045 0.014 6 0.030 2 1156 0.000 0.000 0.792 0.024 2 0.030 3 1156 0.007 -3.004 881.052 51.835 7 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H GLY 49 8.568 8.565 0.045 13 QE PHE 53 7.143 7.173 0.030 1 H ARG 58 8.176 8.137 0.039 2 H THR 80 9.451 9.453 0.032 13 N GLY 92 93.314 134.724 41.410 1 N THR 99 118.766 118.766 10.020 5 N THR 115 114.911 114.911 6.659 11 H THR 115 9.021 9.020 0.792 15 HA THR 115 4.493 4.520 0.032 2 H CYS 153 7.888 7.887 0.040 10 10 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 141 1 0.032 HA THR 115 141 2 -0.792 H THR 115 141 3 6.659 N THR 115 373 1 -0.040 H CYS 153 388 3 -881.052 N SER 12 389 3 -881.052 N SER 12 492 1 -0.032 H THR 80 737 1 -0.045 H GLY 49 910 1 0.030 QE PHE 53 1185 3 -10.020 N THR 99 1429 3 -880.796 N SER 12 1430 3 -880.796 N SER 12 1524 3 41.410 N GLY 92 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 15 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1204 0.003 0.003 0.670 0.024 24 0.030 2 1610 -0.004 -0.006 0.384 0.019 19 0.030 3 1610 -0.027 -0.159 961.117 24.348 60 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H SER 14 8.188 8.154 0.034 1 CB SER 14 63.879 64.213 0.334 2 H TYR 23 7.056 7.023 0.033 1 QD PHE 26 6.900 6.946 0.046 1 H GLN 27 6.971 6.972 0.047 3 CB MET 35 33.451 33.775 0.324 4 H ASP 37 8.469 8.443 0.049 5 HG3 ARG 38 1.786 1.402 0.384 2 CB SER 44 63.879 64.213 0.334 5 QD1 LEU 47 -0.211 -0.242 0.031 22 H PHE 50 7.286 7.254 0.051 4 H LYS 68 8.300 8.273 0.032 2 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 H ASP 88 8.780 8.770 0.031 5 CB VAL 90 32.156 31.832 0.324 6 CG1 VAL 100 19.041 60.318 41.277 13 H ILE 102 8.657 8.658 0.043 7 CG2 VAL 103 20.528 20.850 0.322 12 CB ARG 104 32.144 31.832 0.312 9 CG1 VAL 113 21.665 62.908 41.243 7 QD TYR 116 6.848 6.816 0.032 1 CA GLY 128 45.751 45.104 0.647 2 HB2 PHE 132 3.127 3.130 0.259 4 HG2 GLU 134 2.167 2.049 0.118 2 HG3 GLU 134 2.049 2.167 0.118 1 QD PHE 147 6.961 7.631 0.670 1 H MET 151 8.216 8.190 0.053 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 32 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 120 1 -0.051 H LEU 76 232 1 -0.049 H ASP 37 329 1 -0.047 H GLN 27 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 2 0.259 HB2 PHE 132 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.046 H MET 151 1251 1 -0.051 H GLY 161 1299 1 -0.043 H PHE 50 1299 2 -0.031 QD1 LEU 47 1300 2 -0.031 QD1 LEU 47 1309 2 -0.031 QD1 LEU 47 1310 2 -0.031 QD1 LEU 47 1315 2 -0.031 QD1 LEU 47 1320 2 -0.031 QD1 LEU 47 1321 1 -0.031 QD1 LEU 47 1322 2 -0.031 QD1 LEU 47 1323 2 -0.031 QD1 LEU 47 1330 3 0.334 CB SER 14 1332 1 -0.034 H SER 14 1332 3 0.334 CB SER 14 1344 1 -0.033 H TYR 23 1422 1 0.046 QD PHE 26 1527 1 -0.031 QD1 LEU 47 1529 1 -0.051 H PHE 50 1535 2 -0.031 QD1 LEU 47 1567 1 -0.031 QD1 LEU 47 1674 1 -0.032 QD TYR 116 1779 1 -0.031 QD1 LEU 47 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 1978 1 -0.031 QD1 LEU 47 2071 1 0.670 QD PHE 147 2141 2 -0.031 QD1 LEU 47 2142 2 -0.031 QD1 LEU 47 2143 2 -0.031 QD1 LEU 47 2144 2 -0.031 QD1 LEU 47 2243 1 -0.031 QD1 LEU 47 2331 3 0.423 CG2 VAL 71 2416 3 0.334 CB SER 44 2417 3 0.334 CB SER 44 2418 3 0.334 CB SER 44 2419 3 0.334 CB SER 44 2420 3 0.334 CB SER 44 2429 1 -0.053 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 2521 3 -0.324 CA ASN 86 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 2730 2 -0.118 HG2 GLU 134 2731 2 0.118 HG3 GLU 134 2732 2 -0.118 HG2 GLU 134 2805 3 41.243 CG1 VAL 113 2807 3 41.243 CG1 VAL 113 2808 3 41.243 CG1 VAL 113 2809 3 41.243 CG1 VAL 113 2815 3 41.243 CG1 VAL 113 2821 3 41.277 CG1 VAL 100 2864 3 0.324 CB MET 35 2865 3 0.324 CB MET 35 2866 3 0.324 CB MET 35 2867 3 0.324 CB MET 35 3029 3 0.322 CG2 VAL 103 3034 3 0.322 CG2 VAL 103 3035 3 0.322 CG2 VAL 103 3036 3 0.322 CG2 VAL 103 3037 3 0.322 CG2 VAL 103 3038 3 0.322 CG2 VAL 103 3039 3 0.322 CG2 VAL 103 3041 3 0.322 CG2 VAL 103 3042 3 0.322 CG2 VAL 103 3043 3 0.322 CG2 VAL 103 3044 3 0.322 CG2 VAL 103 3045 3 0.322 CG2 VAL 103 3078 2 -0.384 HG3 ARG 38 3080 2 -0.384 HG3 ARG 38 3090 3 -0.312 CB ARG 104 3091 3 -0.312 CB ARG 104 3097 3 -0.312 CB ARG 104 3098 3 -0.312 CB ARG 104 3099 3 -0.312 CB ARG 104 3100 3 -0.312 CB ARG 104 3101 3 -0.312 CB ARG 104 3104 3 -0.324 CB VAL 90 3108 3 -0.324 CB VAL 90 3109 3 -0.324 CB VAL 90 3110 3 -0.324 CB VAL 90 3111 3 -0.324 CB VAL 90 103 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 168 0.006 0.004 0.029 0.014 0 0.030 2 167 -0.007 -0.007 0.033 0.009 1 0.030 3 167 0.000 -0.009 0.396 0.061 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HE1 HIS 18 7.568 7.549 0.033 3 CE1 PHE 53 131.523 131.127 0.396 5 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 13 2 -0.033 HE1 HIS 18 207 3 -0.396 CE1 PHE 53 208 3 -0.396 CE1 PHE 53 209 3 -0.396 CE1 PHE 53 695 3 -0.396 CE1 PHE 53 5 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 10 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 10 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 12 s, f = 4.93047. Structure minimized in 8 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 9 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 12 s, f = 4.30076. Structure minimized in 8 s, f = 5.88196. Structure minimized in 10 s, f = 3.38737. Structure minimized in 9 s, f = 5.70239. Structure minimized in 9 s, f = 6.90284. Structure minimized in 9 s, f = 5.33198. Structure minimized in 9 s, f = 4.60211. Structure minimized in 9 s, f = 3.96525. Structure minimized in 9 s, f = 7.55301. Structure minimized in 9 s, f = 3.68993. Structure minimized in 8 s, f = 4.11759. Structure minimized in 8 s, f = 3.83712. Structure minimized in 8 s, f = 2.02048. Structure minimized in 12 s, f = 5.51905. Structure minimized in 8 s, f = 3.25900. Structure minimized in 9 s, f = 4.14591. Structure minimized in 10 s, f = 4.16823. Structure minimized in 8 s, f = 4.04143. Structure minimized in 10 s, f = 4.26790. Structure minimized in 11 s, f = 3.50322. Structure minimized in 8 s, f = 4.14277. Structure minimized in 8 s, f = 3.90838. Structure minimized in 8 s, f = 5.69480. Structure minimized in 8 s, f = 2.75139. Structure minimized in 11 s, f = 5.95742. Structure minimized in 9 s, f = 6.19448. Structure minimized in 9 s, f = 7.10773. Structure minimized in 8 s, f = 7.48382. Structure minimized in 9 s, f = 4.90858. Structure minimized in 10 s, f = 10.0391. Structure minimized in 9 s, f = 4.57955. Structure minimized in 10 s, f = 3.60227. Structure minimized in 9 s, f = 2.80180. Structure minimized in 9 s, f = 4.18223. Structure minimized in 9 s, f = 4.80292. Structure minimized in 9 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 7 s, f = 5.63891. Structure minimized in 8 s, f = 2.86160. Structure minimized in 10 s, f = 1.96088. Structure minimized in 9 s, f = 5.42348. Structure minimized in 10 s, f = 3.79031. Structure minimized in 10 s, f = 3.12724. Structure minimized in 8 s, f = 3.88168. Structure minimized in 6 s, f = 4.20298. Structure minimized in 8 s, f = 3.88881. Structure minimized in 11 s, f = 3.40429. Structure minimized in 9 s, f = 6.32657. Structure minimized in 9 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 9 s, f = 3.29752. Structure minimized in 8 s, f = 4.95912. Structure minimized in 9 s, f = 2.14640. Structure minimized in 9 s, f = 2.30968. Structure minimized in 7 s, f = 2.99313. Structure minimized in 9 s, f = 7.07933. Structure minimized in 8 s, f = 5.06285. Structure minimized in 9 s, f = 4.48616. Structure minimized in 8 s, f = 3.88759. Structure minimized in 12 s, f = 7.27520. Structure minimized in 8 s, f = 4.28078. Structure minimized in 9 s, f = 3.78410. Structure minimized in 10 s, f = 3.52276. Structure minimized in 9 s, f = 6.54138. Structure minimized in 8 s, f = 2.97963. Structure minimized in 9 s, f = 3.62814. Structure minimized in 8 s, f = 3.64068. Structure minimized in 9 s, f = 3.80486. Structure minimized in 10 s, f = 4.59466. Structure minimized in 9 s, f = 4.03489. Structure minimized in 9 s, f = 4.92435. Structure minimized in 8 s, f = 2.31819. Structure minimized in 10 s, f = 6.71669. Structure minimized in 8 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 7 s, f = 2.48176. Structure minimized in 9 s, f = 2.71148. Structure minimized in 8 s, f = 6.65035. Structure minimized in 11 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 9 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 8 s, f = 4.88813. Structure minimized in 8 s, f = 4.56369. 100 structures finished in 111 s (1 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27674 distance constraints added. - noeassign: distance select "** level=0" 8829 of 27674 distance constraints, 8829 of 27674 assignments selected. - noeassign: distance select "+ ** limit=..5.0 level=1" 10093 of 27674 distance constraints, 10093 of 27674 assignments selected. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 10093 upper limits, 10093 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. - calibration: peaks select "** list=1" 1763 of 1763 peaks, 1763 of 1763 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1763 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. - calibration: peaks select "** list=2" 2608 of 4371 peaks, 2608 of 4371 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2608 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. - calibration: peaks select "** list=3" 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% - calibration: peaks select ** 4933 of 4933 peaks, 4933 of 4933 assignments selected. - noeassign: peaks select none 0 of 4933 peaks, 0 of 4933 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4933 peaks deleted. - noeassign: peaks select "! *, *" 4933 of 4933 peaks, 4933 of 4933 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 2890 upper limits added, 9/18 at lower/upper bound, average 3.98 A. - noeassign: distance unique 211 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 707 of 2679 distance constraints, 1843 of 5828 assignments selected. - noeassign: distance combine sort=individual equal 707 constraints: 3 unchanged, 704 combined, 0 deleted. - noeassign: distance select "*, *" 2679 of 2679 distance constraints, 7662 of 7662 assignments selected. - noeassign: distance multiple 786 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1893 upper limits, 6213 assignments. - noeassign: caltab Distance bounds: -2.99 A: 68 3.6% 3.00-3.99 A: 1221 64.5% 4.00-4.99 A: 568 30.0% 5.00-5.99 A: 35 1.8% 6.00- A: 0 0.0% All: 1893 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 1893 upper limits, 6213 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 98 s, f = 344.318. Structure annealed in 101 s, f = 474.042. Structure annealed in 102 s, f = 267.628. Structure annealed in 101 s, f = 268.318. Structure annealed in 99 s, f = 389.604. Structure annealed in 96 s, f = 178.911. Structure annealed in 101 s, f = 453.019. Structure annealed in 102 s, f = 405.167. Structure annealed in 80 s, f = 217.069. Structure annealed in 82 s, f = 286.232. Structure annealed in 99 s, f = 349.927. Structure annealed in 96 s, f = 126.741. Structure annealed in 95 s, f = 341.705. Structure annealed in 99 s, f = 454.360. Structure annealed in 101 s, f = 415.137. Structure annealed in 102 s, f = 373.956. Structure annealed in 101 s, f = 328.836. Structure annealed in 104 s, f = 413.151. Structure annealed in 79 s, f = 162.538. Structure annealed in 78 s, f = 236.148. Structure annealed in 97 s, f = 348.141. Structure annealed in 95 s, f = 232.624. Structure annealed in 100 s, f = 296.938. Structure annealed in 94 s, f = 306.798. Structure annealed in 101 s, f = 331.810. Structure annealed in 100 s, f = 278.871. Structure annealed in 99 s, f = 303.109. Structure annealed in 99 s, f = 234.463. Structure annealed in 95 s, f = 298.773. Structure annealed in 96 s, f = 273.089. Structure annealed in 96 s, f = 279.753. Structure annealed in 99 s, f = 236.155. Structure annealed in 98 s, f = 408.522. Structure annealed in 103 s, f = 323.766. Structure annealed in 102 s, f = 322.262. Structure annealed in 100 s, f = 295.439. Structure annealed in 81 s, f = 366.961. Structure annealed in 81 s, f = 455.072. Structure annealed in 97 s, f = 424.475. Structure annealed in 98 s, f = 272.970. Structure annealed in 98 s, f = 268.001. Structure annealed in 98 s, f = 381.627. Structure annealed in 101 s, f = 200.018. Structure annealed in 104 s, f = 560.103. Structure annealed in 100 s, f = 367.032. Structure annealed in 99 s, f = 249.410. Structure annealed in 80 s, f = 452.450. Structure annealed in 80 s, f = 210.560. Structure annealed in 94 s, f = 272.682. Structure annealed in 98 s, f = 325.319. Structure annealed in 98 s, f = 335.982. Structure annealed in 100 s, f = 412.111. Structure annealed in 100 s, f = 197.464. Structure annealed in 97 s, f = 272.566. Structure annealed in 100 s, f = 355.851. Structure annealed in 98 s, f = 367.713. Structure annealed in 97 s, f = 336.853. Structure annealed in 96 s, f = 380.194. Structure annealed in 93 s, f = 297.326. Structure annealed in 97 s, f = 349.923. Structure annealed in 101 s, f = 233.386. Structure annealed in 101 s, f = 345.239. Structure annealed in 99 s, f = 219.914. Structure annealed in 100 s, f = 198.028. Structure annealed in 81 s, f = 405.303. Structure annealed in 78 s, f = 367.247. Structure annealed in 97 s, f = 248.128. Structure annealed in 99 s, f = 411.971. Structure annealed in 95 s, f = 295.259. Structure annealed in 98 s, f = 325.400. Structure annealed in 101 s, f = 376.560. Structure annealed in 100 s, f = 262.180. Structure annealed in 101 s, f = 336.856. Structure annealed in 104 s, f = 436.317. Structure annealed in 95 s, f = 322.652. Structure annealed in 99 s, f = 338.183. Structure annealed in 97 s, f = 196.496. Structure annealed in 100 s, f = 385.093. Structure annealed in 78 s, f = 332.787. Structure annealed in 77 s, f = 207.233. Structure annealed in 101 s, f = 230.825. Structure annealed in 101 s, f = 324.831. Structure annealed in 100 s, f = 395.406. Structure annealed in 101 s, f = 351.782. Structure annealed in 95 s, f = 160.422. Structure annealed in 100 s, f = 489.888. Structure annealed in 95 s, f = 461.077. Structure annealed in 100 s, f = 522.088. Structure annealed in 101 s, f = 426.429. Structure annealed in 104 s, f = 496.948. Structure annealed in 101 s, f = 391.376. Structure annealed in 98 s, f = 278.572. Structure annealed in 82 s, f = 527.845. Structure annealed in 79 s, f = 164.887. Structure annealed in 98 s, f = 315.034. Structure annealed in 99 s, f = 284.808. Structure annealed in 98 s, f = 257.770. Structure annealed in 92 s, f = 462.299. Structure annealed in 94 s, f = 129.763. Structure annealed in 97 s, f = 332.488. 100 structures finished in 1123 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 126.74 2 0.0796 1.78 120 92.8 0.64 64 7.1657 29.63 2 129.76 2 0.0803 1.74 117 85.9 0.66 67 8.2675 36.25 3 160.42 5 0.0827 2.15 154 92.3 0.63 6611.9927 68.01 4 162.54 5 0.0929 3.46 128 93.0 0.57 68 8.6455 38.06 5 164.89 9 0.0963 2.59 122 92.1 0.70 62 7.7482 39.88 6 178.91 5 0.0918 3.41 147 98.4 0.58 7511.6331 65.73 7 196.50 8 0.0988 2.28 184 119.2 1.18 77 8.5566 38.57 8 197.46 7 0.1003 2.45 135 100.8 0.73 7611.1341 62.17 9 198.03 3 0.0891 2.38 174 115.1 0.75 9313.8247 50.61 10 200.02 7 0.0964 2.86 166 107.7 0.58 8912.3824 48.61 11 207.23 8 0.1017 2.23 174 111.1 0.72 8710.6828 47.33 12 210.56 8 0.1013 2.16 189 122.6 0.74 8410.5915 49.19 13 217.07 6 0.0973 3.34 186 118.4 0.65 8113.8772 89.21 14 219.91 9 0.1012 2.26 198 124.1 0.88 9112.2099 46.85 15 230.82 9 0.1082 3.19 204 123.7 0.72 8511.4755 55.01 16 232.62 7 0.1037 2.21 205 126.2 0.67 10312.8252 46.99 17 233.39 8 0.1023 3.03 215 128.1 0.67 8513.1796 76.76 18 234.43 11 0.1060 3.05 214 129.7 0.62 8411.5865 48.09 19 236.15 9 0.1076 4.17 228 138.0 0.87 8510.1809 41.25 20 236.15 7 0.1021 4.54 211 132.0 1.04 8612.8280 61.57 Ave 198.68 7 0.0970 2.76 174 112.5 0.73 8011.0394 51.99 +/- 33.70 2 0.0083 0.74 35 15.6 0.15 11 1.9773 14.39 Min 126.74 2 0.0796 1.74 117 85.9 0.57 62 7.1657 29.63 Max 236.15 11 0.1082 4.54 228 138.0 1.18 10313.8772 89.21 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: 1177 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. 1763 of 1763 peaks, 1763 of 1763 assignments selected. Volume of 1763 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. 2608 of 4371 peaks, 2608 of 4371 assignments selected. Volume of 2608 peaks set. Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4933 of 4933 peaks, 4933 of 4933 assignments selected. 0 of 4933 peaks, 0 of 4933 assignments selected. Assignment of 4933 peaks deleted. 4933 of 4933 peaks, 4933 of 4933 assignments selected. Distance constraint file "cycle1.upl" read, 1893 upper limits, 6213 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3027 upper limits added, 10/20 at lower/upper bound, average 3.98 A. 578 duplicate distance constraints deleted. 707 of 2449 distance constraints, 839 of 3055 assignments selected. 707 constraints: 3 unchanged, 704 combined, 0 deleted. 2449 of 2449 distance constraints, 3887 of 3887 assignments selected. 664 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1785 upper limits, 3044 assignments. Distance bounds: -2.99 A: 78 4.4% 3.00-3.99 A: 1163 65.2% 4.00-4.99 A: 517 29.0% 5.00-5.99 A: 27 1.5% 6.00- A: 0 0.0% All: 1785 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 1785 upper limits, 3044 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 74 s, f = 54.0620. Structure annealed in 76 s, f = 50.3266. Structure annealed in 77 s, f = 44.7858. Structure annealed in 78 s, f = 59.3367. Structure annealed in 75 s, f = 55.4864. Structure annealed in 74 s, f = 53.7119. Structure annealed in 79 s, f = 182.124. Structure annealed in 77 s, f = 49.1357. Structure annealed in 63 s, f = 54.5746. Structure annealed in 61 s, f = 78.4929. Structure annealed in 75 s, f = 54.7890. Structure annealed in 75 s, f = 57.6997. Structure annealed in 75 s, f = 55.6325. Structure annealed in 74 s, f = 74.5551. Structure annealed in 79 s, f = 75.3014. Structure annealed in 75 s, f = 49.5711. Structure annealed in 75 s, f = 51.8871. Structure annealed in 78 s, f = 56.2900. Structure annealed in 62 s, f = 54.2281. Structure annealed in 64 s, f = 59.7310. Structure annealed in 80 s, f = 234.448. Structure annealed in 76 s, f = 49.0283. Structure annealed in 72 s, f = 105.810. Structure annealed in 72 s, f = 47.8451. Structure annealed in 79 s, f = 222.288. Structure annealed in 76 s, f = 51.3843. Structure annealed in 78 s, f = 44.4806. Structure annealed in 79 s, f = 74.2289. Structure annealed in 72 s, f = 54.2409. Structure annealed in 74 s, f = 93.1675. Structure annealed in 77 s, f = 196.539. Structure annealed in 75 s, f = 54.9658. Structure annealed in 74 s, f = 50.9926. Structure annealed in 78 s, f = 57.3723. Structure annealed in 75 s, f = 54.2952. Structure annealed in 77 s, f = 45.4682. Structure annealed in 64 s, f = 45.5675. Structure annealed in 65 s, f = 194.667. Structure annealed in 75 s, f = 83.0630. Structure annealed in 75 s, f = 180.998. Structure annealed in 80 s, f = 163.954. Structure annealed in 75 s, f = 49.3782. Structure annealed in 72 s, f = 44.2829. Structure annealed in 78 s, f = 61.6464. Structure annealed in 74 s, f = 44.5333. Structure annealed in 76 s, f = 50.0992. Structure annealed in 72 s, f = 50.1676. Structure annealed in 75 s, f = 68.6550. Structure annealed in 76 s, f = 46.9586. Structure annealed in 62 s, f = 45.3025. Structure annealed in 74 s, f = 50.5107. Structure annealed in 63 s, f = 60.1136. Structure annealed in 75 s, f = 57.9890. Structure annealed in 77 s, f = 84.4972. Structure annealed in 77 s, f = 47.9492. Structure annealed in 77 s, f = 50.8867. Structure annealed in 74 s, f = 56.0692. Structure annealed in 74 s, f = 57.6313. Structure annealed in 77 s, f = 201.117. Structure annealed in 74 s, f = 43.4002. Structure annealed in 75 s, f = 51.9848. Structure annealed in 76 s, f = 52.9897. Structure annealed in 77 s, f = 45.0167. Structure annealed in 73 s, f = 56.3701. Structure annealed in 62 s, f = 49.7466. Structure annealed in 65 s, f = 229.745. Structure annealed in 78 s, f = 196.084. Structure annealed in 73 s, f = 53.9067. Structure annealed in 79 s, f = 142.877. Structure annealed in 79 s, f = 201.103. Structure annealed in 77 s, f = 137.957. Structure annealed in 80 s, f = 191.109. Structure annealed in 79 s, f = 172.978. Structure annealed in 79 s, f = 92.6960. Structure annealed in 77 s, f = 107.015. Structure annealed in 73 s, f = 55.6303. Structure annealed in 74 s, f = 50.8083. Structure annealed in 77 s, f = 149.285. Structure annealed in 78 s, f = 106.671. Structure annealed in 76 s, f = 55.1919. Structure annealed in 79 s, f = 73.0616. Structure annealed in 76 s, f = 50.5130. Structure annealed in 63 s, f = 82.8300. Structure annealed in 64 s, f = 52.5982. Structure annealed in 74 s, f = 54.7829. Structure annealed in 75 s, f = 47.2189. Structure annealed in 76 s, f = 57.2169. Structure annealed in 74 s, f = 54.9268. Structure annealed in 75 s, f = 46.8004. Structure annealed in 74 s, f = 69.7265. Structure annealed in 78 s, f = 61.3715. Structure annealed in 79 s, f = 72.0016. Structure annealed in 74 s, f = 55.9856. Structure annealed in 74 s, f = 77.4375. Structure annealed in 61 s, f = 81.8125. Structure annealed in 73 s, f = 55.1768. Structure annealed in 74 s, f = 124.261. Structure annealed in 64 s, f = 54.8369. Structure annealed in 62 s, f = 47.9681. Structure annealed in 62 s, f = 56.6915. 100 structures finished in 889 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 43.40 1 0.0706 1.17 39 36.4 0.35 18 2.7322 14.92 2 44.28 5 0.0707 1.17 38 35.8 0.41 17 2.9767 12.68 3 44.48 3 0.0701 1.34 34 35.5 0.48 31 3.4443 17.34 4 44.53 4 0.0699 1.18 40 37.0 0.38 29 3.6488 15.93 5 44.79 5 0.0721 1.23 29 36.6 0.35 25 3.0674 12.14 6 45.02 4 0.0713 1.27 35 36.9 0.50 27 3.0775 10.49 7 45.30 4 0.0719 1.40 36 36.0 0.44 21 3.2276 15.64 8 45.47 5 0.0716 1.17 34 39.7 0.45 20 3.0507 13.65 9 45.57 3 0.0712 1.05 34 36.8 0.47 27 3.4975 16.69 10 46.80 4 0.0735 1.24 31 37.3 0.38 25 3.2684 15.31 11 46.96 3 0.0734 1.03 31 36.3 0.44 26 3.4232 14.58 12 47.22 4 0.0735 1.22 34 36.7 0.36 27 3.2948 12.39 13 47.85 3 0.0764 1.17 31 33.3 0.33 21 3.0040 12.25 14 47.95 4 0.0746 1.29 34 35.7 0.42 23 3.3886 19.82 15 47.97 5 0.0750 1.22 32 38.0 0.37 23 3.0571 11.61 16 49.03 4 0.0753 1.28 34 39.0 0.40 25 3.3398 15.07 17 49.14 8 0.0760 1.33 30 38.0 0.36 27 3.3032 14.47 18 49.38 5 0.0755 1.31 35 38.8 0.40 22 3.1149 19.55 19 49.57 2 0.0759 1.24 29 39.1 0.41 20 3.2316 13.37 20 49.75 5 0.0757 1.20 39 39.7 0.39 20 2.9225 14.55 Ave 46.72 4 0.0732 1.23 34 37.1 0.40 24 3.2035 14.62 +/- 1.98 1 0.0022 0.09 3 1.6 0.04 4 0.2176 2.40 Min 43.40 1 0.0699 1.03 29 33.3 0.33 17 2.7322 10.49 Max 49.75 8 0.0764 1.40 40 39.7 0.50 31 3.6488 19.82 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: 935 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. 1763 of 1763 peaks, 1763 of 1763 assignments selected. Volume of 1763 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. 2608 of 4371 peaks, 2608 of 4371 assignments selected. Volume of 2608 peaks set. Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4933 of 4933 peaks, 4933 of 4933 assignments selected. 0 of 4933 peaks, 0 of 4933 assignments selected. Assignment of 4933 peaks deleted. 4933 of 4933 peaks, 4933 of 4933 assignments selected. Distance constraint file "cycle2.upl" read, 1785 upper limits, 3044 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2945 upper limits added, 10/20 at lower/upper bound, average 3.97 A. 629 duplicate distance constraints deleted. 646 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1670 upper limits, 1940 assignments. Distance bounds: -2.99 A: 55 3.3% 3.00-3.99 A: 819 49.0% 4.00-4.99 A: 720 43.1% 5.00-5.99 A: 76 4.6% 6.00- A: 0 0.0% All: 1670 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 1670 upper limits, 1940 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 70 s, f = 63.8193. Structure annealed in 70 s, f = 62.8375. Structure annealed in 70 s, f = 69.3810. Structure annealed in 71 s, f = 72.6676. Structure annealed in 68 s, f = 66.5013. Structure annealed in 69 s, f = 85.4098. Structure annealed in 70 s, f = 69.1796. Structure annealed in 71 s, f = 88.2979. Structure annealed in 58 s, f = 162.229. Structure annealed in 55 s, f = 184.322. Structure annealed in 70 s, f = 108.993. Structure annealed in 68 s, f = 77.2570. Structure annealed in 70 s, f = 110.019. Structure annealed in 75 s, f = 308.364. Structure annealed in 69 s, f = 70.7724. Structure annealed in 73 s, f = 74.5615. Structure annealed in 76 s, f = 583.220. Structure annealed in 69 s, f = 106.030. Structure annealed in 60 s, f = 288.371. Structure annealed in 58 s, f = 105.238. Structure annealed in 72 s, f = 508.736. Structure annealed in 70 s, f = 78.5115. Structure annealed in 67 s, f = 72.9512. Structure annealed in 70 s, f = 83.3692. Structure annealed in 71 s, f = 70.9606. Structure annealed in 70 s, f = 71.7688. Structure annealed in 73 s, f = 80.9284. Structure annealed in 70 s, f = 67.5117. Structure annealed in 68 s, f = 65.5158. Structure annealed in 69 s, f = 75.9476. Structure annealed in 68 s, f = 80.1369. Structure annealed in 68 s, f = 71.9059. Structure annealed in 69 s, f = 64.8836. Structure annealed in 71 s, f = 65.9228. Structure annealed in 70 s, f = 72.9254. Structure annealed in 69 s, f = 72.4764. Structure annealed in 59 s, f = 299.298. Structure annealed in 55 s, f = 64.8384. Structure annealed in 71 s, f = 204.327. Structure annealed in 69 s, f = 73.7964. Structure annealed in 70 s, f = 66.9391. Structure annealed in 71 s, f = 245.888. Structure annealed in 72 s, f = 84.0158. Structure annealed in 70 s, f = 65.2572. Structure annealed in 70 s, f = 69.7036. Structure annealed in 71 s, f = 70.3968. Structure annealed in 74 s, f = 524.011. Structure annealed in 57 s, f = 120.730. Structure annealed in 67 s, f = 68.8582. Structure annealed in 70 s, f = 72.1387. Structure annealed in 69 s, f = 65.8053. Structure annealed in 58 s, f = 62.4808. Structure annealed in 71 s, f = 75.3538. Structure annealed in 71 s, f = 74.6429. Structure annealed in 72 s, f = 78.9492. Structure annealed in 71 s, f = 70.2491. Structure annealed in 70 s, f = 256.491. Structure annealed in 70 s, f = 73.7997. Structure annealed in 67 s, f = 70.1176. Structure annealed in 66 s, f = 67.6348. Structure annealed in 69 s, f = 73.0140. Structure annealed in 71 s, f = 82.8015. Structure annealed in 73 s, f = 89.9830. Structure annealed in 71 s, f = 73.2002. Structure annealed in 56 s, f = 69.4219. Structure annealed in 58 s, f = 69.7475. Structure annealed in 69 s, f = 72.8685. Structure annealed in 72 s, f = 275.723. Structure annealed in 68 s, f = 65.4180. Structure annealed in 71 s, f = 73.0210. Structure annealed in 71 s, f = 70.1877. Structure annealed in 67 s, f = 115.116. Structure annealed in 76 s, f = 603.762. Structure annealed in 71 s, f = 96.8463. Structure annealed in 68 s, f = 113.488. Structure annealed in 72 s, f = 156.651. Structure annealed in 72 s, f = 187.766. Structure annealed in 68 s, f = 75.2837. Structure annealed in 70 s, f = 73.5940. Structure annealed in 73 s, f = 75.3726. Structure annealed in 57 s, f = 144.562. Structure annealed in 71 s, f = 73.4948. Structure annealed in 74 s, f = 178.715. Structure annealed in 57 s, f = 67.5140. Structure annealed in 67 s, f = 237.182. Structure annealed in 72 s, f = 509.678. Structure annealed in 70 s, f = 68.1723. Structure annealed in 71 s, f = 70.8984. Structure annealed in 71 s, f = 74.7244. Structure annealed in 70 s, f = 74.4419. Structure annealed in 73 s, f = 312.755. Structure annealed in 71 s, f = 106.691. Structure annealed in 70 s, f = 115.405. Structure annealed in 60 s, f = 514.316. Structure annealed in 57 s, f = 90.2819. Structure annealed in 71 s, f = 274.495. Structure annealed in 68 s, f = 72.0889. Structure annealed in 68 s, f = 67.7165. Structure annealed in 72 s, f = 66.3423. Structure annealed in 71 s, f = 75.8663. 100 structures finished in 814 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 62.48 33 0.1087 1.19 52 46.7 0.40 25 3.5278 16.38 2 62.84 28 0.1082 1.15 63 48.6 0.43 26 3.3260 16.45 3 63.82 33 0.1118 1.18 41 42.3 0.49 30 3.9097 19.52 4 64.84 35 0.1089 1.18 57 49.2 0.39 34 4.1200 17.36 5 64.88 37 0.1101 1.14 54 50.4 0.46 28 3.4912 16.52 6 65.26 30 0.1106 1.12 57 49.3 0.53 26 3.5082 16.28 7 65.42 39 0.1122 1.10 59 48.5 0.42 22 3.3256 14.52 8 65.52 34 0.1103 1.14 57 48.8 0.50 24 3.7520 21.21 9 65.81 33 0.1124 1.20 57 46.8 0.49 28 3.4864 16.76 10 65.92 36 0.1106 1.20 64 51.0 0.49 24 3.3618 15.64 11 66.34 38 0.1111 1.06 61 48.7 0.43 27 3.8776 21.76 12 66.50 30 0.1078 1.09 65 52.9 0.44 30 4.0069 22.19 13 66.94 33 0.1117 1.11 59 47.8 0.56 30 3.8149 19.55 14 67.51 33 0.1123 1.13 57 49.7 0.37 37 4.0012 17.38 15 67.51 34 0.1100 1.20 61 51.7 0.56 24 3.6489 24.04 16 67.63 33 0.1102 1.07 64 51.9 0.58 30 3.8418 20.42 17 67.72 29 0.1106 1.32 71 52.6 0.37 31 3.9865 18.22 18 68.17 34 0.1114 1.25 52 50.1 0.54 28 3.8830 24.71 19 68.86 34 0.1131 1.27 73 51.5 0.37 30 3.8224 19.35 20 69.18 42 0.1158 1.25 52 48.4 0.42 33 3.5530 15.32 Ave 66.16 34 0.1109 1.17 59 49.3 0.46 28 3.7123 18.68 +/- 1.80 3 0.0018 0.07 7 2.4 0.07 4 0.2423 2.86 Min 62.48 28 0.1078 1.06 41 42.3 0.37 22 3.3256 14.52 Max 69.18 42 0.1158 1.32 73 52.9 0.58 37 4.1200 24.71 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: 858 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. 1763 of 1763 peaks, 1763 of 1763 assignments selected. Volume of 1763 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. 2608 of 4371 peaks, 2608 of 4371 assignments selected. Volume of 2608 peaks set. Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4933 of 4933 peaks, 4933 of 4933 assignments selected. 0 of 4933 peaks, 0 of 4933 assignments selected. Assignment of 4933 peaks deleted. 4933 of 4933 peaks, 4933 of 4933 assignments selected. Distance constraint file "cycle3.upl" read, 1670 upper limits, 1940 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2958 upper limits added, 8/49 at lower/upper bound, average 4.07 A. 663 duplicate distance constraints deleted. 639 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1656 upper limits, 1896 assignments. Distance bounds: -2.99 A: 38 2.3% 3.00-3.99 A: 678 40.9% 4.00-4.99 A: 767 46.3% 5.00-5.99 A: 172 10.4% 6.00- A: 0 0.0% All: 1656 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 1656 upper limits, 1896 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 15.7842. Structure annealed in 66 s, f = 9.55047. Structure annealed in 69 s, f = 13.5454. Structure annealed in 69 s, f = 13.4307. Structure annealed in 67 s, f = 16.8695. Structure annealed in 65 s, f = 17.4223. Structure annealed in 70 s, f = 45.6347. Structure annealed in 69 s, f = 13.0632. Structure annealed in 55 s, f = 14.9508. Structure annealed in 57 s, f = 20.1864. Structure annealed in 69 s, f = 45.9140. Structure annealed in 67 s, f = 14.7284. Structure annealed in 65 s, f = 37.3812. Structure annealed in 69 s, f = 25.4693. Structure annealed in 68 s, f = 25.7382. Structure annealed in 69 s, f = 28.7553. Structure annealed in 69 s, f = 31.4094. Structure annealed in 69 s, f = 13.5876. Structure annealed in 57 s, f = 47.3134. Structure annealed in 55 s, f = 15.7579. Structure annealed in 67 s, f = 13.5101. Structure annealed in 67 s, f = 37.5752. Structure annealed in 66 s, f = 13.1041. Structure annealed in 67 s, f = 55.2776. Structure annealed in 69 s, f = 38.9246. Structure annealed in 69 s, f = 15.7105. Structure annealed in 68 s, f = 26.5840. Structure annealed in 71 s, f = 14.7137. Structure annealed in 66 s, f = 21.4046. Structure annealed in 70 s, f = 112.729. Structure annealed in 64 s, f = 18.1789. Structure annealed in 66 s, f = 46.0738. Structure annealed in 68 s, f = 11.4500. Structure annealed in 67 s, f = 14.0227. Structure annealed in 75 s, f = 441.107. Structure annealed in 71 s, f = 14.6335. Structure annealed in 55 s, f = 13.8366. Structure annealed in 55 s, f = 15.1865. Structure annealed in 73 s, f = 425.622. Structure annealed in 72 s, f = 413.514. Structure annealed in 67 s, f = 14.1449. Structure annealed in 73 s, f = 378.820. Structure annealed in 70 s, f = 93.8445. Structure annealed in 69 s, f = 13.4167. Structure annealed in 70 s, f = 13.9308. Structure annealed in 68 s, f = 13.5485. Structure annealed in 60 s, f = 461.473. Structure annealed in 55 s, f = 13.7743. Structure annealed in 68 s, f = 16.3845. Structure annealed in 67 s, f = 13.9943. Structure annealed in 67 s, f = 27.3290. Structure annealed in 66 s, f = 15.1407. Structure annealed in 67 s, f = 17.1460. Structure annealed in 67 s, f = 13.5306. Structure annealed in 71 s, f = 88.8154. Structure annealed in 69 s, f = 18.1951. Structure annealed in 69 s, f = 22.4136. Structure annealed in 66 s, f = 13.6768. Structure annealed in 72 s, f = 295.201. Structure annealed in 70 s, f = 29.2815. Structure annealed in 67 s, f = 13.7434. Structure annealed in 67 s, f = 12.2143. Structure annealed in 70 s, f = 38.4646. Structure annealed in 68 s, f = 12.5618. Structure annealed in 56 s, f = 28.9768. Structure annealed in 55 s, f = 34.5481. Structure annealed in 67 s, f = 18.8667. Structure annealed in 66 s, f = 17.9986. Structure annealed in 67 s, f = 39.2908. Structure annealed in 68 s, f = 12.4102. Structure annealed in 67 s, f = 15.6238. Structure annealed in 70 s, f = 27.2065. Structure annealed in 74 s, f = 412.809. Structure annealed in 67 s, f = 32.4362. Structure annealed in 67 s, f = 14.6391. Structure annealed in 71 s, f = 406.213. Structure annealed in 67 s, f = 26.4801. Structure annealed in 66 s, f = 42.2219. Structure annealed in 69 s, f = 31.5511. Structure annealed in 68 s, f = 12.5980. Structure annealed in 72 s, f = 40.7179. Structure annealed in 55 s, f = 17.3300. Structure annealed in 69 s, f = 12.1767. Structure annealed in 57 s, f = 15.4100. Structure annealed in 67 s, f = 13.3672. Structure annealed in 68 s, f = 13.2977. Structure annealed in 77 s, f = 484.843. Structure annealed in 68 s, f = 13.6878. Structure annealed in 70 s, f = 17.7387. Structure annealed in 68 s, f = 13.9720. Structure annealed in 68 s, f = 11.8521. Structure annealed in 67 s, f = 22.4888. Structure annealed in 67 s, f = 12.3283. Structure annealed in 56 s, f = 14.2732. Structure annealed in 56 s, f = 17.7838. Structure annealed in 65 s, f = 18.0165. Structure annealed in 68 s, f = 16.9611. Structure annealed in 57 s, f = 15.5770. Structure annealed in 59 s, f = 45.4143. Structure annealed in 67 s, f = 93.9537. 100 structures finished in 793 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.55 6 0.0288 0.80 24 20.5 0.32 8 1.9189 8.64 2 11.45 13 0.0355 0.94 17 21.9 0.38 8 2.0943 9.18 3 11.85 11 0.0370 1.00 18 22.6 0.34 11 1.9899 8.16 4 12.18 9 0.0356 0.93 21 24.4 0.36 10 2.0643 8.80 5 12.21 10 0.0341 0.69 21 24.8 0.33 10 2.0435 7.26 6 12.33 8 0.0341 1.07 26 24.5 0.59 7 1.9534 9.08 7 12.41 9 0.0398 1.19 18 22.4 0.37 5 1.5940 7.30 8 12.56 10 0.0383 1.22 20 21.4 0.33 15 2.4729 11.10 9 12.60 11 0.0379 0.96 22 23.4 0.33 8 2.0296 9.28 10 13.06 17 0.0421 1.14 19 22.4 0.34 5 1.7532 9.55 11 13.10 15 0.0365 0.68 22 25.5 0.34 8 2.2074 10.09 12 13.30 12 0.0359 0.49 16 25.8 0.36 16 2.7895 12.32 13 13.37 13 0.0343 0.73 30 25.8 0.41 5 1.9084 11.63 14 13.42 12 0.0338 0.56 27 26.8 0.43 11 2.2038 11.68 15 13.43 9 0.0410 1.25 23 24.5 0.33 7 1.8671 8.58 16 13.51 12 0.0350 0.57 25 26.7 0.42 8 2.1040 11.65 17 13.53 13 0.0411 1.02 20 22.9 0.32 12 2.4690 12.32 18 13.55 15 0.0397 1.10 23 23.5 0.40 8 2.0164 9.13 19 13.55 15 0.0384 0.92 27 26.4 0.33 10 2.0353 9.01 20 13.59 9 0.0418 1.26 22 23.0 0.33 11 2.1399 11.33 Ave 12.73 11 0.0370 0.93 22 24.0 0.37 9 2.0827 9.80 +/- 0.97 3 0.0033 0.23 4 1.8 0.06 3 0.2572 1.56 Min 9.55 6 0.0288 0.49 16 20.5 0.32 5 1.5940 7.26 Max 13.59 17 0.0421 1.26 30 26.8 0.59 16 2.7895 12.32 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: 836 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. 1763 of 1763 peaks, 1763 of 1763 assignments selected. Volume of 1763 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. 2608 of 4371 peaks, 2608 of 4371 assignments selected. Volume of 2608 peaks set. Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4933 of 4933 peaks, 4933 of 4933 assignments selected. 0 of 4933 peaks, 0 of 4933 assignments selected. Assignment of 4933 peaks deleted. 4933 of 4933 peaks, 4933 of 4933 assignments selected. Distance constraint file "cycle4.upl" read, 1656 upper limits, 1896 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2939 upper limits added, 7/69 at lower/upper bound, average 4.09 A. 691 duplicate distance constraints deleted. 628 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1620 upper limits, 1793 assignments. Distance bounds: -2.99 A: 38 2.3% 3.00-3.99 A: 655 40.4% 4.00-4.99 A: 713 44.0% 5.00-5.99 A: 214 13.2% 6.00- A: 0 0.0% All: 1620 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 1620 upper limits, 1793 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 64 s, f = 9.41942. Structure annealed in 67 s, f = 8.47791. Structure annealed in 69 s, f = 11.3960. Structure annealed in 67 s, f = 4.90631. Structure annealed in 66 s, f = 9.80936. Structure annealed in 67 s, f = 9.63845. Structure annealed in 70 s, f = 59.5624. Structure annealed in 72 s, f = 118.771. Structure annealed in 55 s, f = 56.8967. Structure annealed in 55 s, f = 8.47002. Structure annealed in 66 s, f = 7.21288. Structure annealed in 65 s, f = 4.10824. Structure annealed in 65 s, f = 8.73824. Structure annealed in 65 s, f = 6.25422. Structure annealed in 69 s, f = 13.0919. Structure annealed in 66 s, f = 5.57841. Structure annealed in 63 s, f = 21.0666. Structure annealed in 72 s, f = 50.6678. Structure annealed in 56 s, f = 9.13098. Structure annealed in 57 s, f = 14.0020. Structure annealed in 66 s, f = 45.1215. Structure annealed in 66 s, f = 11.4701. Structure annealed in 65 s, f = 6.71762. Structure annealed in 65 s, f = 11.4829. Structure annealed in 67 s, f = 4.56944. Structure annealed in 68 s, f = 18.3143. Structure annealed in 68 s, f = 12.6914. Structure annealed in 70 s, f = 33.3240. Structure annealed in 66 s, f = 9.01622. Structure annealed in 65 s, f = 9.99014. Structure annealed in 65 s, f = 8.20548. Structure annealed in 66 s, f = 6.51185. Structure annealed in 66 s, f = 9.40250. Structure annealed in 67 s, f = 9.43980. Structure annealed in 66 s, f = 8.57160. Structure annealed in 68 s, f = 7.82393. Structure annealed in 56 s, f = 12.5737. Structure annealed in 54 s, f = 14.1849. Structure annealed in 67 s, f = 9.62391. Structure annealed in 72 s, f = 386.129. Structure annealed in 68 s, f = 39.3254. Structure annealed in 65 s, f = 7.14077. Structure annealed in 67 s, f = 4.74130. Structure annealed in 68 s, f = 10.1275. Structure annealed in 73 s, f = 350.408. Structure annealed in 68 s, f = 11.3696. Structure annealed in 65 s, f = 5.70692. Structure annealed in 69 s, f = 118.962. Structure annealed in 73 s, f = 382.589. Structure annealed in 69 s, f = 24.7818. Structure annealed in 68 s, f = 12.2325. Structure annealed in 54 s, f = 9.76301. Structure annealed in 53 s, f = 7.81675. Structure annealed in 67 s, f = 31.6457. Structure annealed in 71 s, f = 97.2383. Structure annealed in 67 s, f = 21.2080. Structure annealed in 64 s, f = 8.58254. Structure annealed in 68 s, f = 10.8998. Structure annealed in 70 s, f = 120.880. Structure annealed in 67 s, f = 7.30244. Structure annealed in 67 s, f = 29.2002. Structure annealed in 65 s, f = 8.43411. Structure annealed in 69 s, f = 7.37550. Structure annealed in 71 s, f = 7.98187. Structure annealed in 54 s, f = 6.66947. Structure annealed in 54 s, f = 8.44643. Structure annealed in 64 s, f = 7.24496. Structure annealed in 67 s, f = 7.78537. Structure annealed in 68 s, f = 8.00304. Structure annealed in 69 s, f = 7.29771. Structure annealed in 66 s, f = 41.6461. Structure annealed in 66 s, f = 7.22092. Structure annealed in 66 s, f = 5.66381. Structure annealed in 67 s, f = 6.39884. Structure annealed in 66 s, f = 14.7372. Structure annealed in 68 s, f = 28.3447. Structure annealed in 66 s, f = 10.0247. Structure annealed in 66 s, f = 12.4682. Structure annealed in 68 s, f = 8.46111. Structure annealed in 68 s, f = 8.17582. Structure annealed in 54 s, f = 6.64394. Structure annealed in 54 s, f = 20.5480. Structure annealed in 67 s, f = 4.76460. Structure annealed in 68 s, f = 5.46677. Structure annealed in 67 s, f = 7.56974. Structure annealed in 67 s, f = 16.7810. Structure annealed in 67 s, f = 21.5337. Structure annealed in 64 s, f = 24.6327. Structure annealed in 67 s, f = 64.3273. Structure annealed in 68 s, f = 108.499. Structure annealed in 69 s, f = 11.1361. Structure annealed in 66 s, f = 6.92227. Structure annealed in 69 s, f = 73.2398. Structure annealed in 55 s, f = 7.18390. Structure annealed in 54 s, f = 7.33756. Structure annealed in 62 s, f = 7.39002. Structure annealed in 65 s, f = 8.92151. Structure annealed in 65 s, f = 22.2076. Structure annealed in 57 s, f = 8.86851. Structure annealed in 57 s, f = 9.18268. 100 structures finished in 774 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.11 18 0.0152 0.39 11 12.3 0.33 1 1.2225 5.42 2 4.57 19 0.0158 0.38 12 14.0 0.33 0 1.1008 4.95 3 4.74 18 0.0167 0.44 11 14.4 0.33 3 1.2296 7.35 4 4.76 25 0.0192 0.46 10 13.2 0.32 1 1.1762 5.32 5 4.91 18 0.0165 0.48 12 14.7 0.37 4 1.3077 6.24 6 5.47 26 0.0219 0.51 13 14.3 0.33 2 1.1918 6.16 7 5.58 26 0.0213 0.48 11 14.5 0.36 3 1.2333 6.50 8 5.66 34 0.0233 0.47 12 15.2 0.35 3 1.2559 6.05 9 5.71 25 0.0221 0.57 13 14.3 0.33 3 1.2924 7.59 10 6.25 37 0.0237 0.52 13 15.9 0.33 1 1.2020 5.93 11 6.40 23 0.0220 0.48 11 16.7 0.31 7 1.6569 8.51 12 6.51 32 0.0251 0.72 14 15.6 0.33 4 1.4755 6.99 13 6.64 41 0.0277 0.86 11 14.9 0.37 2 1.3045 5.59 14 6.67 34 0.0255 0.83 13 15.7 0.34 5 1.5167 10.61 15 6.72 31 0.0267 0.94 12 15.9 0.30 3 1.2675 6.40 16 6.92 26 0.0254 0.87 15 15.7 0.37 3 1.3187 7.08 17 7.14 41 0.0233 0.45 20 16.8 0.39 5 1.5732 8.37 18 7.18 29 0.0262 0.86 18 17.0 0.33 3 1.2305 5.76 19 7.21 39 0.0239 0.54 15 19.5 0.33 4 1.4810 7.64 20 7.22 37 0.0279 0.83 12 16.4 0.35 5 1.6037 8.69 Ave 6.02 29 0.0225 0.60 13 15.4 0.34 3 1.3320 6.86 +/- 0.97 8 0.0038 0.18 2 1.5 0.02 2 0.1556 1.37 Min 4.11 18 0.0152 0.38 10 12.3 0.30 0 1.1008 4.95 Max 7.22 41 0.0279 0.94 20 19.5 0.39 7 1.6569 10.61 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: 817 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. 1763 of 1763 peaks, 1763 of 1763 assignments selected. Volume of 1763 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. 2608 of 4371 peaks, 2608 of 4371 assignments selected. Volume of 2608 peaks set. Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4933 of 4933 peaks, 4933 of 4933 assignments selected. 0 of 4933 peaks, 0 of 4933 assignments selected. Assignment of 4933 peaks deleted. 4933 of 4933 peaks, 4933 of 4933 assignments selected. Distance constraint file "cycle5.upl" read, 1620 upper limits, 1793 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 2921 upper limits added, 6/86 at lower/upper bound, average 4.09 A. 712 duplicate distance constraints deleted. 623 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1586 upper limits, 1711 assignments. Distance bounds: -2.99 A: 38 2.4% 3.00-3.99 A: 630 39.7% 4.00-4.99 A: 697 43.9% 5.00-5.99 A: 221 13.9% 6.00- A: 0 0.0% All: 1586 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 1586 upper limits, 1711 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 65 s, f = 10.8874. Structure annealed in 67 s, f = 9.45246. Structure annealed in 70 s, f = 231.207. Structure annealed in 68 s, f = 4.58616. Structure annealed in 66 s, f = 8.99222. Structure annealed in 65 s, f = 9.92546. Structure annealed in 67 s, f = 7.09130. Structure annealed in 62 s, f = 6.35036. Structure annealed in 55 s, f = 49.0205. Structure annealed in 56 s, f = 12.4254. Structure annealed in 66 s, f = 8.13703. Structure annealed in 69 s, f = 91.4532. Structure annealed in 68 s, f = 71.6687. Structure annealed in 64 s, f = 4.03897. Structure annealed in 66 s, f = 3.57043. Structure annealed in 69 s, f = 61.3939. Structure annealed in 66 s, f = 6.94425. Structure annealed in 68 s, f = 34.5431. Structure annealed in 54 s, f = 4.40304. Structure annealed in 54 s, f = 6.97860. Structure annealed in 66 s, f = 7.75052. Structure annealed in 70 s, f = 385.786. Structure annealed in 65 s, f = 45.7677. Structure annealed in 67 s, f = 40.4958. Structure annealed in 70 s, f = 43.2460. Structure annealed in 65 s, f = 8.12746. Structure annealed in 68 s, f = 13.7383. Structure annealed in 70 s, f = 24.8729. Structure annealed in 71 s, f = 66.7774. Structure annealed in 70 s, f = 333.765. Structure annealed in 64 s, f = 3.90991. Structure annealed in 64 s, f = 49.2308. Structure annealed in 66 s, f = 6.51793. Structure annealed in 63 s, f = 20.6713. Structure annealed in 69 s, f = 13.4286. Structure annealed in 70 s, f = 41.6561. Structure annealed in 54 s, f = 5.03362. Structure annealed in 55 s, f = 9.66257. Structure annealed in 69 s, f = 199.095. Structure annealed in 67 s, f = 8.19058. Structure annealed in 65 s, f = 9.19003. Structure annealed in 66 s, f = 20.1417. Structure annealed in 66 s, f = 14.3707. Structure annealed in 67 s, f = 25.8638. Structure annealed in 73 s, f = 385.225. Structure annealed in 68 s, f = 6.45442. Structure annealed in 56 s, f = 27.5748. Structure annealed in 54 s, f = 10.4875. Structure annealed in 68 s, f = 129.802. Structure annealed in 66 s, f = 7.95020. Structure annealed in 65 s, f = 4.25746. Structure annealed in 66 s, f = 4.04456. Structure annealed in 65 s, f = 96.2636. Structure annealed in 66 s, f = 8.74441. Structure annealed in 68 s, f = 11.3523. Structure annealed in 68 s, f = 19.3578. Structure annealed in 66 s, f = 7.07438. Structure annealed in 71 s, f = 346.426. Structure annealed in 67 s, f = 21.3681. Structure annealed in 70 s, f = 100.397. Structure annealed in 65 s, f = 5.02656. Structure annealed in 61 s, f = 9.80439. Structure annealed in 65 s, f = 20.0026. Structure annealed in 65 s, f = 7.00786. Structure annealed in 55 s, f = 9.66461. Structure annealed in 55 s, f = 7.61500. Structure annealed in 67 s, f = 9.54896. Structure annealed in 65 s, f = 8.41875. Structure annealed in 68 s, f = 23.8305. Structure annealed in 64 s, f = 2.76239. Structure annealed in 67 s, f = 23.3261. Structure annealed in 64 s, f = 3.33510. Structure annealed in 69 s, f = 23.6385. Structure annealed in 72 s, f = 319.802. Structure annealed in 65 s, f = 4.16416. Structure annealed in 68 s, f = 22.4389. Structure annealed in 65 s, f = 4.94545. Structure annealed in 66 s, f = 7.47300. Structure annealed in 68 s, f = 19.4849. Structure annealed in 63 s, f = 4.37332. Structure annealed in 53 s, f = 5.37094. Structure annealed in 54 s, f = 7.69225. Structure annealed in 67 s, f = 28.1475. Structure annealed in 65 s, f = 7.52577. Structure annealed in 66 s, f = 32.8308. Structure annealed in 65 s, f = 22.9408. Structure annealed in 64 s, f = 43.4192. Structure annealed in 65 s, f = 6.25404. Structure annealed in 65 s, f = 7.31534. Structure annealed in 67 s, f = 6.30393. Structure annealed in 73 s, f = 253.457. Structure annealed in 69 s, f = 48.0614. Structure annealed in 53 s, f = 8.35053. Structure annealed in 56 s, f = 4.72935. Structure annealed in 64 s, f = 5.86653. Structure annealed in 64 s, f = 4.53400. Structure annealed in 67 s, f = 77.1028. Structure annealed in 67 s, f = 18.4225. Structure annealed in 63 s, f = 7.60999. Structure annealed in 67 s, f = 27.8212. 100 structures finished in 770 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.76 6 0.0112 0.41 9 9.4 0.33 1 0.7839 5.08 2 3.34 9 0.0187 0.85 7 10.0 0.30 0 0.7516 3.60 3 3.57 13 0.0176 0.49 9 11.6 0.33 0 0.8164 4.21 4 3.91 17 0.0202 0.85 9 10.2 0.32 2 1.0438 7.81 5 4.04 14 0.0199 0.71 8 12.1 0.30 0 0.7824 3.88 6 4.04 14 0.0207 0.71 9 11.6 0.30 0 0.7602 4.41 7 4.16 12 0.0216 0.80 7 11.1 0.31 1 0.8965 5.95 8 4.26 17 0.0173 0.47 10 12.5 0.33 2 1.0886 8.74 9 4.37 13 0.0151 0.42 16 12.4 0.34 1 0.8813 6.37 10 4.40 13 0.0149 0.42 13 12.2 0.33 3 1.2950 8.31 11 4.53 19 0.0217 0.77 10 11.9 0.31 3 1.1635 6.99 12 4.59 18 0.0224 0.73 10 12.5 0.33 1 0.8502 7.08 13 4.73 15 0.0198 0.66 11 12.2 0.37 2 1.0444 7.39 14 4.95 16 0.0226 0.73 13 12.9 0.35 1 0.8806 5.30 15 5.03 19 0.0276 1.18 6 10.9 0.32 2 1.0308 8.22 16 5.03 19 0.0210 0.67 10 13.2 0.48 3 1.1442 7.27 17 5.37 20 0.0269 1.05 9 12.5 0.30 0 0.9746 4.53 18 5.87 18 0.0282 1.07 10 12.2 0.32 5 1.3879 8.17 19 6.25 30 0.0294 1.10 10 12.2 0.33 6 1.5706 9.29 20 6.30 29 0.0269 0.76 14 14.9 0.32 1 1.0110 6.23 Ave 4.58 17 0.0212 0.74 10 11.9 0.33 2 1.0079 6.44 +/- 0.89 6 0.0047 0.23 2 1.2 0.04 2 0.2158 1.70 Min 2.76 6 0.0112 0.41 6 9.4 0.30 0 0.7516 3.60 Max 6.30 30 0.0294 1.18 16 14.9 0.48 6 1.5706 9.29 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: 814 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. 1763 of 1763 peaks, 1763 of 1763 assignments selected. Volume of 1763 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1763 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 770 43.7% 4.00-4.99 A: 721 40.9% 5.00-5.99 A: 77 4.4% 6.00- A: 0 0.0% All: 1763 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 356. *** WARNING: Inconsistent heavy atom assignment for peak 357. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1154 not found in chemical shift list. *** WARNING: Assignment of peak 1157 not found in chemical shift list. *** WARNING: Assignment of peak 1217 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** WARNING: Assignment of peak 1424 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1503. *** 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 2653. *** WARNING: Inconsistent heavy atom assignment for peak 2654. *** 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. *** WARNING: Inconsistent heavy atom assignment for peak 2784. *** WARNING: Inconsistent heavy atom assignment for peak 2785. *** WARNING: Inconsistent heavy atom assignment for peak 2786. *** WARNING: Inconsistent heavy atom assignment for peak 2792. *** WARNING: Inconsistent heavy atom assignment for peak 2793. *** WARNING: Inconsistent heavy atom assignment for peak 2794. *** WARNING: Inconsistent heavy atom assignment for peak 2795. *** WARNING: Inconsistent heavy atom assignment for peak 2930. *** WARNING: Inconsistent heavy atom assignment for peak 3065. *** WARNING: Inconsistent heavy atom assignment for peak 3066. *** WARNING: Inconsistent heavy atom assignment for peak 3067. *** WARNING: Inconsistent heavy atom assignment for peak 3068. *** WARNING: Inconsistent heavy atom assignment for peak 3069. *** WARNING: Inconsistent heavy atom assignment for peak 3070. *** WARNING: Inconsistent heavy atom assignment for peak 3074. *** WARNING: Inconsistent heavy atom assignment for peak 3075. *** WARNING: Assignment of peak 3132 not found in chemical shift list. *** WARNING: Assignment of peak 3133 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3166. *** WARNING: Inconsistent heavy atom assignment for peak 3168. *** WARNING: Inconsistent heavy atom assignment for peak 3173. *** WARNING: Inconsistent heavy atom assignment for peak 3176. *** WARNING: Inconsistent heavy atom assignment for peak 3177. *** WARNING: Inconsistent heavy atom assignment for peak 3178. *** WARNING: Inconsistent heavy atom assignment for peak 3179. *** WARNING: Inconsistent heavy atom assignment for peak 3181. *** WARNING: Inconsistent heavy atom assignment for peak 3182. *** WARNING: Inconsistent heavy atom assignment for peak 3183. *** WARNING: Inconsistent heavy atom assignment for peak 3184. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 3215 not found in chemical shift list. Peak list "c13no.peaks" read, 2608 peaks, 1193 assignments. 2608 of 4371 peaks, 2608 of 4371 assignments selected. Volume of 2608 peaks set. Calibration constant for peak list 2: 9.02E+06 Upper limit set for 2608 peaks. Distance bounds: -2.99 A: 428 16.4% 3.00-3.99 A: 1036 39.7% 4.00-4.99 A: 1005 38.5% 5.00-5.99 A: 136 5.2% 6.00- A: 0 0.0% All: 2608 100.0% Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 73. *** 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, 164 assignments. 562 of 4933 peaks, 562 of 4933 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: 240 42.7% 4.00-4.99 A: 245 43.6% 5.00-5.99 A: 11 2.0% 6.00- A: 0 0.0% All: 562 100.0% 4933 of 4933 peaks, 4933 of 4933 assignments selected. 0 of 4933 peaks, 0 of 4933 assignments selected. Assignment of 4933 peaks deleted. 4933 of 4933 peaks, 4933 of 4933 assignments selected. Distance constraint file "cycle6.upl" read, 1586 upper limits, 1711 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1763 of 4933 peaks, 1844 of 5275 assignments selected. Peak list "n15no-cycle7.peaks" written, 1763 peaks, 1332 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1763 peaks, 1100 assignments. 2608 of 4933 peaks, 2860 of 5275 assignments selected. Peak list "c13no-cycle7.peaks" written, 2608 peaks, 2180 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2608 peaks, 1193 assignments. 562 of 4933 peaks, 571 of 5275 assignments selected. Peak list "c13ar-cycle7.peaks" written, 562 peaks, 220 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 562 peaks, 164 assignments. 2894 upper limits added, 6/87 at lower/upper bound, average 4.09 A. 707 duplicate distance constraints deleted. 191 ambiguous distance constraints replaced by 314 unambiguous ones. 715 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1595 upper limits, 1595 assignments. Distance bounds: -2.99 A: 33 2.1% 3.00-3.99 A: 616 38.6% 4.00-4.99 A: 682 42.8% 5.00-5.99 A: 264 16.6% 6.00- A: 0 0.0% All: 1595 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1595 upper limits, 1595 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 67 s, f = 32.7487. Structure annealed in 73 s, f = 342.406. Structure annealed in 66 s, f = 9.21909. Structure annealed in 63 s, f = 7.99434. Structure annealed in 69 s, f = 70.7888. Structure annealed in 67 s, f = 46.5131. Structure annealed in 67 s, f = 25.0922. Structure annealed in 54 s, f = 112.248. Structure annealed in 52 s, f = 4.07282. Structure annealed in 63 s, f = 7.98353. Structure annealed in 65 s, f = 11.8325. Structure annealed in 64 s, f = 11.1388. Structure annealed in 66 s, f = 2.25901. Structure annealed in 65 s, f = 4.60371. Structure annealed in 68 s, f = 68.1586. Structure annealed in 67 s, f = 6.60689. Structure annealed in 65 s, f = 5.77752. Structure annealed in 64 s, f = 2.64315. Structure annealed in 54 s, f = 4.32416. Structure annealed in 53 s, f = 4.58470. Structure annealed in 65 s, f = 2.48262. Structure annealed in 67 s, f = 151.715. Structure annealed in 66 s, f = 6.61572. Structure annealed in 65 s, f = 4.47120. Structure annealed in 63 s, f = 3.10185. Structure annealed in 67 s, f = 8.33484. Structure annealed in 69 s, f = 31.5194. Structure annealed in 66 s, f = 4.10843. Structure annealed in 68 s, f = 72.5559. Structure annealed in 69 s, f = 90.9100. Structure annealed in 65 s, f = 2.27550. Structure annealed in 61 s, f = 2.34079. Structure annealed in 64 s, f = 3.27575. Structure annealed in 66 s, f = 25.8824. Structure annealed in 64 s, f = 9.51394. Structure annealed in 64 s, f = 2.55982. Structure annealed in 55 s, f = 27.9039. Structure annealed in 52 s, f = 2.91080. Structure annealed in 65 s, f = 6.51299. Structure annealed in 63 s, f = 4.75945. Structure annealed in 66 s, f = 9.41386. Structure annealed in 64 s, f = 7.65898. Structure annealed in 63 s, f = 5.65649. Structure annealed in 66 s, f = 26.1880. Structure annealed in 66 s, f = 10.6563. Structure annealed in 69 s, f = 19.5464. Structure annealed in 55 s, f = 2.43136. Structure annealed in 53 s, f = 5.50476. Structure annealed in 64 s, f = 7.12212. Structure annealed in 63 s, f = 5.95375. Structure annealed in 67 s, f = 59.5235. Structure annealed in 61 s, f = 4.83492. Structure annealed in 65 s, f = 7.98340. Structure annealed in 65 s, f = 25.2793. Structure annealed in 67 s, f = 24.7251. Structure annealed in 66 s, f = 7.05519. Structure annealed in 66 s, f = 8.60120. Structure annealed in 62 s, f = 4.16365. Structure annealed in 63 s, f = 14.0723. Structure annealed in 67 s, f = 105.964. Structure annealed in 67 s, f = 28.0929. Structure annealed in 65 s, f = 27.6877. Structure annealed in 63 s, f = 8.34162. Structure annealed in 67 s, f = 21.6278. Structure annealed in 54 s, f = 8.61545. Structure annealed in 54 s, f = 12.4566. Structure annealed in 64 s, f = 26.2278. Structure annealed in 63 s, f = 6.31099. Structure annealed in 67 s, f = 141.422. Structure annealed in 65 s, f = 2.12176. Structure annealed in 69 s, f = 390.388. Structure annealed in 66 s, f = 6.01820. Structure annealed in 66 s, f = 5.61956. Structure annealed in 66 s, f = 5.24813. Structure annealed in 62 s, f = 5.04119. Structure annealed in 65 s, f = 8.60089. Structure annealed in 64 s, f = 4.16945. Structure annealed in 65 s, f = 6.63531. Structure annealed in 64 s, f = 2.19943. Structure annealed in 65 s, f = 5.11361. Structure annealed in 65 s, f = 18.4770. Structure annealed in 52 s, f = 6.16467. Structure annealed in 54 s, f = 5.20190. Structure annealed in 66 s, f = 4.57264. Structure annealed in 62 s, f = 6.03697. Structure annealed in 63 s, f = 6.18620. Structure annealed in 67 s, f = 5.97571. Structure annealed in 65 s, f = 6.18556. Structure annealed in 66 s, f = 7.27936. Structure annealed in 64 s, f = 9.87423. Structure annealed in 64 s, f = 4.58916. Structure annealed in 71 s, f = 335.258. Structure annealed in 62 s, f = 7.20490. Structure annealed in 53 s, f = 9.65434. Structure annealed in 53 s, f = 6.59630. Structure annealed in 57 s, f = 6.63671. Structure annealed in 71 s, f = 384.842. Structure annealed in 57 s, f = 4.56258. Structure annealed in 65 s, f = 3.30643. Structure annealed in 61 s, f = 4.39457. 100 structures finished in 755 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.12 3 0.0068 0.19 8 8.0 0.30 0 0.5120 4.00 2 2.20 11 0.0123 0.27 5 8.0 0.30 1 0.7968 7.27 3 2.26 6 0.0089 0.26 5 8.4 0.30 0 1.0256 4.55 4 2.28 5 0.0103 0.27 8 8.5 0.30 0 0.6616 4.41 5 2.34 8 0.0099 0.22 7 8.8 0.30 2 0.9529 7.06 6 2.43 12 0.0118 0.29 5 8.8 0.30 1 0.8785 6.06 7 2.48 7 0.0102 0.26 8 9.5 0.30 0 0.6618 4.23 8 2.56 16 0.0162 0.29 3 8.9 0.30 1 0.8555 5.18 9 2.64 7 0.0133 0.45 6 8.7 0.30 0 0.8064 4.39 10 2.91 9 0.0116 0.32 10 9.7 0.33 1 0.7533 5.16 11 3.10 9 0.0110 0.29 9 10.5 0.30 1 0.8728 5.35 12 3.28 12 0.0147 0.29 11 9.9 0.30 1 0.8344 6.38 13 3.31 8 0.0119 0.34 9 11.6 0.30 2 0.9584 7.40 14 4.07 17 0.0226 0.87 9 9.8 0.31 1 1.0248 9.22 15 4.11 17 0.0215 0.72 9 9.7 0.41 1 0.7153 7.07 16 4.16 14 0.0239 0.92 10 9.3 0.30 1 0.8834 9.32 17 4.17 21 0.0213 0.80 12 12.1 0.28 0 0.8942 4.80 18 4.32 20 0.0211 0.76 11 11.0 0.30 3 1.1303 5.97 19 4.39 16 0.0225 0.90 11 10.8 0.32 2 0.8116 5.39 20 4.47 14 0.0230 0.85 11 10.3 0.33 1 0.9214 7.46 Ave 3.18 12 0.0152 0.48 8 9.6 0.31 1 0.8475 6.03 +/- 0.85 5 0.0055 0.27 2 1.1 0.03 1 0.1398 1.54 Min 2.12 3 0.0068 0.19 3 8.0 0.28 0 0.5120 4.00 Max 4.47 21 0.0239 0.92 12 12.1 0.41 3 1.1303 9.32 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: 799 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 1595 upper limits, 1595 assignments. Chemical shift list "at5g39720.prot" read, 1523 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. *** WARNING: Assignment of peak 1429 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1429. *** WARNING: Assignment of peak 1430 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1430. *** WARNING: Assignment of peak 1434 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1763 peaks, 1100 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 1.6513 20 ******************** swapped 18 HIS HB2 HB3 2.0015 20 ******************** swapped 33 ASN HB2 HB3 0.4183 20 -------------------- as input 40 PRO HG2 HG3 0.2456 20 ******************** swapped 43 VAL QG1 QG2 2.3895 20 -------------------- as input 47 LEU HB2 HB3 0.8381 20 -------------------- as input 48 PRO HG2 HG3 0.2698 20 ******************** swapped 51 GLN HG2 HG3 1.8143 20 -------------------- as input 69 GLY HA2 HA3 0.4391 20 -------------------- as input 78 GLY HA2 HA3 0.2212 20 ******************** swapped 83 GLU HB2 HB3 0.6630 20 ******************** swapped 84 LEU HB2 HB3 2.0534 20 ******************** swapped 87 LEU HB2 HB3 0.9665 20 ******************** swapped 97 ARG HB2 HB3 0.5212 20 ******************** swapped 98 VAL QG1 QG2 6.7439 20 -------------------- as input 100 VAL QG1 QG2 1.4352 20 ******************** swapped 102 ILE HG12 HG13 1.3348 20 ******************** swapped 104 ARG HB2 HB3 0.9304 20 ******************** swapped 116 TYR HB2 HB3 0.3593 20 -------------------- as input 133 GLU HG2 HG3 0.5872 20 -------------------- as input 147 PHE HB2 HB3 0.5441 20 ******************** swapped 21 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1523 chemical shifts. Macro file "finalstereo.cya" written, 21 stereospecific assignments. Number of modified constraints: 1645 Distance constraint file "final.upl" written, 1645 upper limits, 1645 assignments. Distance bounds: -2.99 A: 49 3.0% 3.00-3.99 A: 644 39.1% 4.00-4.99 A: 705 42.9% 5.00-5.99 A: 247 15.0% 6.00- A: 0 0.0% All: 1645 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 21 stereospecific assignments defined. Distance constraint file "final.upl" read, 1645 upper limits, 1645 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 3.91161. Structure annealed in 63 s, f = 3.57547. Structure annealed in 68 s, f = 3.04750. Structure annealed in 67 s, f = 0.835405. Structure annealed in 66 s, f = 1.65427. Structure annealed in 64 s, f = 2.38158. Structure annealed in 72 s, f = 43.9871. Structure annealed in 70 s, f = 14.8877. Structure annealed in 51 s, f = 3.06270. Structure annealed in 55 s, f = 1.77470. Structure annealed in 67 s, f = 26.6140. Structure annealed in 70 s, f = 2.60773. Structure annealed in 62 s, f = 9.36021. Structure annealed in 66 s, f = 2.18879. Structure annealed in 68 s, f = 1.68573. Structure annealed in 67 s, f = 1.98633. Structure annealed in 68 s, f = 7.00363. Structure annealed in 67 s, f = 16.3975. Structure annealed in 57 s, f = 14.6681. Structure annealed in 54 s, f = 1.90058. Structure annealed in 63 s, f = 1.77553. Structure annealed in 61 s, f = 1.77927. Structure annealed in 69 s, f = 81.1021. Structure annealed in 70 s, f = 34.4520. Structure annealed in 66 s, f = 2.14901. Structure annealed in 67 s, f = 2.42661. Structure annealed in 67 s, f = 0.779260. Structure annealed in 67 s, f = 1.83449. Structure annealed in 68 s, f = 89.5528. Structure annealed in 64 s, f = 0.648239. Structure annealed in 68 s, f = 1.30148. Structure annealed in 63 s, f = 1.55609. Structure annealed in 69 s, f = 19.1470. Structure annealed in 62 s, f = 1.28836. Structure annealed in 66 s, f = 1.32311. Structure annealed in 67 s, f = 10.8142. Structure annealed in 56 s, f = 19.6084. Structure annealed in 56 s, f = 17.5623. Structure annealed in 70 s, f = 252.260. Structure annealed in 65 s, f = 2.55634. Structure annealed in 66 s, f = 2.72346. Structure annealed in 66 s, f = 2.54895. Structure annealed in 68 s, f = 17.7435. Structure annealed in 69 s, f = 17.2618. Structure annealed in 69 s, f = 82.1378. Structure annealed in 69 s, f = 14.4093. Structure annealed in 56 s, f = 1.43178. Structure annealed in 54 s, f = 3.36204. Structure annealed in 65 s, f = 4.92261. Structure annealed in 68 s, f = 51.5096. Structure annealed in 71 s, f = 2.75028. Structure annealed in 63 s, f = 1.64958. Structure annealed in 68 s, f = 1.14678. Structure annealed in 69 s, f = 3.91683. Structure annealed in 67 s, f = 0.880492. Structure annealed in 69 s, f = 1.86249. Structure annealed in 64 s, f = 1.80602. Structure annealed in 67 s, f = 1.50658. Structure annealed in 63 s, f = 1.37525. Structure annealed in 66 s, f = 3.93088. Structure annealed in 70 s, f = 2.15779. Structure annealed in 67 s, f = 1.94623. Structure annealed in 65 s, f = 3.32571. Structure annealed in 67 s, f = 4.85641. Structure annealed in 55 s, f = 1.58070. Structure annealed in 55 s, f = 3.96697. Structure annealed in 71 s, f = 103.421. Structure annealed in 61 s, f = 3.17450. Structure annealed in 62 s, f = 1.68950. Structure annealed in 67 s, f = 2.93246. Structure annealed in 64 s, f = 10.8785. Structure annealed in 68 s, f = 5.03120. Structure annealed in 67 s, f = 3.65186. Structure annealed in 66 s, f = 4.09881. Structure annealed in 61 s, f = 1.96637. Structure annealed in 62 s, f = 2.60631. Structure annealed in 67 s, f = 1.62420. Structure annealed in 70 s, f = 38.8720. Structure annealed in 69 s, f = 7.31675. Structure annealed in 67 s, f = 3.53115. Structure annealed in 68 s, f = 2.07061. Structure annealed in 66 s, f = 2.23826. Structure annealed in 54 s, f = 1.25456. Structure annealed in 57 s, f = 45.2035. Structure annealed in 61 s, f = 5.00085. Structure annealed in 65 s, f = 1.93863. Structure annealed in 67 s, f = 5.26048. Structure annealed in 66 s, f = 4.23733. Structure annealed in 74 s, f = 88.3200. Structure annealed in 70 s, f = 41.1968. Structure annealed in 69 s, f = 10.8622. Structure annealed in 68 s, f = 1.78820. Structure annealed in 64 s, f = 11.3191. Structure annealed in 65 s, f = 1.12968. Structure annealed in 55 s, f = 2.39909. Structure annealed in 55 s, f = 22.7752. Structure annealed in 64 s, f = 2.68328. Structure annealed in 65 s, f = 122.282. Structure annealed in 67 s, f = 1.48505. Structure annealed in 68 s, f = 4.53140. 100 structures finished in 780 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.65 3 0.0049 0.20 1 3.4 0.24 0 0.4221 2.86 2 0.78 3 0.0051 0.18 2 3.6 0.30 0 0.4229 2.78 3 0.84 2 0.0039 0.15 2 3.7 0.25 0 0.3534 2.62 4 0.88 5 0.0053 0.20 3 3.7 0.24 0 0.2583 2.42 5 1.13 3 0.0048 0.16 4 4.6 0.29 0 0.4297 2.96 6 1.15 1 0.0037 0.16 5 4.7 0.30 0 0.3439 2.83 7 1.25 3 0.0047 0.12 4 5.2 0.30 0 0.2864 2.43 8 1.29 1 0.0033 0.12 5 5.4 0.27 0 0.4830 2.79 9 1.30 5 0.0073 0.37 4 5.4 0.24 0 0.3720 2.94 10 1.32 2 0.0058 0.33 5 5.1 0.27 0 0.4219 2.83 11 1.38 5 0.0081 0.44 3 5.2 0.26 0 0.3694 2.55 12 1.43 3 0.0043 0.17 5 5.5 0.33 0 0.3982 2.66 13 1.49 2 0.0051 0.18 6 6.0 0.30 0 0.3528 3.17 14 1.51 2 0.0049 0.22 6 5.5 0.27 0 0.4640 2.71 15 1.56 2 0.0040 0.18 7 5.7 0.29 0 0.4146 2.74 16 1.58 1 0.0038 0.15 7 6.0 0.30 0 0.4557 3.39 17 1.62 2 0.0061 0.22 5 6.5 0.30 0 0.5030 3.89 18 1.65 5 0.0066 0.20 3 6.9 0.30 0 0.5332 4.05 19 1.65 3 0.0049 0.20 6 6.4 0.30 0 0.4766 2.92 20 1.69 9 0.0067 0.18 5 6.3 0.30 0 0.5367 2.93 Ave 1.31 3 0.0052 0.21 4 5.2 0.28 0 0.4149 2.92 +/- 0.31 2 0.0012 0.08 2 1.0 0.02 0 0.0733 0.41 Min 0.65 1 0.0033 0.12 1 3.4 0.24 0 0.2583 2.42 Max 1.69 9 0.0081 0.44 7 6.9 0.33 0 0.5367 4.05 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 ------ --- --- --- --- 1 112 33 7 1 (ASP 13) 2 109 41 2 1 (ASP 172) 3 115 35 3 0 4 111 36 5 1 (ASP 172) 5 112 38 3 0 6 121 29 3 0 7 115 36 2 0 8 106 40 5 2 (HIS 6, ASP 172) 9 106 40 4 3 (GLU 129, LYS 155, ASP 172) 10 117 26 8 2 (HIS 3, ASP 172) 11 110 40 3 0 12 113 32 7 1 (ASP 123) 13 115 34 3 1 (ASP 13) 14 111 39 2 1 (HIS 2) 15 108 38 6 1 (LYS 155) 16 112 37 3 1 (TYR 60) 17 115 32 6 0 18 108 42 2 1 (GLU 129) 19 109 33 8 3 (HIS 6, ARG 58, GLN 160) 20 117 31 5 0 all 73.3% 23.3% 2.8% 0.6% Postscript file "rama.ps" written. Computation time for final structure calculation: 821 s Total computation time: 7211 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 01-Sep-2005 01:50:24