Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 01-Sep-2005 15:33:23 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-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node2.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, 1529 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 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 94 HB2 HG2 GLU 96 HG2 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 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 227 missing chemical shifts, completeness 76.4%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 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 1098 0.006 0.003 1.279 0.056 8 0.030 2 1161 0.000 0.000 0.792 0.024 2 0.030 3 1161 0.007 -2.991 881.052 51.723 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 HG13 ILE 102 1.473 0.194 1.279 2 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 11 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 80 509 1 -1.279 HG13 ILE 102 575 1 -1.279 HG13 ILE 102 737 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 17 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1529 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 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1203 0.002 0.003 0.670 0.024 25 0.030 2 1710 -0.004 -0.006 0.384 0.018 21 0.030 3 1710 -0.027 -0.343 961.117 23.458 68 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 QD1 ILE 42 0.786 0.759 0.046 4 CB SER 44 63.879 64.213 0.334 5 QD1 LEU 47 -0.211 -0.242 0.031 21 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 6 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 ALA 89 18.521 59.994 41.473 10 CB VAL 90 32.156 31.832 0.324 6 H ILE 102 8.657 8.631 0.043 6 CG2 VAL 103 20.528 20.850 0.322 13 CB ARG 104 32.144 31.832 0.312 9 QG2 VAL 113 0.828 0.806 0.062 5 CG2 VAL 113 23.416 22.183 2.566 2 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 CG2 THR 146 21.010 21.410 0.400 13 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 35 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 88 725 1 -0.038 QG2 VAL 113 824 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 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 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 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 3226 3 0.322 CG2 VAL 103 3260 1 -0.042 QD1 ILE 42 3260 2 -0.046 QD1 ILE 42 3295 3 41.473 CB ALA 89 3296 3 41.473 CB ALA 89 3297 3 41.473 CB ALA 89 3298 3 41.473 CB ALA 89 3299 3 41.473 CB ALA 89 3300 3 41.473 CB ALA 89 3301 3 41.473 CB ALA 89 3302 3 41.473 CB ALA 89 3303 3 41.473 CB ALA 89 3304 3 41.473 CB ALA 89 3305 3 0.423 CG2 VAL 71 3306 3 0.400 CG2 THR 146 3313 3 0.400 CG2 THR 146 3316 3 0.400 CG2 THR 146 3317 3 0.400 CG2 THR 146 3318 3 0.400 CG2 THR 146 3322 3 0.400 CG2 THR 146 3323 3 0.400 CG2 THR 146 3324 3 0.400 CG2 THR 146 3325 3 0.400 CG2 THR 146 3326 3 0.400 CG2 THR 146 3327 3 0.400 CG2 THR 146 3328 3 0.400 CG2 THR 146 3329 3 0.400 CG2 THR 146 3365 2 -0.062 QG2 VAL 113 3365 3 -2.566 CG2 VAL 113 114 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1529 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 11 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 10 s, f = 4.60211. Structure minimized in 10 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 9 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 11 s, f = 4.16823. Structure minimized in 8 s, f = 4.04143. Structure minimized in 9 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 9 s, f = 2.75139. Structure minimized in 11 s, f = 5.95742. Structure minimized in 8 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 8 s, f = 5.63891. Structure minimized in 7 s, f = 2.86160. Structure minimized in 10 s, f = 1.96088. Structure minimized in 10 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 10 s, f = 3.40429. Structure minimized in 10 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 8 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 8 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 10 s, f = 3.78410. Structure minimized in 9 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 7 s, f = 3.64068. Structure minimized in 10 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 10 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 10 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 7 s, f = 4.88813. Structure minimized in 8 s, f = 4.56369. 100 structures finished in 103 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. - calibration: peaks select "** list=1" 1766 of 1766 peaks, 1766 of 1766 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1766 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1529 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 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. - calibration: peaks select "** list=2" 2761 of 4527 peaks, 2761 of 4527 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2761 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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 ** 5089 of 5089 peaks, 5089 of 5089 assignments selected. - noeassign: peaks select none 0 of 5089 peaks, 0 of 5089 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5089 peaks deleted. - noeassign: peaks select "! *, *" 5089 of 5089 peaks, 5089 of 5089 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 3001 upper limits added, 9/16 at lower/upper bound, average 3.98 A. - noeassign: distance unique 212 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 733 of 2789 distance constraints, 1944 of 6171 assignments selected. - noeassign: distance combine sort=individual equal 733 constraints: 1 unchanged, 732 combined, 0 deleted. - noeassign: distance select "*, *" 2789 of 2789 distance constraints, 8112 of 8112 assignments selected. - noeassign: distance multiple 814 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1975 upper limits, 6593 assignments. - noeassign: caltab Distance bounds: -2.99 A: 74 3.7% 3.00-3.99 A: 1267 64.2% 4.00-4.99 A: 599 30.3% 5.00-5.99 A: 35 1.8% 6.00- A: 0 0.0% All: 1975 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, 1975 upper limits, 6593 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 99 s, f = 310.366. Structure annealed in 99 s, f = 205.192. Structure annealed in 104 s, f = 459.574. Structure annealed in 107 s, f = 355.852. Structure annealed in 105 s, f = 398.584. Structure annealed in 102 s, f = 438.331. Structure annealed in 100 s, f = 241.820. Structure annealed in 103 s, f = 380.232. Structure annealed in 101 s, f = 395.398. Structure annealed in 100 s, f = 258.789. Structure annealed in 101 s, f = 550.283. Structure annealed in 99 s, f = 189.592. Structure annealed in 105 s, f = 479.694. Structure annealed in 99 s, f = 214.452. Structure annealed in 98 s, f = 202.287. Structure annealed in 101 s, f = 277.270. Structure annealed in 104 s, f = 286.207. Structure annealed in 101 s, f = 370.119. Structure annealed in 102 s, f = 298.444. Structure annealed in 106 s, f = 521.763. Structure annealed in 101 s, f = 403.593. Structure annealed in 98 s, f = 208.916. Structure annealed in 96 s, f = 195.556. Structure annealed in 99 s, f = 418.364. Structure annealed in 101 s, f = 417.377. Structure annealed in 104 s, f = 568.126. Structure annealed in 97 s, f = 265.312. Structure annealed in 101 s, f = 311.985. Structure annealed in 106 s, f = 431.849. Structure annealed in 101 s, f = 289.927. Structure annealed in 98 s, f = 506.669. Structure annealed in 100 s, f = 419.106. Structure annealed in 101 s, f = 295.537. Structure annealed in 101 s, f = 301.667. Structure annealed in 98 s, f = 221.576. Structure annealed in 100 s, f = 285.377. Structure annealed in 102 s, f = 321.577. Structure annealed in 98 s, f = 381.884. Structure annealed in 106 s, f = 434.796. Structure annealed in 105 s, f = 467.295. Structure annealed in 102 s, f = 653.024. Structure annealed in 100 s, f = 562.087. Structure annealed in 101 s, f = 221.024. Structure annealed in 102 s, f = 653.429. Structure annealed in 101 s, f = 436.816. Structure annealed in 99 s, f = 221.650. Structure annealed in 97 s, f = 298.952. Structure annealed in 100 s, f = 276.671. Structure annealed in 103 s, f = 305.433. Structure annealed in 102 s, f = 185.660. Structure annealed in 97 s, f = 204.970. Structure annealed in 99 s, f = 377.765. Structure annealed in 95 s, f = 261.580. Structure annealed in 100 s, f = 316.692. Structure annealed in 100 s, f = 388.092. Structure annealed in 101 s, f = 384.070. Structure annealed in 98 s, f = 174.267. Structure annealed in 103 s, f = 345.277. Structure annealed in 105 s, f = 494.783. Structure annealed in 102 s, f = 348.382. Structure annealed in 97 s, f = 167.481. Structure annealed in 101 s, f = 438.282. Structure annealed in 94 s, f = 175.539. Structure annealed in 105 s, f = 442.038. Structure annealed in 101 s, f = 276.585. Structure annealed in 100 s, f = 262.136. Structure annealed in 99 s, f = 430.660. Structure annealed in 105 s, f = 470.269. Structure annealed in 104 s, f = 349.415. Structure annealed in 106 s, f = 317.140. Structure annealed in 95 s, f = 339.278. Structure annealed in 99 s, f = 211.027. Structure annealed in 94 s, f = 206.691. Structure annealed in 101 s, f = 328.751. Structure annealed in 99 s, f = 262.443. Structure annealed in 109 s, f = 385.981. Structure annealed in 105 s, f = 226.245. Structure annealed in 97 s, f = 203.584. Structure annealed in 100 s, f = 365.891. Structure annealed in 107 s, f = 450.130. Structure annealed in 99 s, f = 503.766. Structure annealed in 99 s, f = 204.704. Structure annealed in 99 s, f = 201.759. Structure annealed in 99 s, f = 273.104. Structure annealed in 104 s, f = 530.440. Structure annealed in 109 s, f = 283.579. Structure annealed in 111 s, f = 538.313. Structure annealed in 102 s, f = 551.291. Structure annealed in 105 s, f = 384.133. Structure annealed in 104 s, f = 417.739. Structure annealed in 98 s, f = 244.458. Structure annealed in 103 s, f = 403.274. Structure annealed in 97 s, f = 299.474. Structure annealed in 96 s, f = 368.302. Structure annealed in 103 s, f = 364.991. Structure annealed in 97 s, f = 191.754. Structure annealed in 112 s, f = 375.817. Structure annealed in 115 s, f = 635.602. Structure annealed in 102 s, f = 260.805. Structure annealed in 100 s, f = 322.785. 100 structures finished in 1052 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 167.48 7 0.0872 3.19 148 100.7 0.66 72 9.5306 48.16 2 174.27 7 0.0916 3.18 154 100.7 0.50 66 8.8822 39.03 3 175.54 8 0.0881 2.39 153 98.8 0.61 7610.7669 46.17 4 185.66 3 0.0914 1.89 166 108.5 0.60 8610.7651 48.71 5 189.59 6 0.0906 2.14 162 113.1 0.64 8511.2101 49.82 6 191.75 5 0.0899 1.97 134 100.1 0.73 8612.9619 66.94 7 195.56 7 0.0934 2.38 161 104.6 0.73 8011.2507 60.33 8 201.76 1 0.0844 2.09 151 103.2 0.68 8315.1322 76.68 9 202.29 4 0.0860 1.94 181 111.7 0.92 10014.1997 71.96 10 203.58 4 0.0897 2.32 218 132.7 0.83 8811.4612 45.61 11 204.70 6 0.0936 2.19 181 110.5 0.63 7912.2789 53.47 12 204.97 7 0.0938 1.98 180 116.6 0.72 7811.1616 61.75 13 205.19 7 0.0958 2.42 171 105.4 0.87 8211.4037 52.57 14 206.69 7 0.0938 2.03 162 109.5 0.71 7712.8510102.93 15 208.92 10 0.0996 2.44 173 112.0 0.74 68 9.9457 41.30 16 211.03 8 0.0946 2.42 186 120.8 0.94 8411.2260 40.98 17 214.45 9 0.1001 2.48 177 115.7 0.67 8010.6677 44.49 18 221.02 9 0.1004 2.42 183 116.5 0.64 7611.6316 55.61 19 221.58 7 0.0905 2.16 199 129.8 0.91 8913.6890 88.11 20 221.65 6 0.0931 2.62 234 138.0 0.76 8812.3837 59.56 Ave 200.38 6 0.0924 2.33 174 112.4 0.72 8111.6700 57.71 +/- 15.24 2 0.0043 0.35 23 10.8 0.12 8 1.5054 16.25 Min 167.48 1 0.0844 1.89 134 98.8 0.50 66 8.8822 39.03 Max 221.65 10 0.1004 3.19 234 138.0 0.94 10015.1322102.93 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: 1108 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. 1766 of 1766 peaks, 1766 of 1766 assignments selected. Volume of 1766 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% Chemical shift list "at5g39720.prot" read, 1529 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. 2761 of 4527 peaks, 2761 of 4527 assignments selected. Volume of 2761 peaks set. Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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% 5089 of 5089 peaks, 5089 of 5089 assignments selected. 0 of 5089 peaks, 0 of 5089 assignments selected. Assignment of 5089 peaks deleted. 5089 of 5089 peaks, 5089 of 5089 assignments selected. Distance constraint file "cycle1.upl" read, 1975 upper limits, 6593 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3127 upper limits added, 10/17 at lower/upper bound, average 3.97 A. 618 duplicate distance constraints deleted. 718 of 2509 distance constraints, 860 of 3143 assignments selected. 718 constraints: 2 unchanged, 716 combined, 0 deleted. 2509 of 2509 distance constraints, 3998 of 3998 assignments selected. 683 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1826 upper limits, 3143 assignments. Distance bounds: -2.99 A: 87 4.8% 3.00-3.99 A: 1177 64.5% 4.00-4.99 A: 536 29.4% 5.00-5.99 A: 26 1.4% 6.00- A: 0 0.0% All: 1826 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, 1826 upper limits, 3143 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 78 s, f = 53.3363. Structure annealed in 78 s, f = 68.8124. Structure annealed in 77 s, f = 51.6163. Structure annealed in 77 s, f = 107.599. Structure annealed in 74 s, f = 72.1792. Structure annealed in 79 s, f = 102.088. Structure annealed in 77 s, f = 89.0579. Structure annealed in 76 s, f = 56.3711. Structure annealed in 77 s, f = 57.1768. Structure annealed in 74 s, f = 90.2761. Structure annealed in 76 s, f = 65.4703. Structure annealed in 76 s, f = 92.9093. Structure annealed in 75 s, f = 63.0830. Structure annealed in 76 s, f = 49.2389. Structure annealed in 78 s, f = 103.532. Structure annealed in 76 s, f = 60.9305. Structure annealed in 77 s, f = 218.381. Structure annealed in 77 s, f = 52.6359. Structure annealed in 77 s, f = 117.326. Structure annealed in 79 s, f = 58.8530. Structure annealed in 77 s, f = 115.287. Structure annealed in 76 s, f = 52.3738. Structure annealed in 75 s, f = 63.9212. Structure annealed in 79 s, f = 113.522. Structure annealed in 77 s, f = 62.3108. Structure annealed in 73 s, f = 62.0361. Structure annealed in 80 s, f = 149.033. Structure annealed in 74 s, f = 63.0325. Structure annealed in 78 s, f = 149.291. Structure annealed in 77 s, f = 78.8812. Structure annealed in 75 s, f = 79.4992. Structure annealed in 75 s, f = 113.457. Structure annealed in 75 s, f = 58.8929. Structure annealed in 75 s, f = 55.9096. Structure annealed in 75 s, f = 71.0097. Structure annealed in 77 s, f = 150.462. Structure annealed in 78 s, f = 63.8015. Structure annealed in 78 s, f = 122.161. Structure annealed in 79 s, f = 101.100. Structure annealed in 78 s, f = 118.069. Structure annealed in 79 s, f = 66.9879. Structure annealed in 77 s, f = 124.532. Structure annealed in 73 s, f = 95.1735. Structure annealed in 76 s, f = 52.6363. Structure annealed in 75 s, f = 113.044. Structure annealed in 75 s, f = 127.893. Structure annealed in 83 s, f = 90.2818. Structure annealed in 75 s, f = 57.1541. Structure annealed in 78 s, f = 90.2057. Structure annealed in 78 s, f = 55.7459. Structure annealed in 75 s, f = 72.1840. Structure annealed in 75 s, f = 65.3744. Structure annealed in 78 s, f = 83.6881. Structure annealed in 76 s, f = 172.791. Structure annealed in 85 s, f = 104.461. Structure annealed in 80 s, f = 156.894. Structure annealed in 81 s, f = 320.408. Structure annealed in 78 s, f = 91.2151. Structure annealed in 75 s, f = 83.5329. Structure annealed in 88 s, f = 201.305. Structure annealed in 74 s, f = 55.5196. Structure annealed in 75 s, f = 95.0314. Structure annealed in 77 s, f = 70.8123. Structure annealed in 77 s, f = 70.1386. Structure annealed in 77 s, f = 62.7751. Structure annealed in 85 s, f = 62.5568. Structure annealed in 77 s, f = 84.4758. Structure annealed in 77 s, f = 92.2888. Structure annealed in 75 s, f = 140.452. Structure annealed in 90 s, f = 94.3723. Structure annealed in 75 s, f = 98.6249. Structure annealed in 77 s, f = 95.3657. Structure annealed in 77 s, f = 127.884. Structure annealed in 79 s, f = 157.135. Structure annealed in 77 s, f = 49.4755. Structure annealed in 80 s, f = 138.061. Structure annealed in 77 s, f = 68.9993. Structure annealed in 76 s, f = 59.9398. Structure annealed in 88 s, f = 85.6349. Structure annealed in 92 s, f = 162.568. Structure annealed in 74 s, f = 83.9595. Structure annealed in 77 s, f = 61.9301. Structure annealed in 76 s, f = 45.1850. Structure annealed in 77 s, f = 92.6815. Structure annealed in 75 s, f = 119.524. Structure annealed in 77 s, f = 71.6978. Structure annealed in 77 s, f = 85.6453. Structure annealed in 78 s, f = 89.9037. Structure annealed in 95 s, f = 121.627. Structure annealed in 89 s, f = 51.3826. Structure annealed in 72 s, f = 48.8045. Structure annealed in 75 s, f = 110.092. Structure annealed in 79 s, f = 145.571. Structure annealed in 73 s, f = 111.050. Structure annealed in 76 s, f = 67.8732. Structure annealed in 75 s, f = 52.9580. Structure annealed in 80 s, f = 133.282. Structure annealed in 73 s, f = 49.9700. Structure annealed in 70 s, f = 338.485. Structure annealed in 67 s, f = 112.047. 100 structures finished in 819 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 45.19 5 0.0701 1.20 21 33.5 0.41 24 3.4732 13.20 2 48.80 7 0.0745 1.21 32 34.0 0.41 18 2.7970 13.57 3 49.24 6 0.0729 1.38 38 35.8 0.39 20 3.3345 14.26 4 49.48 7 0.0730 1.47 37 37.4 0.40 22 3.1701 14.53 5 49.97 6 0.0730 1.13 32 36.7 0.38 32 3.7417 18.06 6 51.38 7 0.0758 1.26 39 39.5 0.33 20 2.8294 16.54 7 51.62 9 0.0767 1.34 32 34.6 0.44 19 3.0910 12.82 8 52.37 7 0.0762 1.26 29 38.4 0.36 24 3.6157 13.95 9 52.64 7 0.0757 1.30 38 37.9 0.35 23 3.3904 14.64 10 52.64 7 0.0746 1.28 47 40.6 0.41 21 3.2184 14.73 11 52.96 7 0.0752 1.14 46 39.9 0.42 25 3.4365 13.83 12 53.34 6 0.0746 1.23 49 40.0 0.44 25 3.5799 18.08 13 55.52 8 0.0760 1.26 42 38.1 0.39 31 4.2718 20.31 14 55.75 8 0.0741 1.15 45 43.1 0.80 18 3.5025 22.53 15 55.91 5 0.0771 1.17 44 41.7 0.43 27 3.8410 19.43 16 56.37 6 0.0785 1.22 39 42.3 0.42 23 3.1837 13.18 17 57.15 8 0.0768 1.15 42 45.6 0.37 37 4.1800 16.52 18 57.18 6 0.0788 1.44 39 38.8 0.34 34 3.9679 15.86 19 58.85 6 0.0779 1.10 46 45.4 0.50 26 3.6387 18.38 20 58.89 7 0.0780 1.31 41 45.4 0.38 31 4.4543 20.32 Ave 53.26 7 0.0755 1.25 39 39.4 0.42 25 3.5359 16.24 +/- 3.58 1 0.0021 0.10 7 3.6 0.09 5 0.4370 2.78 Min 45.19 5 0.0701 1.10 21 33.5 0.33 18 2.7970 12.82 Max 58.89 9 0.0788 1.47 49 45.6 0.80 37 4.4543 22.53 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: 868 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. 1766 of 1766 peaks, 1766 of 1766 assignments selected. Volume of 1766 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% Chemical shift list "at5g39720.prot" read, 1529 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. 2761 of 4527 peaks, 2761 of 4527 assignments selected. Volume of 2761 peaks set. Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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% 5089 of 5089 peaks, 5089 of 5089 assignments selected. 0 of 5089 peaks, 0 of 5089 assignments selected. Assignment of 5089 peaks deleted. 5089 of 5089 peaks, 5089 of 5089 assignments selected. Distance constraint file "cycle2.upl" read, 1826 upper limits, 3143 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3060 upper limits added, 10/17 at lower/upper bound, average 3.97 A. 679 duplicate distance constraints deleted. 670 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1711 upper limits, 1994 assignments. Distance bounds: -2.99 A: 59 3.4% 3.00-3.99 A: 842 49.2% 4.00-4.99 A: 738 43.1% 5.00-5.99 A: 71 4.1% 6.00- A: 0 0.0% All: 1711 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, 1711 upper limits, 1994 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 71 s, f = 133.099. Structure annealed in 70 s, f = 86.4734. Structure annealed in 69 s, f = 62.1917. Structure annealed in 69 s, f = 59.7106. Structure annealed in 72 s, f = 77.7181. Structure annealed in 71 s, f = 75.4958. Structure annealed in 70 s, f = 102.759. Structure annealed in 70 s, f = 75.6468. Structure annealed in 73 s, f = 256.628. Structure annealed in 72 s, f = 65.8075. Structure annealed in 72 s, f = 71.4771. Structure annealed in 70 s, f = 94.5215. Structure annealed in 70 s, f = 108.721. Structure annealed in 69 s, f = 74.9455. Structure annealed in 69 s, f = 72.1168. Structure annealed in 72 s, f = 59.5443. Structure annealed in 70 s, f = 90.3908. Structure annealed in 73 s, f = 284.925. Structure annealed in 71 s, f = 113.256. Structure annealed in 72 s, f = 64.5127. Structure annealed in 71 s, f = 61.7100. Structure annealed in 70 s, f = 63.0179. Structure annealed in 73 s, f = 145.275. Structure annealed in 73 s, f = 181.140. Structure annealed in 72 s, f = 70.1012. Structure annealed in 69 s, f = 72.5261. Structure annealed in 70 s, f = 70.2486. Structure annealed in 69 s, f = 60.6519. Structure annealed in 69 s, f = 66.4570. Structure annealed in 69 s, f = 63.9945. Structure annealed in 71 s, f = 63.7907. Structure annealed in 70 s, f = 62.2304. Structure annealed in 71 s, f = 65.2797. Structure annealed in 71 s, f = 54.4245. Structure annealed in 71 s, f = 147.244. Structure annealed in 74 s, f = 204.560. Structure annealed in 72 s, f = 67.0522. Structure annealed in 72 s, f = 101.164. Structure annealed in 69 s, f = 66.0166. Structure annealed in 70 s, f = 66.6664. Structure annealed in 71 s, f = 58.6822. Structure annealed in 69 s, f = 106.965. Structure annealed in 70 s, f = 58.8594. Structure annealed in 70 s, f = 93.5715. Structure annealed in 73 s, f = 106.530. Structure annealed in 71 s, f = 81.4566. Structure annealed in 70 s, f = 96.0966. Structure annealed in 70 s, f = 102.412. Structure annealed in 72 s, f = 72.1596. Structure annealed in 73 s, f = 138.076. Structure annealed in 76 s, f = 76.4579. Structure annealed in 72 s, f = 135.041. Structure annealed in 72 s, f = 188.815. Structure annealed in 72 s, f = 164.517. Structure annealed in 75 s, f = 238.706. Structure annealed in 74 s, f = 195.102. Structure annealed in 69 s, f = 80.0124. Structure annealed in 70 s, f = 67.8398. Structure annealed in 78 s, f = 81.0429. Structure annealed in 73 s, f = 95.8193. Structure annealed in 73 s, f = 64.4965. Structure annealed in 71 s, f = 70.2921. Structure annealed in 70 s, f = 68.3114. Structure annealed in 70 s, f = 115.137. Structure annealed in 81 s, f = 70.2867. Structure annealed in 70 s, f = 63.2671. Structure annealed in 71 s, f = 74.6786. Structure annealed in 70 s, f = 87.7142. Structure annealed in 72 s, f = 79.3199. Structure annealed in 81 s, f = 57.2691. Structure annealed in 71 s, f = 109.067. Structure annealed in 70 s, f = 88.4309. Structure annealed in 65 s, f = 68.9826. Structure annealed in 70 s, f = 65.7909. Structure annealed in 71 s, f = 61.0904. Structure annealed in 72 s, f = 68.7372. Structure annealed in 70 s, f = 77.7220. Structure annealed in 74 s, f = 263.350. Structure annealed in 82 s, f = 60.6369. Structure annealed in 84 s, f = 101.799. Structure annealed in 68 s, f = 77.4602. Structure annealed in 71 s, f = 73.1581. Structure annealed in 75 s, f = 197.823. Structure annealed in 75 s, f = 631.395. Structure annealed in 69 s, f = 63.1674. Structure annealed in 68 s, f = 68.1125. Structure annealed in 68 s, f = 61.3811. Structure annealed in 72 s, f = 164.916. Structure annealed in 83 s, f = 126.133. Structure annealed in 85 s, f = 67.2715. Structure annealed in 69 s, f = 67.0922. Structure annealed in 69 s, f = 71.1691. Structure annealed in 67 s, f = 77.5789. Structure annealed in 71 s, f = 62.3099. Structure annealed in 70 s, f = 66.4302. Structure annealed in 71 s, f = 70.9834. Structure annealed in 69 s, f = 59.3856. Structure annealed in 70 s, f = 79.9956. Structure annealed in 85 s, f = 81.8872. Structure annealed in 83 s, f = 61.8280. 100 structures finished in 776 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 54.42 25 0.0986 1.36 44 41.3 0.35 32 3.9775 17.42 2 57.27 19 0.0994 1.09 47 44.7 0.58 27 3.5713 12.70 3 58.68 25 0.1037 1.09 42 45.3 0.44 32 3.5425 12.73 4 58.86 22 0.1007 1.10 45 46.2 0.57 34 4.1946 23.18 5 59.39 31 0.1047 1.32 39 42.5 0.55 24 3.4575 14.05 6 59.54 30 0.1038 1.09 49 44.5 0.51 27 3.4562 14.36 7 59.71 24 0.1016 1.14 49 45.8 0.55 39 4.2050 13.52 8 60.64 26 0.1041 1.14 44 46.7 0.50 27 3.8707 19.21 9 60.65 28 0.1049 1.57 49 47.4 0.55 31 3.7168 23.10 10 61.09 28 0.1063 1.41 38 43.2 0.46 24 3.8299 18.49 11 61.38 30 0.1068 1.56 39 45.2 0.57 26 3.3561 16.75 12 61.71 29 0.1042 1.29 52 48.6 0.50 30 4.1145 23.99 13 61.83 27 0.1050 1.06 47 44.4 0.51 29 3.8804 19.18 14 62.19 26 0.1051 1.14 51 45.4 0.47 29 3.6715 20.86 15 62.23 29 0.1044 1.15 49 46.3 0.57 32 4.1193 23.05 16 62.31 26 0.1029 1.18 57 52.1 0.55 32 3.8760 18.74 17 63.02 31 0.1061 1.41 51 47.3 0.61 33 3.6715 14.84 18 63.17 30 0.1040 1.03 56 49.4 0.47 28 4.2345 21.36 19 63.27 24 0.1021 1.06 42 47.3 0.51 33 5.4518 41.15 20 63.79 28 0.1062 1.53 45 48.9 0.55 30 3.5231 15.24 Ave 60.76 27 0.1037 1.24 47 46.1 0.52 30 3.8860 19.20 +/- 2.24 3 0.0022 0.18 5 2.4 0.06 4 0.4476 6.20 Min 54.42 19 0.0986 1.03 38 41.3 0.35 24 3.3561 12.70 Max 63.79 31 0.1068 1.57 57 52.1 0.61 39 5.4518 41.15 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: 820 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. 1766 of 1766 peaks, 1766 of 1766 assignments selected. Volume of 1766 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% Chemical shift list "at5g39720.prot" read, 1529 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. 2761 of 4527 peaks, 2761 of 4527 assignments selected. Volume of 2761 peaks set. Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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% 5089 of 5089 peaks, 5089 of 5089 assignments selected. 0 of 5089 peaks, 0 of 5089 assignments selected. Assignment of 5089 peaks deleted. 5089 of 5089 peaks, 5089 of 5089 assignments selected. Distance constraint file "cycle3.upl" read, 1711 upper limits, 1994 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3080 upper limits added, 7/44 at lower/upper bound, average 4.06 A. 698 duplicate distance constraints deleted. 668 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1714 upper limits, 1973 assignments. Distance bounds: -2.99 A: 42 2.5% 3.00-3.99 A: 706 41.2% 4.00-4.99 A: 795 46.4% 5.00-5.99 A: 171 10.0% 6.00- A: 0 0.0% All: 1714 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, 1714 upper limits, 1973 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 69 s, f = 17.1593. Structure annealed in 67 s, f = 10.5657. Structure annealed in 70 s, f = 13.7833. Structure annealed in 68 s, f = 9.14481. Structure annealed in 69 s, f = 14.1431. Structure annealed in 69 s, f = 22.7387. Structure annealed in 67 s, f = 15.2091. Structure annealed in 66 s, f = 8.48758. Structure annealed in 70 s, f = 105.426. Structure annealed in 67 s, f = 11.3501. Structure annealed in 69 s, f = 120.666. Structure annealed in 69 s, f = 23.4321. Structure annealed in 68 s, f = 15.1615. Structure annealed in 67 s, f = 15.9779. Structure annealed in 68 s, f = 15.7557. Structure annealed in 67 s, f = 10.3698. Structure annealed in 69 s, f = 13.3816. Structure annealed in 68 s, f = 40.8637. Structure annealed in 72 s, f = 68.0664. Structure annealed in 70 s, f = 16.3547. Structure annealed in 67 s, f = 14.9876. Structure annealed in 67 s, f = 12.1513. Structure annealed in 71 s, f = 57.4033. Structure annealed in 68 s, f = 14.6479. Structure annealed in 69 s, f = 12.8201. Structure annealed in 70 s, f = 15.9268. Structure annealed in 71 s, f = 30.7510. Structure annealed in 70 s, f = 472.259. Structure annealed in 67 s, f = 30.5180. Structure annealed in 71 s, f = 12.8617. Structure annealed in 71 s, f = 12.3127. Structure annealed in 68 s, f = 15.3916. Structure annealed in 70 s, f = 18.6211. Structure annealed in 73 s, f = 9.01260. Structure annealed in 71 s, f = 17.1744. Structure annealed in 69 s, f = 14.7256. Structure annealed in 69 s, f = 83.5762. Structure annealed in 67 s, f = 11.0911. Structure annealed in 65 s, f = 15.7488. Structure annealed in 68 s, f = 8.63115. Structure annealed in 71 s, f = 14.5241. Structure annealed in 71 s, f = 51.5215. Structure annealed in 69 s, f = 43.6454. Structure annealed in 70 s, f = 20.2001. Structure annealed in 68 s, f = 12.5019. Structure annealed in 79 s, f = 76.0517. Structure annealed in 68 s, f = 13.4133. Structure annealed in 66 s, f = 15.7058. Structure annealed in 78 s, f = 10.6642. Structure annealed in 69 s, f = 12.5981. Structure annealed in 70 s, f = 12.6214. Structure annealed in 68 s, f = 30.1275. Structure annealed in 73 s, f = 168.163. Structure annealed in 69 s, f = 26.9118. Structure annealed in 64 s, f = 18.7759. Structure annealed in 71 s, f = 136.492. Structure annealed in 66 s, f = 18.5658. Structure annealed in 67 s, f = 13.2712. Structure annealed in 77 s, f = 13.4842. Structure annealed in 79 s, f = 5.57069. Structure annealed in 66 s, f = 12.5339. Structure annealed in 68 s, f = 15.5918. Structure annealed in 67 s, f = 9.85573. Structure annealed in 70 s, f = 20.7741. Structure annealed in 67 s, f = 15.0947. Structure annealed in 67 s, f = 37.1809. Structure annealed in 68 s, f = 13.0918. Structure annealed in 72 s, f = 165.120. Structure annealed in 80 s, f = 16.6173. Structure annealed in 84 s, f = 91.7532. Structure annealed in 74 s, f = 118.419. Structure annealed in 68 s, f = 55.5408. Structure annealed in 67 s, f = 24.5864. Structure annealed in 70 s, f = 27.4965. Structure annealed in 72 s, f = 253.478. Structure annealed in 68 s, f = 19.1456. Structure annealed in 67 s, f = 15.7108. Structure annealed in 70 s, f = 24.2181. Structure annealed in 82 s, f = 38.3461. Structure annealed in 90 s, f = 427.537. Structure annealed in 73 s, f = 504.435. Structure annealed in 64 s, f = 31.1411. Structure annealed in 71 s, f = 116.694. Structure annealed in 72 s, f = 134.240. Structure annealed in 73 s, f = 151.501. Structure annealed in 65 s, f = 16.6111. Structure annealed in 68 s, f = 15.3901. Structure annealed in 70 s, f = 17.3677. Structure annealed in 84 s, f = 62.2737. Structure annealed in 82 s, f = 11.0262. Structure annealed in 69 s, f = 39.9571. Structure annealed in 70 s, f = 28.1995. Structure annealed in 68 s, f = 9.62746. Structure annealed in 68 s, f = 12.3296. Structure annealed in 69 s, f = 10.2303. Structure annealed in 68 s, f = 43.3040. Structure annealed in 68 s, f = 40.8622. Structure annealed in 64 s, f = 19.8610. Structure annealed in 57 s, f = 8.93887. Structure annealed in 57 s, f = 89.9646. 100 structures finished in 744 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.57 0 0.0152 0.29 16 15.6 0.38 4 1.3971 7.29 2 8.49 2 0.0244 0.84 16 18.3 0.41 8 1.9637 10.77 3 8.63 5 0.0256 0.55 17 20.9 0.38 7 1.7359 8.30 4 8.94 8 0.0313 0.85 11 18.4 0.38 6 1.5904 7.45 5 9.01 6 0.0311 1.07 8 14.7 0.51 8 2.3163 20.87 6 9.14 7 0.0308 1.00 14 18.4 0.33 7 1.8272 8.52 7 9.63 6 0.0319 1.12 15 19.2 0.32 7 1.8128 15.25 8 9.86 13 0.0331 0.92 13 18.9 0.32 8 1.7938 8.25 9 10.23 6 0.0295 0.84 18 21.7 0.39 8 2.0733 12.54 10 10.37 7 0.0316 0.76 17 20.8 0.42 11 1.9745 9.80 11 10.57 13 0.0369 1.13 14 18.7 0.37 6 1.6527 8.26 12 10.66 8 0.0344 0.92 9 21.6 0.33 10 2.1515 9.00 13 11.03 9 0.0297 0.52 19 23.1 0.51 8 2.2029 17.24 14 11.09 8 0.0360 1.04 10 20.7 0.39 10 1.9667 7.22 15 11.35 8 0.0344 1.17 15 18.7 0.53 8 2.4240 20.76 16 12.15 6 0.0338 0.91 15 19.4 0.54 12 2.9258 21.90 17 12.31 11 0.0385 1.05 13 21.4 0.33 10 2.1730 9.81 18 12.33 10 0.0371 1.07 24 23.2 0.46 5 1.5638 7.71 19 12.50 9 0.0336 0.75 17 22.0 0.54 9 2.5374 21.34 20 12.53 11 0.0349 0.78 21 20.3 0.51 10 2.6582 20.38 Ave 10.32 8 0.0317 0.88 15 19.8 0.42 8 2.0371 12.63 +/- 1.70 3 0.0051 0.22 4 2.2 0.08 2 0.3843 5.47 Min 5.57 0 0.0152 0.29 8 14.7 0.32 4 1.3971 7.22 Max 12.53 13 0.0385 1.17 24 23.2 0.54 12 2.9258 21.90 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: 788 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. 1766 of 1766 peaks, 1766 of 1766 assignments selected. Volume of 1766 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% Chemical shift list "at5g39720.prot" read, 1529 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. 2761 of 4527 peaks, 2761 of 4527 assignments selected. Volume of 2761 peaks set. Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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% 5089 of 5089 peaks, 5089 of 5089 assignments selected. 0 of 5089 peaks, 0 of 5089 assignments selected. Assignment of 5089 peaks deleted. 5089 of 5089 peaks, 5089 of 5089 assignments selected. Distance constraint file "cycle4.upl" read, 1714 upper limits, 1973 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3061 upper limits added, 6/66 at lower/upper bound, average 4.09 A. 725 duplicate distance constraints deleted. 656 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1680 upper limits, 1876 assignments. Distance bounds: -2.99 A: 46 2.7% 3.00-3.99 A: 668 39.8% 4.00-4.99 A: 746 44.4% 5.00-5.99 A: 220 13.1% 6.00- A: 0 0.0% All: 1680 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, 1680 upper limits, 1876 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 6.92794. Structure annealed in 67 s, f = 6.59371. Structure annealed in 66 s, f = 6.22317. Structure annealed in 68 s, f = 21.7986. Structure annealed in 68 s, f = 7.54165. Structure annealed in 68 s, f = 9.11611. Structure annealed in 69 s, f = 125.738. Structure annealed in 68 s, f = 9.68271. Structure annealed in 64 s, f = 4.77016. Structure annealed in 65 s, f = 6.68441. Structure annealed in 65 s, f = 3.91158. Structure annealed in 65 s, f = 7.54264. Structure annealed in 67 s, f = 7.82554. Structure annealed in 67 s, f = 6.23445. Structure annealed in 64 s, f = 3.97066. Structure annealed in 67 s, f = 8.87229. Structure annealed in 67 s, f = 7.71721. Structure annealed in 71 s, f = 87.7817. Structure annealed in 67 s, f = 63.8387. Structure annealed in 74 s, f = 465.594. Structure annealed in 68 s, f = 73.8897. Structure annealed in 66 s, f = 13.7860. Structure annealed in 66 s, f = 17.6943. Structure annealed in 68 s, f = 18.7783. Structure annealed in 66 s, f = 8.31629. Structure annealed in 67 s, f = 13.3859. Structure annealed in 66 s, f = 28.5256. Structure annealed in 70 s, f = 114.107. Structure annealed in 67 s, f = 15.0702. Structure annealed in 70 s, f = 402.871. Structure annealed in 68 s, f = 23.5607. Structure annealed in 67 s, f = 16.9411. Structure annealed in 67 s, f = 69.9765. Structure annealed in 67 s, f = 7.07428. Structure annealed in 70 s, f = 14.6242. Structure annealed in 67 s, f = 22.5065. Structure annealed in 67 s, f = 6.58685. Structure annealed in 65 s, f = 5.24351. Structure annealed in 65 s, f = 5.35588. Structure annealed in 66 s, f = 7.66560. Structure annealed in 75 s, f = 568.702. Structure annealed in 65 s, f = 12.8097. Structure annealed in 67 s, f = 9.82342. Structure annealed in 66 s, f = 7.80199. Structure annealed in 67 s, f = 8.32539. Structure annealed in 71 s, f = 64.7916. Structure annealed in 67 s, f = 5.04975. Structure annealed in 70 s, f = 10.2721. Structure annealed in 67 s, f = 13.9573. Structure annealed in 70 s, f = 4.91763. Structure annealed in 67 s, f = 15.2130. Structure annealed in 68 s, f = 61.9904. Structure annealed in 65 s, f = 3.00270. Structure annealed in 67 s, f = 4.69829. Structure annealed in 69 s, f = 5.96233. Structure annealed in 65 s, f = 15.4360. Structure annealed in 66 s, f = 8.17627. Structure annealed in 66 s, f = 118.444. Structure annealed in 78 s, f = 68.2053. Structure annealed in 75 s, f = 5.24852. Structure annealed in 68 s, f = 8.14459. Structure annealed in 64 s, f = 3.62149. Structure annealed in 67 s, f = 21.3915. Structure annealed in 64 s, f = 16.3381. Structure annealed in 65 s, f = 5.36072. Structure annealed in 65 s, f = 17.3602. Structure annealed in 66 s, f = 17.8059. Structure annealed in 67 s, f = 8.31029. Structure annealed in 78 s, f = 7.99098. Structure annealed in 78 s, f = 6.67306. Structure annealed in 67 s, f = 7.83569. Structure annealed in 67 s, f = 4.82594. Structure annealed in 68 s, f = 29.6568. Structure annealed in 67 s, f = 5.56313. Structure annealed in 65 s, f = 8.44932. Structure annealed in 68 s, f = 5.51025. Structure annealed in 66 s, f = 32.5134. Structure annealed in 65 s, f = 8.03686. Structure annealed in 78 s, f = 5.29412. Structure annealed in 84 s, f = 127.999. Structure annealed in 67 s, f = 23.2516. Structure annealed in 66 s, f = 4.07539. Structure annealed in 68 s, f = 66.3773. Structure annealed in 65 s, f = 4.53781. Structure annealed in 68 s, f = 5.63060. Structure annealed in 67 s, f = 9.84193. Structure annealed in 65 s, f = 9.21980. Structure annealed in 73 s, f = 520.408. Structure annealed in 82 s, f = 6.18047. Structure annealed in 80 s, f = 5.86338. Structure annealed in 67 s, f = 5.60784. Structure annealed in 67 s, f = 91.7063. Structure annealed in 66 s, f = 17.0188. Structure annealed in 66 s, f = 80.7329. Structure annealed in 65 s, f = 10.1175. Structure annealed in 66 s, f = 5.47213. Structure annealed in 68 s, f = 15.9181. Structure annealed in 64 s, f = 20.4868. Structure annealed in 56 s, f = 5.37075. Structure annealed in 56 s, f = 5.82668. 100 structures finished in 728 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.00 12 0.0143 0.47 7 9.1 0.31 0 1.0216 4.94 2 3.62 23 0.0172 0.39 4 10.1 0.31 1 1.3415 13.03 3 3.91 20 0.0132 0.28 11 12.2 0.38 1 0.9933 5.80 4 3.97 18 0.0139 0.37 9 12.1 0.30 3 1.1951 6.41 5 4.08 20 0.0142 0.41 9 11.9 0.31 1 1.3979 13.95 6 4.54 14 0.0164 0.54 12 12.5 0.33 2 1.3777 9.85 7 4.70 16 0.0166 0.38 11 13.1 0.33 4 1.3288 6.49 8 4.77 18 0.0165 0.41 9 12.7 0.31 3 1.5988 12.33 9 4.83 23 0.0246 1.16 7 11.7 0.32 0 0.8851 4.54 10 4.92 24 0.0196 0.51 10 12.9 0.32 3 1.5198 12.31 11 5.05 25 0.0202 0.44 8 12.1 0.36 5 1.5534 13.45 12 5.24 21 0.0209 0.48 9 12.3 0.32 2 1.6893 13.77 13 5.25 31 0.0210 0.57 9 13.2 0.34 2 1.4411 12.81 14 5.29 28 0.0198 0.47 12 14.3 0.31 3 1.1697 8.17 15 5.36 19 0.0178 0.59 12 13.8 0.42 5 1.6630 12.72 16 5.36 22 0.0257 1.16 11 11.3 0.32 0 0.9805 4.25 17 5.37 19 0.0255 1.14 8 11.4 0.32 0 0.9737 4.87 18 5.47 24 0.0193 0.47 8 15.7 0.35 2 1.4877 9.18 19 5.51 29 0.0173 0.39 13 15.3 0.33 3 1.6249 12.82 20 5.56 28 0.0219 0.45 7 13.5 0.33 7 1.6607 7.91 Ave 4.79 22 0.0188 0.55 9 12.6 0.33 2 1.3452 9.48 +/- 0.70 5 0.0037 0.26 2 1.5 0.03 2 0.2582 3.50 Min 3.00 12 0.0132 0.28 4 9.1 0.30 0 0.8851 4.25 Max 5.56 31 0.0257 1.16 13 15.7 0.42 7 1.6893 13.95 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: 772 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. 1766 of 1766 peaks, 1766 of 1766 assignments selected. Volume of 1766 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% Chemical shift list "at5g39720.prot" read, 1529 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. 2761 of 4527 peaks, 2761 of 4527 assignments selected. Volume of 2761 peaks set. Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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% 5089 of 5089 peaks, 5089 of 5089 assignments selected. 0 of 5089 peaks, 0 of 5089 assignments selected. Assignment of 5089 peaks deleted. 5089 of 5089 peaks, 5089 of 5089 assignments selected. Distance constraint file "cycle5.upl" read, 1680 upper limits, 1876 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3037 upper limits added, 6/72 at lower/upper bound, average 4.08 A. 748 duplicate distance constraints deleted. 650 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1639 upper limits, 1779 assignments. Distance bounds: -2.99 A: 43 2.6% 3.00-3.99 A: 652 39.8% 4.00-4.99 A: 723 44.1% 5.00-5.99 A: 221 13.5% 6.00- A: 0 0.0% All: 1639 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, 1639 upper limits, 1779 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 27.8601. Structure annealed in 65 s, f = 4.91625. Structure annealed in 67 s, f = 10.5296. Structure annealed in 73 s, f = 441.575. Structure annealed in 65 s, f = 7.01688. Structure annealed in 73 s, f = 274.424. Structure annealed in 66 s, f = 19.3259. Structure annealed in 75 s, f = 435.059. Structure annealed in 65 s, f = 10.9721. Structure annealed in 65 s, f = 6.10882. Structure annealed in 66 s, f = 3.80915. Structure annealed in 65 s, f = 7.26749. Structure annealed in 68 s, f = 12.1136. Structure annealed in 65 s, f = 8.50559. Structure annealed in 71 s, f = 147.222. Structure annealed in 65 s, f = 8.10794. Structure annealed in 68 s, f = 87.5591. Structure annealed in 65 s, f = 3.72160. Structure annealed in 67 s, f = 21.6838. Structure annealed in 65 s, f = 9.21515. Structure annealed in 68 s, f = 120.328. Structure annealed in 66 s, f = 10.9629. Structure annealed in 65 s, f = 4.23547. Structure annealed in 67 s, f = 7.02413. Structure annealed in 65 s, f = 4.71847. Structure annealed in 64 s, f = 3.28408. Structure annealed in 67 s, f = 29.8142. Structure annealed in 66 s, f = 5.46656. Structure annealed in 64 s, f = 4.38224. Structure annealed in 65 s, f = 5.43676. Structure annealed in 65 s, f = 10.2651. Structure annealed in 66 s, f = 3.36653. Structure annealed in 67 s, f = 8.62867. Structure annealed in 67 s, f = 12.1210. Structure annealed in 74 s, f = 370.081. Structure annealed in 67 s, f = 45.6762. Structure annealed in 69 s, f = 113.538. Structure annealed in 66 s, f = 2.65866. Structure annealed in 65 s, f = 9.33160. Structure annealed in 66 s, f = 20.0038. Structure annealed in 64 s, f = 5.00836. Structure annealed in 64 s, f = 2.79295. Structure annealed in 69 s, f = 238.181. Structure annealed in 67 s, f = 7.74905. Structure annealed in 65 s, f = 4.51642. Structure annealed in 66 s, f = 12.4306. Structure annealed in 66 s, f = 6.70507. Structure annealed in 68 s, f = 8.76287. Structure annealed in 66 s, f = 7.53811. Structure annealed in 68 s, f = 6.55009. Structure annealed in 65 s, f = 23.2942. Structure annealed in 66 s, f = 3.83725. Structure annealed in 65 s, f = 3.70711. Structure annealed in 70 s, f = 15.3519. Structure annealed in 66 s, f = 11.1352. Structure annealed in 68 s, f = 6.92140. Structure annealed in 75 s, f = 9.22138. Structure annealed in 67 s, f = 67.2607. Structure annealed in 71 s, f = 7.85964. Structure annealed in 68 s, f = 11.3247. Structure annealed in 66 s, f = 7.11318. Structure annealed in 68 s, f = 8.63905. Structure annealed in 65 s, f = 5.06575. Structure annealed in 64 s, f = 9.59080. Structure annealed in 68 s, f = 24.7786. Structure annealed in 61 s, f = 9.15127. Structure annealed in 69 s, f = 65.4831. Structure annealed in 73 s, f = 142.352. Structure annealed in 79 s, f = 8.41979. Structure annealed in 83 s, f = 196.557. Structure annealed in 64 s, f = 4.99972. Structure annealed in 65 s, f = 10.6477. Structure annealed in 66 s, f = 8.19542. Structure annealed in 65 s, f = 24.6542. Structure annealed in 65 s, f = 24.9708. Structure annealed in 65 s, f = 6.91709. Structure annealed in 67 s, f = 4.38205. Structure annealed in 65 s, f = 5.74026. Structure annealed in 79 s, f = 30.4313. Structure annealed in 79 s, f = 4.95786. Structure annealed in 67 s, f = 9.94739. Structure annealed in 70 s, f = 35.3361. Structure annealed in 65 s, f = 9.27442. Structure annealed in 72 s, f = 401.027. Structure annealed in 68 s, f = 90.6015. Structure annealed in 66 s, f = 1.84177. Structure annealed in 68 s, f = 56.7886. Structure annealed in 69 s, f = 4.66833. Structure annealed in 80 s, f = 27.2663. Structure annealed in 84 s, f = 90.5132. Structure annealed in 66 s, f = 4.04976. Structure annealed in 61 s, f = 6.44396. Structure annealed in 68 s, f = 6.62520. Structure annealed in 67 s, f = 7.21174. Structure annealed in 65 s, f = 12.0721. Structure annealed in 67 s, f = 6.39897. Structure annealed in 66 s, f = 7.52853. Structure annealed in 66 s, f = 59.3517. Structure annealed in 59 s, f = 38.9589. Structure annealed in 54 s, f = 8.53295. 100 structures finished in 714 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.84 10 0.0096 0.25 4 6.6 0.30 0 0.8751 4.40 2 2.66 16 0.0158 0.51 5 7.3 0.30 1 0.9112 6.41 3 2.79 13 0.0189 0.70 4 7.1 0.30 0 0.6972 4.01 4 3.28 11 0.0114 0.38 8 10.7 0.40 0 0.8060 4.54 5 3.37 13 0.0127 0.35 7 11.1 0.33 0 0.7402 4.03 6 3.71 16 0.0186 0.80 8 9.7 0.32 0 0.6753 3.63 7 3.72 15 0.0165 0.51 10 10.9 0.30 1 0.9414 7.93 8 3.81 18 0.0168 0.43 8 11.0 0.30 2 1.0719 5.71 9 3.84 17 0.0213 0.80 7 9.6 0.30 0 0.8843 4.99 10 4.05 17 0.0163 0.40 11 12.3 0.32 0 0.8323 4.32 11 4.24 27 0.0190 0.44 8 12.1 0.33 2 1.1866 6.56 12 4.38 18 0.0246 1.05 7 8.6 0.30 1 0.8412 5.40 13 4.38 19 0.0178 0.51 11 11.3 0.39 2 1.1447 6.97 14 4.52 29 0.0218 0.43 7 10.7 0.32 5 1.3991 7.20 15 4.67 22 0.0265 1.04 7 9.0 0.33 0 0.6869 3.81 16 4.72 22 0.0201 0.42 10 12.5 0.36 2 1.1105 6.00 17 4.92 23 0.0214 0.70 9 11.5 0.30 2 1.2065 8.17 18 4.96 25 0.0226 0.62 10 11.8 0.33 0 1.1192 4.97 19 5.00 20 0.0261 1.07 6 10.3 0.30 5 1.4450 7.88 20 5.01 24 0.0198 0.51 9 14.6 0.36 2 1.0683 5.41 Ave 3.99 19 0.0189 0.60 8 10.4 0.33 1 0.9822 5.62 +/- 0.85 5 0.0044 0.24 2 1.9 0.03 2 0.2213 1.42 Min 1.84 10 0.0096 0.25 4 6.6 0.30 0 0.6753 3.63 Max 5.01 29 0.0265 1.07 11 14.6 0.40 5 1.4450 8.17 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: 758 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, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. 1766 of 1766 peaks, 1766 of 1766 assignments selected. Volume of 1766 peaks set. Calibration constant for peak list 1: 6.24E+06 Upper limit set for 1766 peaks. Distance bounds: -2.99 A: 192 10.9% 3.00-3.99 A: 772 43.7% 4.00-4.99 A: 725 41.1% 5.00-5.99 A: 74 4.2% 6.00- A: 0 0.0% All: 1766 100.0% Chemical shift list "at5g39720.prot" read, 1529 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** 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 1217 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 2347. *** 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: 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: 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. *** WARNING: Inconsistent heavy atom assignment for peak 3295. *** WARNING: Inconsistent heavy atom assignment for peak 3296. *** WARNING: Inconsistent heavy atom assignment for peak 3297. *** WARNING: Inconsistent heavy atom assignment for peak 3298. *** WARNING: Inconsistent heavy atom assignment for peak 3299. *** WARNING: Inconsistent heavy atom assignment for peak 3300. *** WARNING: Inconsistent heavy atom assignment for peak 3301. *** WARNING: Inconsistent heavy atom assignment for peak 3302. *** WARNING: Inconsistent heavy atom assignment for peak 3303. *** WARNING: Inconsistent heavy atom assignment for peak 3304. *** WARNING: Inconsistent heavy atom assignment for peak 3337. *** WARNING: Inconsistent heavy atom assignment for peak 3338. *** WARNING: Inconsistent heavy atom assignment for peak 3403. *** WARNING: Inconsistent heavy atom assignment for peak 3404. *** WARNING: Inconsistent heavy atom assignment for peak 3405. *** WARNING: Inconsistent heavy atom assignment for peak 3406. *** WARNING: Inconsistent heavy atom assignment for peak 3408. *** WARNING: Inconsistent heavy atom assignment for peak 3409. Peak list "c13no.peaks" read, 2761 peaks, 1192 assignments. 2761 of 4527 peaks, 2761 of 4527 assignments selected. Volume of 2761 peaks set. Calibration constant for peak list 2: 8.97E+06 Upper limit set for 2761 peaks. Distance bounds: -2.99 A: 446 16.2% 3.00-3.99 A: 1098 39.8% 4.00-4.99 A: 1079 39.1% 5.00-5.99 A: 135 4.9% 6.00- A: 0 0.0% All: 2761 100.0% Chemical shift list "at5g39720.prot" read, 1529 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 5089 peaks, 562 of 5089 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% 5089 of 5089 peaks, 5089 of 5089 assignments selected. 0 of 5089 peaks, 0 of 5089 assignments selected. Assignment of 5089 peaks deleted. 5089 of 5089 peaks, 5089 of 5089 assignments selected. Distance constraint file "cycle6.upl" read, 1639 upper limits, 1779 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1766 of 5089 peaks, 1860 of 5452 assignments selected. Peak list "n15no-cycle7.peaks" written, 1766 peaks, 1354 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1766 peaks, 1098 assignments. 2761 of 5089 peaks, 3021 of 5452 assignments selected. Peak list "c13no-cycle7.peaks" written, 2761 peaks, 2313 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2761 peaks, 1192 assignments. 562 of 5089 peaks, 571 of 5452 assignments selected. Peak list "c13ar-cycle7.peaks" written, 562 peaks, 221 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 562 peaks, 164 assignments. 3015 upper limits added, 6/83 at lower/upper bound, average 4.08 A. 748 duplicate distance constraints deleted. 205 ambiguous distance constraints replaced by 343 unambiguous ones. 760 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1645 upper limits, 1645 assignments. Distance bounds: -2.99 A: 42 2.6% 3.00-3.99 A: 637 38.7% 4.00-4.99 A: 707 43.0% 5.00-5.99 A: 259 15.7% 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. Distance constraint file "cycle7.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 65 s, f = 6.28099. Structure annealed in 69 s, f = 92.7581. Structure annealed in 67 s, f = 20.6647. Structure annealed in 68 s, f = 52.8134. Structure annealed in 67 s, f = 6.55086. Structure annealed in 64 s, f = 5.40940. Structure annealed in 66 s, f = 12.6803. Structure annealed in 62 s, f = 3.75621. Structure annealed in 63 s, f = 4.16785. Structure annealed in 63 s, f = 5.10057. Structure annealed in 67 s, f = 97.1663. Structure annealed in 66 s, f = 10.9186. Structure annealed in 61 s, f = 24.6833. Structure annealed in 63 s, f = 2.53332. Structure annealed in 66 s, f = 25.5919. Structure annealed in 64 s, f = 6.04584. Structure annealed in 68 s, f = 30.6345. Structure annealed in 64 s, f = 2.46580. Structure annealed in 65 s, f = 4.94981. Structure annealed in 61 s, f = 4.40274. Structure annealed in 63 s, f = 2.85128. Structure annealed in 66 s, f = 22.1470. Structure annealed in 67 s, f = 29.5233. Structure annealed in 63 s, f = 7.49138. Structure annealed in 64 s, f = 5.49074. Structure annealed in 65 s, f = 7.93942. Structure annealed in 65 s, f = 7.45945. Structure annealed in 67 s, f = 8.37343. Structure annealed in 65 s, f = 3.48300. Structure annealed in 62 s, f = 13.6273. Structure annealed in 67 s, f = 9.78005. Structure annealed in 65 s, f = 5.36426. Structure annealed in 66 s, f = 10.0640. Structure annealed in 63 s, f = 8.59435. Structure annealed in 64 s, f = 5.05642. Structure annealed in 64 s, f = 5.39083. Structure annealed in 65 s, f = 9.48486. Structure annealed in 65 s, f = 44.9128. Structure annealed in 67 s, f = 3.61672. Structure annealed in 69 s, f = 42.5105. Structure annealed in 63 s, f = 5.43772. Structure annealed in 64 s, f = 8.58295. Structure annealed in 65 s, f = 7.98952. Structure annealed in 63 s, f = 5.90382. Structure annealed in 66 s, f = 3.18379. Structure annealed in 69 s, f = 5.60201. Structure annealed in 64 s, f = 3.38726. Structure annealed in 65 s, f = 4.35353. Structure annealed in 65 s, f = 5.05532. Structure annealed in 71 s, f = 66.7032. Structure annealed in 65 s, f = 7.46341. Structure annealed in 65 s, f = 15.7974. Structure annealed in 65 s, f = 3.74746. Structure annealed in 66 s, f = 12.0128. Structure annealed in 67 s, f = 29.3244. Structure annealed in 68 s, f = 3.46309. Structure annealed in 65 s, f = 4.24153. Structure annealed in 71 s, f = 3.01340. Structure annealed in 66 s, f = 9.17326. Structure annealed in 66 s, f = 7.30294. Structure annealed in 67 s, f = 8.68554. Structure annealed in 63 s, f = 3.68635. Structure annealed in 67 s, f = 39.0628. Structure annealed in 64 s, f = 11.0232. Structure annealed in 69 s, f = 66.1506. Structure annealed in 65 s, f = 8.23498. Structure annealed in 78 s, f = 13.7798. Structure annealed in 66 s, f = 4.66763. Structure annealed in 78 s, f = 7.15391. Structure annealed in 66 s, f = 4.36578. Structure annealed in 67 s, f = 40.8702. Structure annealed in 65 s, f = 5.38176. Structure annealed in 65 s, f = 10.1741. Structure annealed in 66 s, f = 8.14145. Structure annealed in 65 s, f = 111.515. Structure annealed in 64 s, f = 6.39817. Structure annealed in 66 s, f = 9.03343. Structure annealed in 65 s, f = 7.50779. Structure annealed in 79 s, f = 5.10301. Structure annealed in 77 s, f = 4.37467. Structure annealed in 66 s, f = 99.9357. Structure annealed in 66 s, f = 16.2264. Structure annealed in 64 s, f = 5.13033. Structure annealed in 67 s, f = 6.51036. Structure annealed in 66 s, f = 3.86267. Structure annealed in 64 s, f = 6.07556. Structure annealed in 68 s, f = 22.2483. Structure annealed in 67 s, f = 57.5758. Structure annealed in 78 s, f = 4.19746. Structure annealed in 87 s, f = 545.267. Structure annealed in 65 s, f = 6.59588. Structure annealed in 65 s, f = 11.7641. Structure annealed in 65 s, f = 17.4858. Structure annealed in 69 s, f = 35.6276. Structure annealed in 65 s, f = 2.92670. Structure annealed in 65 s, f = 8.63187. Structure annealed in 63 s, f = 8.83510. Structure annealed in 62 s, f = 6.38947. Structure annealed in 79 s, f = 20.9373. Structure annealed in 79 s, f = 9.62660. 100 structures finished in 729 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.47 15 0.0149 0.43 4 7.7 0.29 1 0.8817 6.55 2 2.53 17 0.0148 0.41 6 7.7 0.32 1 0.8520 5.75 3 2.85 8 0.0087 0.21 12 8.8 0.32 1 0.7700 5.10 4 2.93 15 0.0160 0.38 6 8.2 0.32 0 0.7519 4.20 5 3.01 22 0.0183 0.38 5 9.1 0.30 0 0.8291 4.77 6 3.18 14 0.0160 0.38 5 10.3 0.30 0 0.7650 4.18 7 3.39 11 0.0195 0.79 7 7.6 0.31 1 0.8255 6.63 8 3.46 17 0.0132 0.25 8 9.2 0.50 0 0.7508 4.80 9 3.48 19 0.0217 0.68 6 7.5 0.30 1 0.8914 8.47 10 3.62 20 0.0175 0.59 9 9.7 0.33 2 0.9847 5.32 11 3.69 19 0.0165 0.40 7 11.8 0.32 0 0.7891 3.91 12 3.75 16 0.0200 0.68 7 9.2 0.33 0 0.8618 4.70 13 3.76 15 0.0205 0.62 5 8.3 0.35 4 1.3224 9.41 14 3.86 19 0.0206 0.78 8 9.3 0.30 1 1.0119 6.67 15 4.17 14 0.0206 0.65 10 11.2 0.30 1 1.0063 5.67 16 4.20 16 0.0249 0.84 6 8.8 0.30 1 0.9877 5.25 17 4.24 18 0.0211 0.60 8 11.2 0.30 0 0.9112 4.85 18 4.35 22 0.0206 0.67 8 12.6 0.30 3 1.2185 7.28 19 4.37 15 0.0220 0.63 10 10.3 0.31 1 1.0099 6.16 20 4.37 18 0.0255 0.61 7 9.1 0.30 2 0.9154 5.54 Ave 3.58 17 0.0187 0.55 7 9.4 0.32 1 0.9168 5.76 +/- 0.59 3 0.0039 0.18 2 1.4 0.04 1 0.1469 1.39 Min 2.47 8 0.0087 0.21 4 7.5 0.29 0 0.7508 3.91 Max 4.37 22 0.0255 0.84 12 12.6 0.50 4 1.3224 9.41 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: 773 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, 1645 upper limits, 1645 assignments. Chemical shift list "at5g39720.prot" read, 1529 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: Inconsistent heavy atom assignment for peak 575. *** 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, 1766 peaks, 1098 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 1.1197 20 ******************** swapped 18 HIS HB2 HB3 0.5375 20 ******************** swapped 32 ILE HG12 HG13 1.1232 20 -------------------- as input 40 PRO HG2 HG3 0.2543 20 ******************** swapped 42 ILE HG12 HG13 0.3575 20 ******************** swapped 47 LEU HB2 HB3 0.6284 20 ******************** swapped 48 PRO HG2 HG3 0.8609 20 -------------------- as input 48 PRO HD2 HD3 0.2595 20 -------------------- as input 50 PHE HB2 HB3 1.0607 20 ******************** swapped 76 LEU HB2 HB3 1.6808 20 -------------------- as input 83 GLU HB2 HB3 0.2137 20 ******************** swapped 84 LEU HB2 HB3 1.2212 20 ******************** swapped 86 ASN HB2 HB3 1.1178 20 -------------------- as input 97 ARG HB2 HB3 1.8073 20 -------------------- as input 98 VAL QG1 QG2 7.4139 20 -------------------- as input 111 MET HB2 HB3 0.8912 20 -------------------- as input 113 VAL QG1 QG2 18.4760 20 ******************** swapped 116 TYR HB2 HB3 0.5993 20 -------------------- as input 118 TRP HB2 HB3 0.7036 20 -------------------- as input 154 LYS HB2 HB3 1.4851 20 ******************** swapped 20 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1529 chemical shifts. Macro file "finalstereo.cya" written, 20 stereospecific assignments. Number of modified constraints: 1700 Distance constraint file "final.upl" written, 1700 upper limits, 1700 assignments. Distance bounds: -2.99 A: 54 3.2% 3.00-3.99 A: 664 39.1% 4.00-4.99 A: 751 44.2% 5.00-5.99 A: 231 13.6% 6.00- A: 0 0.0% All: 1700 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 20 stereospecific assignments defined. Distance constraint file "final.upl" read, 1700 upper limits, 1700 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 75 s, f = 331.088. Structure annealed in 72 s, f = 24.8420. Structure annealed in 71 s, f = 161.778. Structure annealed in 69 s, f = 15.9370. Structure annealed in 73 s, f = 339.986. Structure annealed in 71 s, f = 0.966878. Structure annealed in 64 s, f = 1.49072. Structure annealed in 66 s, f = 1.33298. Structure annealed in 67 s, f = 1.23495. Structure annealed in 69 s, f = 36.8200. Structure annealed in 69 s, f = 1.61787. Structure annealed in 66 s, f = 2.60891. Structure annealed in 66 s, f = 3.07985. Structure annealed in 67 s, f = 1.18336. Structure annealed in 66 s, f = 2.57946. Structure annealed in 63 s, f = 5.08259. Structure annealed in 69 s, f = 3.37219. Structure annealed in 68 s, f = 13.1303. Structure annealed in 68 s, f = 1.01771. Structure annealed in 68 s, f = 3.06923. Structure annealed in 72 s, f = 1.13137. Structure annealed in 69 s, f = 1.25544. Structure annealed in 69 s, f = 1.08730. Structure annealed in 61 s, f = 1.48383. Structure annealed in 68 s, f = 9.06586. Structure annealed in 67 s, f = 1.97836. Structure annealed in 70 s, f = 50.0340. Structure annealed in 63 s, f = 6.08897. Structure annealed in 67 s, f = 2.03055. Structure annealed in 63 s, f = 2.60427. Structure annealed in 67 s, f = 5.99289. Structure annealed in 76 s, f = 1.41236. Structure annealed in 65 s, f = 1.76833. Structure annealed in 67 s, f = 0.632904. Structure annealed in 66 s, f = 1.90222. Structure annealed in 68 s, f = 4.81874. Structure annealed in 80 s, f = 90.1041. Structure annealed in 67 s, f = 2.34422. Structure annealed in 69 s, f = 1.02304. Structure annealed in 66 s, f = 3.74758. Structure annealed in 68 s, f = 49.9450. Structure annealed in 65 s, f = 13.1793. Structure annealed in 68 s, f = 7.16263. Structure annealed in 62 s, f = 1.60952. Structure annealed in 66 s, f = 2.44069. Structure annealed in 67 s, f = 1.36727. Structure annealed in 65 s, f = 1.85833. Structure annealed in 69 s, f = 3.83915. Structure annealed in 78 s, f = 3.20607. Structure annealed in 78 s, f = 3.08618. Structure annealed in 62 s, f = 5.47226. Structure annealed in 73 s, f = 322.543. Structure annealed in 65 s, f = 5.26602. Structure annealed in 67 s, f = 5.14924. Structure annealed in 68 s, f = 9.16470. Structure annealed in 66 s, f = 1.84763. Structure annealed in 65 s, f = 1.71871. Structure annealed in 67 s, f = 1.56893. Structure annealed in 85 s, f = 95.3296. Structure annealed in 80 s, f = 2.03128. Structure annealed in 66 s, f = 2.02865. Structure annealed in 66 s, f = 2.19197. Structure annealed in 66 s, f = 0.932685. Structure annealed in 66 s, f = 1.82562. Structure annealed in 68 s, f = 4.33864. Structure annealed in 66 s, f = 3.85351. Structure annealed in 68 s, f = 3.86964. Structure annealed in 71 s, f = 25.0480. Structure annealed in 81 s, f = 1.07617. Structure annealed in 80 s, f = 1.37201. Structure annealed in 65 s, f = 11.2245. Structure annealed in 68 s, f = 11.8855. Structure annealed in 71 s, f = 40.8601. Structure annealed in 63 s, f = 2.11165. Structure annealed in 62 s, f = 1.72646. Structure annealed in 66 s, f = 2.29819. Structure annealed in 66 s, f = 2.58141. Structure annealed in 69 s, f = 0.725652. Structure annealed in 81 s, f = 0.642534. Structure annealed in 81 s, f = 1.43035. Structure annealed in 64 s, f = 1.81298. Structure annealed in 66 s, f = 0.698800. Structure annealed in 64 s, f = 4.96918. Structure annealed in 68 s, f = 2.45057. Structure annealed in 72 s, f = 73.5234. Structure annealed in 66 s, f = 2.92855. Structure annealed in 66 s, f = 1.66110. Structure annealed in 66 s, f = 0.960873. Structure annealed in 69 s, f = 56.3404. Structure annealed in 69 s, f = 28.3348. Structure annealed in 66 s, f = 1.15149. Structure annealed in 85 s, f = 52.2374. Structure annealed in 67 s, f = 4.32949. Structure annealed in 86 s, f = 21.2316. Structure annealed in 65 s, f = 2.33352. Structure annealed in 66 s, f = 2.26592. Structure annealed in 68 s, f = 2.20780. Structure annealed in 65 s, f = 2.14202. Structure annealed in 67 s, f = 3.79208. Structure annealed in 66 s, f = 23.4027. 100 structures finished in 739 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.63 1 0.0053 0.33 2 2.3 0.27 0 0.2640 2.45 2 0.64 0 0.0026 0.08 2 3.0 0.25 0 0.4270 2.59 3 0.70 1 0.0035 0.12 2 3.3 0.25 0 0.4439 2.70 4 0.73 4 0.0055 0.20 1 3.4 0.30 0 0.4283 2.33 5 0.93 2 0.0041 0.16 3 3.8 0.28 0 0.2627 2.45 6 0.96 2 0.0078 0.48 2 2.8 0.33 0 0.3244 2.38 7 0.97 1 0.0027 0.14 3 4.0 0.30 0 0.3320 2.30 8 1.02 1 0.0033 0.13 4 4.0 0.29 0 0.2971 2.45 9 1.02 2 0.0039 0.15 3 4.0 0.29 0 0.5990 4.41 10 1.08 4 0.0053 0.19 2 4.2 0.30 0 0.4258 3.22 11 1.09 1 0.0029 0.11 5 4.4 0.27 0 0.3264 2.35 12 1.13 2 0.0050 0.22 4 4.1 0.26 0 0.5046 2.56 13 1.15 3 0.0044 0.20 3 5.1 0.25 0 0.4516 2.04 14 1.18 2 0.0050 0.23 3 4.7 0.30 0 0.6479 3.75 15 1.23 6 0.0063 0.18 1 5.3 0.26 0 0.5675 4.42 16 1.26 1 0.0037 0.13 4 5.1 0.27 0 0.2889 2.47 17 1.33 4 0.0096 0.54 2 3.9 0.25 0 0.4957 2.74 18 1.37 4 0.0052 0.20 4 5.1 0.30 0 0.4410 2.41 19 1.37 3 0.0054 0.24 3 6.1 0.26 0 0.4844 3.05 20 1.41 3 0.0058 0.25 3 5.5 0.30 0 0.5871 3.11 Ave 1.06 2 0.0049 0.21 3 4.2 0.28 0 0.4300 2.81 +/- 0.24 1 0.0017 0.11 1 1.0 0.02 0 0.1136 0.66 Min 0.63 0 0.0026 0.08 1 2.3 0.25 0 0.2627 2.04 Max 1.41 6 0.0096 0.54 5 6.1 0.33 0 0.6479 4.42 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 ------ --- --- --- --- 1 113 37 3 0 2 119 32 2 0 3 112 36 3 2 (HIS 7, ASP 13) 4 116 31 5 1 (LYS 156) 5 114 30 7 2 (ASP 13, ARG 58) 6 116 36 1 0 7 115 30 6 2 (LEU 55, ARG 58) 8 116 34 3 0 9 118 31 3 1 (ARG 54) 10 114 26 8 5 (LYS 56, TYR 60, LYS 121, LYS 155, ASP 163) 11 117 32 3 1 (LEU 55) 12 123 27 2 1 (LEU 55) 13 108 36 7 2 (HIS 7, ASN 162) 14 115 31 5 2 (LYS 155, GLU 171) 15 119 27 6 1 (LYS 121) 16 121 25 5 2 (ASP 13, ASP 123) 17 119 29 4 1 (ASP 13) 18 111 36 4 2 (HIS 5, ASP 123) 19 117 33 1 2 (HIS 6, LEU 59) 20 112 36 5 0 all 75.7% 20.8% 2.7% 0.9% Postscript file "rama.ps" written. Computation time for final structure calculation: 780 s Total computation time: 6813 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 01-Sep-2005 17:27:22