Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 05-Sep-2005 15:21:29 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node8.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-node5.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, 1531 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 GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG MET 35 HB2 HG2 QE LEU 36 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 225 missing chemical shifts, completeness 76.6%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 N GLY 92 93.314 4.12 109.42 3.91 99.10 120.10 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1100 0.006 0.003 1.279 0.056 10 0.030 2 1172 0.000 0.000 0.792 0.024 2 0.030 3 1172 0.007 -2.963 881.052 51.480 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 HB3 ARG 104 2.130 2.144 0.044 4 HB2 GLU 105 1.745 1.763 0.037 3 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 13 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 12 447 1 -0.044 HB3 ARG 104 492 1 -0.032 H THR 80 506 1 -0.037 HB2 GLU 105 509 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 19 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1220 0.002 0.003 0.670 0.024 24 0.030 2 1755 -0.004 -0.006 0.384 0.018 25 0.030 3 1755 -0.028 -0.549 961.117 23.344 84 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CB SER 14 63.879 64.213 0.334 1 CB LEU 15 42.861 42.534 0.327 4 HB3 LEU 15 1.605 1.573 0.034 7 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 7 CB THR 46 71.300 29.890 41.410 9 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 CA ARG 104 58.161 57.728 0.433 2 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 38 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 11 2 -0.034 HB3 LEU 15 11 3 -0.327 CB LEU 15 15 2 -0.034 HB3 LEU 15 15 3 -0.327 CB LEU 15 120 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 44 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 3470 3 -0.433 CA ARG 104 3481 3 -0.433 CA ARG 104 3492 3 0.334 CB SER 44 3493 3 0.334 CB SER 14 3512 3 -41.410 CB THR 46 3513 3 -41.410 CB THR 46 3514 3 -41.410 CB THR 46 3515 3 -41.410 CB THR 46 3516 3 -41.410 CB THR 46 3517 3 -41.410 CB THR 46 3518 3 -41.410 CB THR 46 3519 3 -41.410 CB THR 46 3520 3 -41.410 CB THR 46 3522 2 -0.032 HB3 LEU 15 3522 3 -0.327 CB LEU 15 3523 2 -0.032 HB3 LEU 15 3523 3 -0.327 CB LEU 15 133 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 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 2 168 -0.007 -0.007 0.033 0.009 1 0.030 3 168 0.000 -0.007 0.396 0.053 3 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 4 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 53 695 3 -0.396 CE1 PHE 53 4 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 10 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 10 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 12 s, f = 4.93047. Structure minimized in 8 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 9 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 11 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 9 s, f = 3.96525. Structure minimized in 9 s, f = 7.55301. Structure minimized in 9 s, f = 3.68993. Structure minimized in 8 s, f = 4.11759. Structure minimized in 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 10 s, f = 3.50322. Structure minimized in 8 s, f = 4.14277. Structure minimized in 7 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 9 s, f = 6.19448. Structure minimized in 8 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 8 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 7 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 10 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 9 s, f = 3.29752. Structure minimized in 7 s, f = 4.95912. Structure minimized in 8 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 9 s, f = 4.28078. Structure minimized in 9 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 11 s, f = 4.59466. Structure minimized in 8 s, f = 4.03489. Structure minimized in 9 s, f = 4.92435. Structure minimized in 8 s, f = 2.31819. Structure minimized in 9 s, f = 6.71669. Structure minimized in 9 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 8 s, f = 2.48176. Structure minimized in 9 s, f = 2.71148. Structure minimized in 8 s, f = 6.65035. Structure minimized in 11 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 9 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 8 s, f = 4.88813. Structure minimized in 8 s, f = 4.56369. 100 structures finished in 113 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. - calibration: peaks select "** list=1" 1783 of 1783 peaks, 1783 of 1783 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1783 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. - calibration: peaks select "** list=2" 2848 of 4631 peaks, 2848 of 4631 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2848 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. - calibration: peaks select "** list=3" 559 of 5190 peaks, 559 of 5190 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 559 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% - calibration: peaks select ** 5190 of 5190 peaks, 5190 of 5190 assignments selected. - noeassign: peaks select none 0 of 5190 peaks, 0 of 5190 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5190 peaks deleted. - noeassign: peaks select "! *, *" 5190 of 5190 peaks, 5190 of 5190 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 3080 upper limits added, 8/18 at lower/upper bound, average 3.98 A. - noeassign: distance unique 211 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 761 of 2869 distance constraints, 2008 of 6338 assignments selected. - noeassign: distance combine sort=individual equal 761 constraints: 1 unchanged, 760 combined, 0 deleted. - noeassign: distance select "*, *" 2869 of 2869 distance constraints, 8343 of 8343 assignments selected. - noeassign: distance multiple 840 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2029 upper limits, 6780 assignments. - noeassign: caltab Distance bounds: -2.99 A: 75 3.7% 3.00-3.99 A: 1301 64.1% 4.00-4.99 A: 617 30.4% 5.00-5.99 A: 36 1.8% 6.00- A: 0 0.0% All: 2029 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, 2029 upper limits, 6780 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 = 402.082. Structure annealed in 106 s, f = 678.951. Structure annealed in 104 s, f = 515.732. Structure annealed in 110 s, f = 733.830. Structure annealed in 108 s, f = 515.031. Structure annealed in 109 s, f = 735.031. Structure annealed in 107 s, f = 453.100. Structure annealed in 107 s, f = 444.943. Structure annealed in 107 s, f = 424.475. Structure annealed in 93 s, f = 382.217. Structure annealed in 102 s, f = 513.105. Structure annealed in 103 s, f = 265.856. Structure annealed in 105 s, f = 426.563. Structure annealed in 102 s, f = 550.808. Structure annealed in 106 s, f = 373.203. Structure annealed in 104 s, f = 520.199. Structure annealed in 105 s, f = 451.592. Structure annealed in 105 s, f = 644.746. Structure annealed in 108 s, f = 339.666. Structure annealed in 96 s, f = 383.528. Structure annealed in 103 s, f = 349.683. Structure annealed in 106 s, f = 485.994. Structure annealed in 112 s, f = 591.367. Structure annealed in 107 s, f = 483.588. Structure annealed in 106 s, f = 498.212. Structure annealed in 105 s, f = 320.147. Structure annealed in 102 s, f = 458.029. Structure annealed in 107 s, f = 371.237. Structure annealed in 94 s, f = 512.293. Structure annealed in 103 s, f = 397.001. Structure annealed in 104 s, f = 503.502. Structure annealed in 106 s, f = 566.719. Structure annealed in 107 s, f = 496.412. Structure annealed in 106 s, f = 535.699. Structure annealed in 105 s, f = 448.110. Structure annealed in 105 s, f = 504.654. Structure annealed in 109 s, f = 566.697. Structure annealed in 110 s, f = 509.928. Structure annealed in 95 s, f = 480.072. Structure annealed in 108 s, f = 538.649. Structure annealed in 111 s, f = 647.076. Structure annealed in 105 s, f = 567.019. Structure annealed in 106 s, f = 388.000. Structure annealed in 104 s, f = 600.557. Structure annealed in 108 s, f = 737.650. Structure annealed in 104 s, f = 391.230. Structure annealed in 102 s, f = 312.561. Structure annealed in 93 s, f = 162.386. Structure annealed in 100 s, f = 285.704. Structure annealed in 105 s, f = 458.275. Structure annealed in 104 s, f = 291.039. Structure annealed in 106 s, f = 546.783. Structure annealed in 107 s, f = 488.903. Structure annealed in 104 s, f = 656.837. Structure annealed in 105 s, f = 499.809. Structure annealed in 108 s, f = 583.497. Structure annealed in 107 s, f = 402.856. Structure annealed in 95 s, f = 693.953. Structure annealed in 104 s, f = 538.077. Structure annealed in 104 s, f = 295.309. Structure annealed in 108 s, f = 660.404. Structure annealed in 107 s, f = 580.292. Structure annealed in 106 s, f = 413.033. Structure annealed in 106 s, f = 452.845. Structure annealed in 110 s, f = 556.964. Structure annealed in 110 s, f = 623.492. Structure annealed in 97 s, f = 388.712. Structure annealed in 93 s, f = 433.412. Structure annealed in 103 s, f = 345.085. Structure annealed in 113 s, f = 522.375. Structure annealed in 111 s, f = 479.417. Structure annealed in 104 s, f = 446.430. Structure annealed in 107 s, f = 519.919. Structure annealed in 108 s, f = 430.904. Structure annealed in 108 s, f = 548.471. Structure annealed in 111 s, f = 477.849. Structure annealed in 91 s, f = 391.640. Structure annealed in 105 s, f = 425.909. Structure annealed in 104 s, f = 495.164. Structure annealed in 117 s, f = 447.864. Structure annealed in 107 s, f = 511.840. Structure annealed in 105 s, f = 473.134. Structure annealed in 115 s, f = 414.958. Structure annealed in 86 s, f = 346.902. Structure annealed in 104 s, f = 435.146. Structure annealed in 109 s, f = 404.238. Structure annealed in 87 s, f = 517.507. Structure annealed in 100 s, f = 460.769. Structure annealed in 105 s, f = 522.291. Structure annealed in 107 s, f = 737.407. Structure annealed in 107 s, f = 393.718. Structure annealed in 110 s, f = 469.746. Structure annealed in 118 s, f = 510.651. Structure annealed in 118 s, f = 555.422. Structure annealed in 106 s, f = 605.705. Structure annealed in 85 s, f = 388.225. Structure annealed in 104 s, f = 431.989. Structure annealed in 85 s, f = 528.386. Structure annealed in 104 s, f = 721.062. Structure annealed in 82 s, f = 531.922. 100 structures finished in 1210 s (12 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 162.39 5 0.0854 2.42 154 106.2 0.57 70 8.5128 37.41 2 265.86 9 0.1098 4.43 216 138.8 1.17 7411.1789 39.20 3 285.70 14 0.1151 3.12 241 146.1 0.66 8611.8230 50.82 4 291.04 14 0.1177 3.94 297 165.6 0.87 79 9.4059 36.11 5 295.31 13 0.1146 2.85 247 150.0 0.71 8213.3627 66.48 6 312.56 18 0.1174 3.31 273 157.8 0.77 8113.8382 73.73 7 320.15 15 0.1179 3.73 313 173.4 0.68 9413.2499 49.01 8 339.67 26 0.1318 3.40 248 151.7 0.98 7410.5539 47.02 9 345.09 14 0.1219 4.30 310 180.9 0.88 8012.9948 65.25 10 346.90 12 0.1222 4.64 322 185.0 0.74 7713.3976 94.65 11 349.68 15 0.1224 4.15 308 171.6 0.73 10115.1162 63.79 12 371.24 14 0.1217 3.52 336 195.5 0.97 9215.1935 53.15 13 373.20 12 0.1195 3.09 297 175.3 0.88 10618.0099 81.04 14 382.22 17 0.1210 3.17 354 201.6 0.99 10015.6457 65.74 15 383.53 17 0.1343 4.70 329 188.7 0.74 9912.5640 42.31 16 388.00 16 0.1288 4.10 340 194.9 0.97 8514.6951 67.42 17 388.22 15 0.1218 3.62 361 194.3 0.98 9716.8719 76.94 18 388.71 19 0.1287 4.50 365 193.9 0.87 8814.6928 77.57 19 391.23 16 0.1292 4.29 367 194.2 1.03 8514.2962 79.77 20 391.64 17 0.1208 3.00 359 184.6 0.77 9618.7358101.95 Ave 338.62 15 0.1201 3.71 302 172.5 0.85 8713.7069 63.47 +/- 56.44 4 0.0099 0.64 55 23.8 0.15 10 2.5660 18.38 Min 162.39 5 0.0854 2.42 154 106.2 0.57 70 8.5128 36.11 Max 391.64 26 0.1343 4.70 367 201.6 1.17 10618.7358101.95 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: 1264 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. 1783 of 1783 peaks, 1783 of 1783 assignments selected. Volume of 1783 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. 2848 of 4631 peaks, 2848 of 4631 assignments selected. Volume of 2848 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. 559 of 5190 peaks, 559 of 5190 assignments selected. Volume of 559 peaks set. Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% 5190 of 5190 peaks, 5190 of 5190 assignments selected. 0 of 5190 peaks, 0 of 5190 assignments selected. Assignment of 5190 peaks deleted. 5190 of 5190 peaks, 5190 of 5190 assignments selected. Distance constraint file "cycle1.upl" read, 2029 upper limits, 6780 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3189 upper limits added, 9/17 at lower/upper bound, average 3.98 A. 626 duplicate distance constraints deleted. 730 of 2563 distance constraints, 859 of 3207 assignments selected. 730 constraints: 2 unchanged, 728 combined, 0 deleted. 2563 of 2563 distance constraints, 4061 of 4061 assignments selected. 708 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1855 upper limits, 3164 assignments. Distance bounds: -2.99 A: 80 4.3% 3.00-3.99 A: 1225 66.0% 4.00-4.99 A: 522 28.1% 5.00-5.99 A: 28 1.5% 6.00- A: 0 0.0% All: 1855 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, 1855 upper limits, 3164 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 = 73.4580. Structure annealed in 78 s, f = 96.3526. Structure annealed in 74 s, f = 79.2306. Structure annealed in 77 s, f = 62.0413. Structure annealed in 76 s, f = 53.4797. Structure annealed in 76 s, f = 44.2686. Structure annealed in 78 s, f = 126.386. Structure annealed in 75 s, f = 80.8386. Structure annealed in 76 s, f = 52.3965. Structure annealed in 74 s, f = 54.4520. Structure annealed in 67 s, f = 63.4566. Structure annealed in 78 s, f = 300.796. Structure annealed in 74 s, f = 52.8806. Structure annealed in 77 s, f = 54.7939. Structure annealed in 73 s, f = 42.0379. Structure annealed in 80 s, f = 208.024. Structure annealed in 77 s, f = 67.1483. Structure annealed in 75 s, f = 64.9412. Structure annealed in 76 s, f = 68.1830. Structure annealed in 71 s, f = 78.0645. Structure annealed in 71 s, f = 217.374. Structure annealed in 77 s, f = 72.6784. Structure annealed in 78 s, f = 59.1194. Structure annealed in 76 s, f = 52.2396. Structure annealed in 79 s, f = 135.800. Structure annealed in 78 s, f = 63.2524. Structure annealed in 75 s, f = 50.9038. Structure annealed in 78 s, f = 188.648. Structure annealed in 77 s, f = 68.9463. Structure annealed in 70 s, f = 269.918. Structure annealed in 75 s, f = 58.9368. Structure annealed in 74 s, f = 57.5726. Structure annealed in 79 s, f = 121.903. Structure annealed in 80 s, f = 208.672. Structure annealed in 79 s, f = 129.583. Structure annealed in 78 s, f = 114.440. Structure annealed in 76 s, f = 56.8693. Structure annealed in 75 s, f = 64.6824. Structure annealed in 68 s, f = 50.9156. Structure annealed in 77 s, f = 53.3935. Structure annealed in 76 s, f = 56.5390. Structure annealed in 76 s, f = 95.6598. Structure annealed in 74 s, f = 55.7110. Structure annealed in 77 s, f = 59.2510. Structure annealed in 79 s, f = 262.024. Structure annealed in 77 s, f = 192.371. Structure annealed in 72 s, f = 67.7637. Structure annealed in 75 s, f = 54.4568. Structure annealed in 69 s, f = 73.9592. Structure annealed in 77 s, f = 62.4131. Structure annealed in 75 s, f = 69.5608. Structure annealed in 75 s, f = 98.8579. Structure annealed in 74 s, f = 84.2986. Structure annealed in 73 s, f = 68.1326. Structure annealed in 80 s, f = 62.3302. Structure annealed in 76 s, f = 52.3702. Structure annealed in 75 s, f = 57.1609. Structure annealed in 72 s, f = 105.248. Structure annealed in 73 s, f = 63.6318. Structure annealed in 80 s, f = 229.125. Structure annealed in 74 s, f = 61.1872. Structure annealed in 79 s, f = 53.8842. Structure annealed in 78 s, f = 64.2961. Structure annealed in 74 s, f = 68.9275. Structure annealed in 74 s, f = 64.5505. Structure annealed in 74 s, f = 57.4753. Structure annealed in 77 s, f = 80.9650. Structure annealed in 70 s, f = 131.034. Structure annealed in 77 s, f = 230.124. Structure annealed in 78 s, f = 51.5600. Structure annealed in 74 s, f = 55.0069. Structure annealed in 73 s, f = 71.8350. Structure annealed in 80 s, f = 55.0617. Structure annealed in 82 s, f = 46.7434. Structure annealed in 76 s, f = 74.3478. Structure annealed in 76 s, f = 51.9622. Structure annealed in 66 s, f = 182.625. Structure annealed in 62 s, f = 90.2522. Structure annealed in 74 s, f = 54.0708. Structure annealed in 76 s, f = 47.0861. Structure annealed in 75 s, f = 49.8934. Structure annealed in 72 s, f = 46.7136. Structure annealed in 78 s, f = 90.2928. Structure annealed in 85 s, f = 59.0739. Structure annealed in 76 s, f = 64.9917. Structure annealed in 89 s, f = 57.3337. Structure annealed in 73 s, f = 47.9413. Structure annealed in 77 s, f = 63.6559. Structure annealed in 77 s, f = 55.9275. Structure annealed in 76 s, f = 53.7272. Structure annealed in 73 s, f = 48.1012. Structure annealed in 78 s, f = 85.7090. Structure annealed in 90 s, f = 52.6120. Structure annealed in 88 s, f = 52.6702. Structure annealed in 61 s, f = 45.2182. Structure annealed in 64 s, f = 219.647. Structure annealed in 75 s, f = 53.0399. Structure annealed in 60 s, f = 48.9954. Structure annealed in 61 s, f = 48.8641. Structure annealed in 74 s, f = 66.0936. 100 structures finished in 853 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.04 3 0.0666 1.19 28 34.5 0.40 25 3.1789 13.68 2 44.27 4 0.0685 1.47 35 36.2 0.37 23 3.2388 11.74 3 45.22 4 0.0694 1.45 36 36.4 0.38 22 3.1556 12.85 4 46.71 4 0.0713 1.18 33 35.4 0.45 21 3.0952 13.49 5 46.74 3 0.0699 1.46 38 39.2 0.37 27 3.1900 11.18 6 47.09 4 0.0706 1.43 31 36.6 0.37 29 3.5537 14.20 7 47.94 5 0.0708 1.56 38 39.5 0.36 26 3.4069 15.78 8 48.10 6 0.0713 1.23 41 38.8 0.37 29 3.3569 11.26 9 48.86 6 0.0741 1.24 27 34.8 0.33 25 3.4494 19.46 10 49.00 5 0.0730 1.12 38 35.2 0.39 31 3.5054 13.92 11 49.89 5 0.0722 0.99 35 38.1 0.47 34 3.9588 21.48 12 50.90 6 0.0757 1.22 23 35.0 0.33 27 3.6600 23.42 13 50.92 4 0.0739 1.19 37 40.8 0.36 26 3.3361 14.61 14 51.56 6 0.0721 1.60 50 42.0 0.43 24 3.3603 12.55 15 51.96 4 0.0750 1.16 37 42.6 0.40 24 3.4808 14.65 16 52.24 6 0.0730 1.22 44 41.8 0.43 30 3.8723 13.91 17 52.37 7 0.0764 1.51 31 38.4 0.41 22 3.3990 17.07 18 52.40 7 0.0749 1.58 45 39.3 0.41 25 3.5069 14.92 19 52.61 5 0.0759 1.23 39 39.9 0.34 27 3.3497 14.43 20 52.67 8 0.0762 1.42 39 37.7 0.36 29 3.3942 17.26 Ave 49.17 5 0.0725 1.32 36 38.1 0.39 26 3.4224 15.09 +/- 3.03 1 0.0027 0.17 6 2.5 0.04 3 0.2156 3.16 Min 42.04 3 0.0666 0.99 23 34.5 0.33 21 3.0952 11.18 Max 52.67 8 0.0764 1.60 50 42.6 0.47 34 3.9588 23.42 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: 900 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. 1783 of 1783 peaks, 1783 of 1783 assignments selected. Volume of 1783 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. 2848 of 4631 peaks, 2848 of 4631 assignments selected. Volume of 2848 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. 559 of 5190 peaks, 559 of 5190 assignments selected. Volume of 559 peaks set. Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% 5190 of 5190 peaks, 5190 of 5190 assignments selected. 0 of 5190 peaks, 0 of 5190 assignments selected. Assignment of 5190 peaks deleted. 5190 of 5190 peaks, 5190 of 5190 assignments selected. Distance constraint file "cycle2.upl" read, 1855 upper limits, 3164 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3111 upper limits added, 9/16 at lower/upper bound, average 3.97 A. 682 duplicate distance constraints deleted. 695 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1734 upper limits, 2027 assignments. Distance bounds: -2.99 A: 59 3.4% 3.00-3.99 A: 857 49.4% 4.00-4.99 A: 745 43.0% 5.00-5.99 A: 71 4.1% 6.00- A: 0 0.0% All: 1734 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, 1734 upper limits, 2027 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 67 s, f = 67.7634. Structure annealed in 73 s, f = 256.747. Structure annealed in 71 s, f = 81.1331. Structure annealed in 72 s, f = 69.6319. Structure annealed in 72 s, f = 68.9531. Structure annealed in 69 s, f = 66.3066. Structure annealed in 69 s, f = 61.2021. Structure annealed in 72 s, f = 96.5135. Structure annealed in 67 s, f = 60.8567. Structure annealed in 69 s, f = 301.180. Structure annealed in 69 s, f = 61.1095. Structure annealed in 70 s, f = 269.937. Structure annealed in 70 s, f = 97.5419. Structure annealed in 69 s, f = 74.1314. Structure annealed in 69 s, f = 91.2935. Structure annealed in 72 s, f = 361.129. Structure annealed in 71 s, f = 95.8059. Structure annealed in 72 s, f = 68.1364. Structure annealed in 65 s, f = 61.5311. Structure annealed in 69 s, f = 393.530. Structure annealed in 70 s, f = 68.1585. Structure annealed in 70 s, f = 61.3480. Structure annealed in 68 s, f = 72.9982. Structure annealed in 70 s, f = 65.3883. Structure annealed in 73 s, f = 140.030. Structure annealed in 70 s, f = 68.3542. Structure annealed in 70 s, f = 62.7482. Structure annealed in 71 s, f = 61.0740. Structure annealed in 65 s, f = 232.909. Structure annealed in 57 s, f = 82.3944. Structure annealed in 73 s, f = 328.522. Structure annealed in 70 s, f = 82.8549. Structure annealed in 71 s, f = 64.6024. Structure annealed in 70 s, f = 64.2493. Structure annealed in 72 s, f = 96.2119. Structure annealed in 68 s, f = 57.6465. Structure annealed in 71 s, f = 92.6590. Structure annealed in 70 s, f = 129.197. Structure annealed in 72 s, f = 233.030. Structure annealed in 70 s, f = 76.4361. Structure annealed in 73 s, f = 120.463. Structure annealed in 58 s, f = 64.0933. Structure annealed in 71 s, f = 83.0611. Structure annealed in 70 s, f = 64.8957. Structure annealed in 71 s, f = 62.2567. Structure annealed in 72 s, f = 63.2184. Structure annealed in 69 s, f = 65.3513. Structure annealed in 56 s, f = 62.1637. Structure annealed in 71 s, f = 80.4489. Structure annealed in 71 s, f = 142.929. Structure annealed in 76 s, f = 62.4451. Structure annealed in 75 s, f = 224.139. Structure annealed in 77 s, f = 57.5233. Structure annealed in 73 s, f = 72.2833. Structure annealed in 70 s, f = 124.775. Structure annealed in 70 s, f = 84.7910. Structure annealed in 59 s, f = 106.687. Structure annealed in 73 s, f = 302.604. Structure annealed in 71 s, f = 185.750. Structure annealed in 73 s, f = 588.035. Structure annealed in 58 s, f = 81.8175. Structure annealed in 82 s, f = 65.7578. Structure annealed in 70 s, f = 66.1398. Structure annealed in 70 s, f = 70.6976. Structure annealed in 73 s, f = 72.2772. Structure annealed in 81 s, f = 64.8270. Structure annealed in 71 s, f = 76.2912. Structure annealed in 70 s, f = 68.4513. Structure annealed in 71 s, f = 55.7733. Structure annealed in 70 s, f = 69.3917. Structure annealed in 68 s, f = 73.0005. Structure annealed in 72 s, f = 64.8499. Structure annealed in 83 s, f = 66.8663. Structure annealed in 85 s, f = 73.3890. Structure annealed in 59 s, f = 71.7223. Structure annealed in 58 s, f = 61.4795. Structure annealed in 69 s, f = 60.7614. Structure annealed in 73 s, f = 246.651. Structure annealed in 70 s, f = 87.3438. Structure annealed in 70 s, f = 57.7840. Structure annealed in 71 s, f = 235.606. Structure annealed in 76 s, f = 219.340. Structure annealed in 87 s, f = 96.8689. Structure annealed in 89 s, f = 331.844. Structure annealed in 72 s, f = 266.772. Structure annealed in 58 s, f = 76.2826. Structure annealed in 70 s, f = 63.5533. Structure annealed in 70 s, f = 70.7708. Structure annealed in 70 s, f = 57.1416. Structure annealed in 70 s, f = 60.8070. Structure annealed in 72 s, f = 83.3542. Structure annealed in 58 s, f = 73.4884. Structure annealed in 82 s, f = 66.2904. Structure annealed in 89 s, f = 249.541. Structure annealed in 68 s, f = 97.5032. Structure annealed in 71 s, f = 64.1362. Structure annealed in 72 s, f = 276.124. Structure annealed in 72 s, f = 264.291. Structure annealed in 69 s, f = 72.5083. Structure annealed in 68 s, f = 65.4615. 100 structures finished in 798 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 55.77 25 0.0979 1.03 47 45.2 0.48 28 3.5656 16.66 2 57.14 25 0.0979 1.17 55 46.8 0.43 27 3.7931 15.97 3 57.52 29 0.0988 1.09 53 47.2 0.53 32 3.6471 17.37 4 57.65 24 0.1001 1.12 48 44.0 0.38 31 3.8505 16.84 5 57.78 21 0.1023 1.37 46 42.4 0.42 26 3.4685 18.25 6 60.76 23 0.1030 1.28 48 46.5 0.41 21 3.7829 18.77 7 60.81 26 0.1044 1.36 45 43.4 0.42 33 3.8853 21.82 8 60.86 21 0.0997 1.15 62 47.0 0.50 29 4.2873 18.38 9 61.07 31 0.1017 1.06 47 46.4 0.69 31 3.7244 14.46 10 61.11 26 0.1048 1.26 47 43.1 0.59 28 3.5183 14.65 11 61.20 26 0.1030 1.31 50 45.0 0.48 33 3.7166 14.89 12 61.35 28 0.1019 1.26 53 46.4 0.50 30 4.0470 18.70 13 61.48 20 0.1041 1.32 54 43.3 0.49 29 3.7073 16.29 14 61.53 31 0.1042 1.15 52 46.1 0.49 25 3.7749 19.97 15 62.16 26 0.1023 1.22 53 47.6 0.48 38 4.3421 17.09 16 62.26 22 0.1030 1.18 58 49.0 0.48 29 3.5955 15.36 17 62.45 36 0.1059 1.19 45 44.8 0.50 28 3.5002 15.41 18 62.75 30 0.1032 1.19 52 49.9 0.43 36 4.1144 15.96 19 63.22 25 0.1052 1.24 54 48.2 0.46 29 3.8297 21.96 20 63.55 32 0.1057 1.13 54 46.5 0.50 33 3.7781 13.17 Ave 60.62 26 0.1024 1.20 51 45.9 0.48 30 3.7964 17.10 +/- 2.16 4 0.0024 0.09 4 2.0 0.07 4 0.2370 2.29 Min 55.77 20 0.0979 1.03 45 42.4 0.38 21 3.4685 13.17 Max 63.55 36 0.1059 1.37 62 49.9 0.69 38 4.3421 21.96 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: 843 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. 1783 of 1783 peaks, 1783 of 1783 assignments selected. Volume of 1783 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. 2848 of 4631 peaks, 2848 of 4631 assignments selected. Volume of 2848 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. 559 of 5190 peaks, 559 of 5190 assignments selected. Volume of 559 peaks set. Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% 5190 of 5190 peaks, 5190 of 5190 assignments selected. 0 of 5190 peaks, 0 of 5190 assignments selected. Assignment of 5190 peaks deleted. 5190 of 5190 peaks, 5190 of 5190 assignments selected. Distance constraint file "cycle3.upl" read, 1734 upper limits, 2027 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3133 upper limits added, 6/37 at lower/upper bound, average 4.06 A. 706 duplicate distance constraints deleted. 694 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1733 upper limits, 2002 assignments. Distance bounds: -2.99 A: 43 2.5% 3.00-3.99 A: 722 41.7% 4.00-4.99 A: 784 45.2% 5.00-5.99 A: 183 10.6% 6.00- A: 0 0.0% All: 1733 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, 1733 upper limits, 2002 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 13.5956. Structure annealed in 69 s, f = 6.22208. Structure annealed in 67 s, f = 14.3555. Structure annealed in 69 s, f = 13.9349. Structure annealed in 68 s, f = 12.0585. Structure annealed in 67 s, f = 8.65147. Structure annealed in 67 s, f = 70.4396. Structure annealed in 74 s, f = 522.205. Structure annealed in 67 s, f = 11.9961. Structure annealed in 61 s, f = 19.0394. Structure annealed in 68 s, f = 12.2356. Structure annealed in 68 s, f = 27.4614. Structure annealed in 68 s, f = 8.39371. Structure annealed in 69 s, f = 11.9689. Structure annealed in 68 s, f = 14.7764. Structure annealed in 69 s, f = 25.6594. Structure annealed in 67 s, f = 13.9852. Structure annealed in 57 s, f = 14.7378. Structure annealed in 64 s, f = 9.58571. Structure annealed in 56 s, f = 179.813. Structure annealed in 66 s, f = 7.75176. Structure annealed in 68 s, f = 14.0091. Structure annealed in 69 s, f = 8.01148. Structure annealed in 76 s, f = 218.295. Structure annealed in 67 s, f = 7.67866. Structure annealed in 72 s, f = 180.320. Structure annealed in 77 s, f = 492.854. Structure annealed in 74 s, f = 272.523. Structure annealed in 56 s, f = 6.31898. Structure annealed in 67 s, f = 30.3413. Structure annealed in 67 s, f = 9.50882. Structure annealed in 69 s, f = 8.68787. Structure annealed in 69 s, f = 8.69520. Structure annealed in 72 s, f = 19.9733. Structure annealed in 70 s, f = 12.9625. Structure annealed in 72 s, f = 178.868. Structure annealed in 70 s, f = 8.72898. Structure annealed in 57 s, f = 7.39966. Structure annealed in 68 s, f = 9.88750. Structure annealed in 67 s, f = 9.91651. Structure annealed in 74 s, f = 21.0530. Structure annealed in 74 s, f = 346.437. Structure annealed in 82 s, f = 253.270. Structure annealed in 66 s, f = 15.0629. Structure annealed in 75 s, f = 236.206. Structure annealed in 66 s, f = 14.5276. Structure annealed in 56 s, f = 14.3275. Structure annealed in 57 s, f = 24.7844. Structure annealed in 66 s, f = 11.0617. Structure annealed in 68 s, f = 8.94243. Structure annealed in 80 s, f = 36.8947. Structure annealed in 66 s, f = 7.33413. Structure annealed in 68 s, f = 8.59393. Structure annealed in 66 s, f = 15.0170. Structure annealed in 77 s, f = 324.413. Structure annealed in 79 s, f = 7.83557. Structure annealed in 66 s, f = 9.50356. Structure annealed in 67 s, f = 26.9273. Structure annealed in 55 s, f = 13.4604. Structure annealed in 68 s, f = 13.4461. Structure annealed in 74 s, f = 211.890. Structure annealed in 70 s, f = 10.6468. Structure annealed in 81 s, f = 8.49700. Structure annealed in 72 s, f = 8.41244. Structure annealed in 82 s, f = 9.44834. Structure annealed in 55 s, f = 14.3555. Structure annealed in 68 s, f = 12.4621. Structure annealed in 66 s, f = 10.9336. Structure annealed in 68 s, f = 9.83434. Structure annealed in 67 s, f = 16.3152. Structure annealed in 66 s, f = 9.24915. Structure annealed in 83 s, f = 9.48139. Structure annealed in 71 s, f = 15.6214. Structure annealed in 60 s, f = 160.717. Structure annealed in 82 s, f = 12.0726. Structure annealed in 71 s, f = 190.942. Structure annealed in 71 s, f = 270.880. Structure annealed in 66 s, f = 68.3191. Structure annealed in 67 s, f = 6.52721. Structure annealed in 58 s, f = 110.622. Structure annealed in 74 s, f = 327.402. Structure annealed in 74 s, f = 158.073. Structure annealed in 82 s, f = 10.4531. Structure annealed in 65 s, f = 14.2895. Structure annealed in 81 s, f = 15.7608. Structure annealed in 68 s, f = 9.63763. Structure annealed in 67 s, f = 14.1400. Structure annealed in 68 s, f = 10.5537. Structure annealed in 68 s, f = 7.52503. Structure annealed in 57 s, f = 24.5819. Structure annealed in 71 s, f = 10.5973. Structure annealed in 55 s, f = 13.6576. Structure annealed in 65 s, f = 9.49464. Structure annealed in 84 s, f = 14.7563. Structure annealed in 66 s, f = 11.2225. Structure annealed in 68 s, f = 16.1937. Structure annealed in 78 s, f = 20.6639. Structure annealed in 67 s, f = 9.01824. Structure annealed in 61 s, f = 7.14309. Structure annealed in 59 s, f = 7.19887. 100 structures finished in 795 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.22 3 0.0198 0.37 12 16.9 0.33 5 1.5876 8.23 2 6.32 5 0.0224 0.53 13 15.7 0.32 5 1.5486 7.85 3 6.53 5 0.0214 0.46 12 16.4 0.34 4 1.6221 10.67 4 7.14 5 0.0239 0.46 13 17.1 0.35 7 1.6770 8.85 5 7.20 4 0.0229 0.48 15 15.7 0.34 7 1.9239 11.18 6 7.33 7 0.0246 0.40 15 17.5 0.32 4 1.5267 8.27 7 7.40 3 0.0243 0.50 15 15.1 0.45 5 1.8693 12.19 8 7.53 6 0.0261 0.52 17 17.5 0.33 4 1.4808 8.55 9 7.68 8 0.0259 0.55 13 17.7 0.32 5 1.7182 10.40 10 7.75 7 0.0292 0.87 14 16.3 0.33 1 1.5097 10.39 11 7.84 5 0.0248 0.47 17 18.5 0.33 6 1.6595 9.43 12 8.01 6 0.0289 1.03 9 17.9 0.32 4 1.6522 9.90 13 8.39 7 0.0259 0.46 16 19.8 0.36 7 1.7252 7.59 14 8.41 6 0.0254 0.59 17 19.3 0.33 8 1.9198 10.24 15 8.50 10 0.0293 0.71 14 17.8 0.35 6 1.6362 8.83 16 8.59 8 0.0276 0.63 16 18.8 0.33 4 1.6133 6.34 17 8.65 6 0.0272 0.53 18 19.7 0.35 5 1.5561 7.74 18 8.69 6 0.0277 0.76 16 18.3 0.36 7 1.7504 9.87 19 8.70 5 0.0265 0.97 16 18.7 0.40 5 1.8152 11.47 20 8.73 5 0.0291 0.84 17 18.9 0.33 3 1.6731 10.14 Ave 7.78 6 0.0256 0.61 15 17.7 0.34 5 1.6733 9.41 +/- 0.79 2 0.0026 0.19 2 1.3 0.03 2 0.1271 1.46 Min 6.22 3 0.0198 0.37 9 15.1 0.32 1 1.4808 6.34 Max 8.73 10 0.0293 1.03 18 19.8 0.45 8 1.9239 12.19 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: 840 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. 1783 of 1783 peaks, 1783 of 1783 assignments selected. Volume of 1783 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. 2848 of 4631 peaks, 2848 of 4631 assignments selected. Volume of 2848 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. 559 of 5190 peaks, 559 of 5190 assignments selected. Volume of 559 peaks set. Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% 5190 of 5190 peaks, 5190 of 5190 assignments selected. 0 of 5190 peaks, 0 of 5190 assignments selected. Assignment of 5190 peaks deleted. 5190 of 5190 peaks, 5190 of 5190 assignments selected. Distance constraint file "cycle4.upl" read, 1733 upper limits, 2002 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3118 upper limits added, 6/57 at lower/upper bound, average 4.07 A. 745 duplicate distance constraints deleted. 676 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1697 upper limits, 1892 assignments. Distance bounds: -2.99 A: 45 2.7% 3.00-3.99 A: 683 40.2% 4.00-4.99 A: 752 44.3% 5.00-5.99 A: 216 12.7% 6.00- A: 0 0.0% All: 1697 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, 1697 upper limits, 1892 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 19.1488. Structure annealed in 55 s, f = 10.4919. Structure annealed in 65 s, f = 10.6838. Structure annealed in 65 s, f = 8.45500. Structure annealed in 72 s, f = 161.705. Structure annealed in 67 s, f = 3.35238. Structure annealed in 67 s, f = 9.80678. Structure annealed in 72 s, f = 496.024. Structure annealed in 68 s, f = 9.72978. Structure annealed in 66 s, f = 3.40695. Structure annealed in 66 s, f = 4.44679. Structure annealed in 66 s, f = 5.00081. Structure annealed in 67 s, f = 6.95722. Structure annealed in 67 s, f = 9.09087. Structure annealed in 68 s, f = 3.74003. Structure annealed in 72 s, f = 231.858. Structure annealed in 68 s, f = 5.83273. Structure annealed in 67 s, f = 4.10617. Structure annealed in 55 s, f = 3.81028. Structure annealed in 53 s, f = 118.106. Structure annealed in 65 s, f = 8.01087. Structure annealed in 67 s, f = 16.7663. Structure annealed in 68 s, f = 6.47952. Structure annealed in 69 s, f = 109.835. Structure annealed in 66 s, f = 9.17203. Structure annealed in 68 s, f = 5.75213. Structure annealed in 67 s, f = 9.94069. Structure annealed in 63 s, f = 4.93435. Structure annealed in 67 s, f = 14.0706. Structure annealed in 66 s, f = 6.07440. Structure annealed in 68 s, f = 217.280. Structure annealed in 66 s, f = 13.3430. Structure annealed in 67 s, f = 6.90686. Structure annealed in 69 s, f = 24.5940. Structure annealed in 67 s, f = 8.31058. Structure annealed in 67 s, f = 22.9095. Structure annealed in 54 s, f = 4.64023. Structure annealed in 55 s, f = 4.16572. Structure annealed in 66 s, f = 5.05059. Structure annealed in 65 s, f = 5.75090. Structure annealed in 68 s, f = 4.16726. Structure annealed in 68 s, f = 8.31418. Structure annealed in 70 s, f = 5.95899. Structure annealed in 67 s, f = 18.6909. Structure annealed in 67 s, f = 3.11171. Structure annealed in 79 s, f = 448.630. Structure annealed in 55 s, f = 7.67565. Structure annealed in 54 s, f = 4.76923. Structure annealed in 68 s, f = 6.69342. Structure annealed in 71 s, f = 212.199. Structure annealed in 66 s, f = 4.84059. Structure annealed in 65 s, f = 2.50945. Structure annealed in 66 s, f = 10.7927. Structure annealed in 82 s, f = 222.674. Structure annealed in 67 s, f = 5.81318. Structure annealed in 77 s, f = 19.4715. Structure annealed in 66 s, f = 9.82393. Structure annealed in 67 s, f = 4.73487. Structure annealed in 64 s, f = 8.73707. Structure annealed in 69 s, f = 4.70907. Structure annealed in 63 s, f = 7.85225. Structure annealed in 66 s, f = 10.0359. Structure annealed in 79 s, f = 4.69605. Structure annealed in 81 s, f = 4.18356. Structure annealed in 55 s, f = 8.61154. Structure annealed in 55 s, f = 4.66986. Structure annealed in 66 s, f = 4.05883. Structure annealed in 66 s, f = 17.7619. Structure annealed in 66 s, f = 7.78281. Structure annealed in 73 s, f = 388.797. Structure annealed in 70 s, f = 8.74060. Structure annealed in 68 s, f = 6.95387. Structure annealed in 82 s, f = 14.3042. Structure annealed in 78 s, f = 10.4830. Structure annealed in 67 s, f = 12.4260. Structure annealed in 68 s, f = 7.24720. Structure annealed in 65 s, f = 4.05344. Structure annealed in 68 s, f = 7.98668. Structure annealed in 74 s, f = 441.026. Structure annealed in 76 s, f = 430.697. Structure annealed in 55 s, f = 7.90127. Structure annealed in 54 s, f = 11.0479. Structure annealed in 82 s, f = 9.33491. Structure annealed in 78 s, f = 6.59586. Structure annealed in 66 s, f = 3.78882. Structure annealed in 66 s, f = 4.70079. Structure annealed in 64 s, f = 6.42639. Structure annealed in 69 s, f = 16.6466. Structure annealed in 66 s, f = 4.01629. Structure annealed in 65 s, f = 5.58201. Structure annealed in 56 s, f = 4.17867. Structure annealed in 55 s, f = 13.8352. Structure annealed in 69 s, f = 10.6781. Structure annealed in 66 s, f = 6.80534. Structure annealed in 67 s, f = 6.99066. Structure annealed in 87 s, f = 176.624. Structure annealed in 81 s, f = 6.57593. Structure annealed in 68 s, f = 18.9797. Structure annealed in 66 s, f = 10.6686. Structure annealed in 61 s, f = 6.60707. 100 structures finished in 777 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.51 12 0.0110 0.25 7 7.9 0.31 0 0.8898 4.83 2 3.11 11 0.0151 0.57 8 9.2 0.31 1 0.8770 5.71 3 3.35 16 0.0171 0.61 8 9.1 0.32 0 0.8866 4.76 4 3.41 11 0.0137 0.38 12 10.2 0.30 1 0.9964 5.45 5 3.74 18 0.0176 0.57 10 9.8 0.32 1 0.9247 5.49 6 3.79 11 0.0159 0.54 11 10.6 0.32 1 0.9891 6.51 7 3.81 25 0.0220 0.64 5 8.6 0.31 1 0.8919 6.06 8 4.02 18 0.0145 0.34 12 11.7 0.31 1 0.9607 5.94 9 4.05 26 0.0173 0.36 9 12.0 0.30 0 0.7401 4.79 10 4.06 18 0.0138 0.32 12 11.0 0.40 1 0.9245 7.07 11 4.11 21 0.0191 0.69 8 9.6 0.41 2 1.1646 6.66 12 4.17 26 0.0187 0.60 10 10.3 0.32 3 1.2388 7.81 13 4.17 17 0.0198 0.87 9 9.3 0.31 1 1.1067 6.83 14 4.18 26 0.0227 0.60 4 9.7 0.31 2 1.2389 6.15 15 4.18 22 0.0205 0.64 8 9.9 0.33 2 1.0860 6.25 16 4.45 23 0.0183 0.45 12 11.7 0.31 2 1.1394 7.42 17 4.64 24 0.0198 0.54 12 11.7 0.32 3 1.2192 7.95 18 4.67 18 0.0218 0.87 10 10.9 0.31 1 1.1586 7.00 19 4.70 27 0.0236 0.61 7 9.8 0.31 2 1.1735 5.86 20 4.70 31 0.0203 0.53 10 11.4 0.30 2 1.2882 7.56 Ave 3.99 20 0.0181 0.55 9 10.2 0.32 1 1.0447 6.30 +/- 0.55 6 0.0033 0.16 2 1.1 0.03 1 0.1513 0.96 Min 2.51 11 0.0110 0.25 4 7.9 0.30 0 0.7401 4.76 Max 4.70 31 0.0236 0.87 12 12.0 0.41 3 1.2882 7.95 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: 821 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. 1783 of 1783 peaks, 1783 of 1783 assignments selected. Volume of 1783 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. 2848 of 4631 peaks, 2848 of 4631 assignments selected. Volume of 2848 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. 559 of 5190 peaks, 559 of 5190 assignments selected. Volume of 559 peaks set. Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% 5190 of 5190 peaks, 5190 of 5190 assignments selected. 0 of 5190 peaks, 0 of 5190 assignments selected. Assignment of 5190 peaks deleted. 5190 of 5190 peaks, 5190 of 5190 assignments selected. Distance constraint file "cycle5.upl" read, 1697 upper limits, 1892 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3096 upper limits added, 6/78 at lower/upper bound, average 4.08 A. 769 duplicate distance constraints deleted. 665 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1662 upper limits, 1809 assignments. Distance bounds: -2.99 A: 45 2.7% 3.00-3.99 A: 667 40.1% 4.00-4.99 A: 734 44.2% 5.00-5.99 A: 215 12.9% 6.00- A: 0 0.0% All: 1662 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, 1662 upper limits, 1809 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 53 s, f = 2.46165. Structure annealed in 71 s, f = 165.407. Structure annealed in 66 s, f = 3.86218. Structure annealed in 67 s, f = 9.03082. Structure annealed in 67 s, f = 7.07490. Structure annealed in 67 s, f = 16.6308. Structure annealed in 65 s, f = 8.26668. Structure annealed in 65 s, f = 2.68106. Structure annealed in 64 s, f = 9.63817. Structure annealed in 55 s, f = 3.68258. Structure annealed in 75 s, f = 504.795. Structure annealed in 65 s, f = 6.18969. Structure annealed in 64 s, f = 6.07249. Structure annealed in 67 s, f = 6.87621. Structure annealed in 68 s, f = 9.62410. Structure annealed in 69 s, f = 27.3956. Structure annealed in 70 s, f = 102.987. Structure annealed in 66 s, f = 6.38607. Structure annealed in 55 s, f = 1.90255. Structure annealed in 58 s, f = 71.1889. Structure annealed in 66 s, f = 2.42191. Structure annealed in 64 s, f = 5.77433. Structure annealed in 66 s, f = 6.99635. Structure annealed in 69 s, f = 2.58638. Structure annealed in 65 s, f = 4.06292. Structure annealed in 66 s, f = 2.47618. Structure annealed in 65 s, f = 3.52856. Structure annealed in 65 s, f = 1.29299. Structure annealed in 68 s, f = 4.50275. Structure annealed in 69 s, f = 116.290. Structure annealed in 72 s, f = 243.955. Structure annealed in 66 s, f = 15.2174. Structure annealed in 65 s, f = 6.27546. Structure annealed in 72 s, f = 90.7390. Structure annealed in 67 s, f = 26.0673. Structure annealed in 72 s, f = 142.966. Structure annealed in 59 s, f = 182.159. Structure annealed in 55 s, f = 57.8617. Structure annealed in 73 s, f = 2.04566. Structure annealed in 68 s, f = 62.3149. Structure annealed in 66 s, f = 3.98706. Structure annealed in 67 s, f = 3.38232. Structure annealed in 74 s, f = 221.541. Structure annealed in 65 s, f = 2.63341. Structure annealed in 72 s, f = 15.2024. Structure annealed in 68 s, f = 58.7108. Structure annealed in 64 s, f = 4.00751. Structure annealed in 69 s, f = 7.22708. Structure annealed in 70 s, f = 108.374. Structure annealed in 52 s, f = 2.91997. Structure annealed in 56 s, f = 11.0851. Structure annealed in 77 s, f = 12.9481. Structure annealed in 62 s, f = 4.45351. Structure annealed in 68 s, f = 2.70593. Structure annealed in 71 s, f = 90.4794. Structure annealed in 81 s, f = 3.47659. Structure annealed in 67 s, f = 3.98643. Structure annealed in 66 s, f = 4.94059. Structure annealed in 61 s, f = 4.04064. Structure annealed in 68 s, f = 16.5833. Structure annealed in 68 s, f = 5.86288. Structure annealed in 80 s, f = 3.96026. Structure annealed in 71 s, f = 156.868. Structure annealed in 79 s, f = 6.58407. Structure annealed in 53 s, f = 2.81284. Structure annealed in 55 s, f = 2.08047. Structure annealed in 67 s, f = 19.8473. Structure annealed in 67 s, f = 8.27971. Structure annealed in 69 s, f = 204.211. Structure annealed in 66 s, f = 4.11729. Structure annealed in 69 s, f = 6.96738. Structure annealed in 72 s, f = 197.736. Structure annealed in 83 s, f = 4.11569. Structure annealed in 79 s, f = 6.21188. Structure annealed in 70 s, f = 92.5550. Structure annealed in 65 s, f = 3.84771. Structure annealed in 67 s, f = 12.6136. Structure annealed in 72 s, f = 117.526. Structure annealed in 69 s, f = 5.21670. Structure annealed in 52 s, f = 2.70135. Structure annealed in 55 s, f = 52.2341. Structure annealed in 65 s, f = 4.51613. Structure annealed in 82 s, f = 3.10835. Structure annealed in 80 s, f = 3.83352. Structure annealed in 64 s, f = 17.1531. Structure annealed in 67 s, f = 2.09189. Structure annealed in 65 s, f = 6.18976. Structure annealed in 67 s, f = 2.68536. Structure annealed in 65 s, f = 3.53611. Structure annealed in 66 s, f = 9.14991. Structure annealed in 56 s, f = 305.645. Structure annealed in 87 s, f = 108.753. Structure annealed in 64 s, f = 2.40937. Structure annealed in 55 s, f = 62.9895. Structure annealed in 67 s, f = 27.7534. Structure annealed in 65 s, f = 52.1791. Structure annealed in 84 s, f = 97.3970. Structure annealed in 65 s, f = 3.51976. Structure annealed in 64 s, f = 27.0645. Structure annealed in 63 s, f = 7.98706. 100 structures finished in 779 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.29 3 0.0056 0.16 5 5.2 0.30 0 0.3377 3.39 2 1.90 5 0.0074 0.18 6 7.4 0.30 0 0.6315 4.29 3 2.05 6 0.0096 0.43 7 6.1 0.31 0 0.5902 3.95 4 2.08 5 0.0073 0.16 6 7.8 0.33 0 0.6046 3.96 5 2.09 4 0.0064 0.17 8 7.3 0.30 0 0.5158 3.27 6 2.41 5 0.0109 0.51 9 7.6 0.33 0 0.6128 4.16 7 2.42 9 0.0094 0.22 8 7.6 0.33 0 0.6004 4.33 8 2.46 7 0.0150 0.56 5 6.8 0.30 0 0.7127 4.88 9 2.48 10 0.0160 0.54 4 6.7 0.32 0 0.5273 4.15 10 2.59 8 0.0084 0.23 10 8.0 0.31 0 0.7950 3.89 11 2.63 7 0.0143 0.61 5 8.2 0.30 1 0.9546 5.47 12 2.68 10 0.0155 0.51 7 8.1 0.30 0 0.6974 4.26 13 2.69 12 0.0108 0.22 8 8.9 0.31 1 0.8882 6.66 14 2.70 8 0.0133 0.57 6 8.6 0.30 1 0.9205 5.02 15 2.71 14 0.0120 0.27 8 8.3 0.33 0 0.6193 4.35 16 2.81 8 0.0188 0.63 4 6.3 0.30 1 0.8726 5.22 17 2.92 8 0.0122 0.41 7 9.0 0.30 0 0.7532 3.92 18 3.11 15 0.0176 0.57 7 8.2 0.30 0 0.5894 3.46 19 3.38 18 0.0175 0.58 6 9.4 0.30 0 0.8853 4.43 20 3.48 15 0.0182 0.61 6 9.8 0.33 0 0.8088 4.38 Ave 2.54 9 0.0123 0.41 7 7.8 0.31 0 0.6959 4.37 +/- 0.49 4 0.0041 0.18 2 1.1 0.01 0 0.1571 0.77 Min 1.29 3 0.0056 0.16 4 5.2 0.30 0 0.3377 3.27 Max 3.48 18 0.0188 0.63 10 9.8 0.33 1 0.9546 6.66 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: 824 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, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. 1783 of 1783 peaks, 1783 of 1783 assignments selected. Volume of 1783 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1783 peaks. Distance bounds: -2.99 A: 197 11.0% 3.00-3.99 A: 777 43.6% 4.00-4.99 A: 731 41.0% 5.00-5.99 A: 76 4.3% 6.00- A: 0 0.0% All: 1783 100.0% Chemical shift list "at5g39720.prot" read, 1531 chemical shifts. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 501. *** WARNING: Inconsistent heavy atom assignment for peak 639. *** 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 1336. *** 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 2186. *** 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. *** WARNING: Assignment of peak 3430 not found in chemical shift list. *** WARNING: Assignment of peak 3431 not found in chemical shift list. *** WARNING: Assignment of peak 3432 not found in chemical shift list. *** WARNING: Assignment of peak 3433 not found in chemical shift list. *** WARNING: Assignment of peak 3435 not found in chemical shift list. *** WARNING: Assignment of peak 3437 not found in chemical shift list. *** WARNING: Assignment of peak 3438 not found in chemical shift list. *** WARNING: Assignment of peak 3439 not found in chemical shift list. *** WARNING: Assignment of peak 3441 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3470. *** WARNING: Inconsistent heavy atom assignment for peak 3481. *** WARNING: Assignment of peak 3482 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3512. *** WARNING: Inconsistent heavy atom assignment for peak 3513. *** WARNING: Inconsistent heavy atom assignment for peak 3514. *** WARNING: Inconsistent heavy atom assignment for peak 3515. *** WARNING: Inconsistent heavy atom assignment for peak 3516. *** WARNING: Inconsistent heavy atom assignment for peak 3517. *** WARNING: Inconsistent heavy atom assignment for peak 3518. *** WARNING: Inconsistent heavy atom assignment for peak 3519. *** WARNING: Inconsistent heavy atom assignment for peak 3520. Peak list "c13no.peaks" read, 2848 peaks, 1206 assignments. 2848 of 4631 peaks, 2848 of 4631 assignments selected. Volume of 2848 peaks set. Calibration constant for peak list 2: 8.81E+06 Upper limit set for 2848 peaks. Distance bounds: -2.99 A: 462 16.2% 3.00-3.99 A: 1136 39.9% 4.00-4.99 A: 1105 38.8% 5.00-5.99 A: 144 5.1% 6.00- A: 0 0.0% All: 2848 100.0% Chemical shift list "at5g39720.prot" read, 1531 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: Inconsistent heavy atom assignment for peak 508. *** 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, 559 peaks, 164 assignments. 559 of 5190 peaks, 559 of 5190 assignments selected. Volume of 559 peaks set. Calibration constant for peak list 3: 3.42E+06 Upper limit set for 559 peaks. Distance bounds: -2.99 A: 65 11.6% 3.00-3.99 A: 238 42.6% 4.00-4.99 A: 246 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 559 100.0% 5190 of 5190 peaks, 5190 of 5190 assignments selected. 0 of 5190 peaks, 0 of 5190 assignments selected. Assignment of 5190 peaks deleted. 5190 of 5190 peaks, 5190 of 5190 assignments selected. Distance constraint file "cycle6.upl" read, 1662 upper limits, 1809 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1783 of 5190 peaks, 1873 of 5554 assignments selected. Peak list "n15no-cycle7.peaks" written, 1783 peaks, 1371 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1783 peaks, 1099 assignments. 2848 of 5190 peaks, 3109 of 5554 assignments selected. Peak list "c13no-cycle7.peaks" written, 2848 peaks, 2361 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2848 peaks, 1206 assignments. 559 of 5190 peaks, 572 of 5554 assignments selected. Peak list "c13ar-cycle7.peaks" written, 559 peaks, 236 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 559 peaks, 164 assignments. 3081 upper limits added, 6/80 at lower/upper bound, average 4.08 A. 765 duplicate distance constraints deleted. 211 ambiguous distance constraints replaced by 356 unambiguous ones. 784 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1677 upper limits, 1677 assignments. Distance bounds: -2.99 A: 36 2.1% 3.00-3.99 A: 651 38.8% 4.00-4.99 A: 729 43.5% 5.00-5.99 A: 260 15.5% 6.00- A: 0 0.0% All: 1677 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, 1677 upper limits, 1677 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 59 s, f = 3.81505. Structure annealed in 67 s, f = 7.82210. Structure annealed in 67 s, f = 17.7707. Structure annealed in 64 s, f = 3.77203. Structure annealed in 64 s, f = 3.13715. Structure annealed in 66 s, f = 4.53143. Structure annealed in 64 s, f = 2.63364. Structure annealed in 64 s, f = 7.45558. Structure annealed in 67 s, f = 3.79832. Structure annealed in 66 s, f = 25.2047. Structure annealed in 61 s, f = 60.0940. Structure annealed in 71 s, f = 133.408. Structure annealed in 70 s, f = 156.515. Structure annealed in 69 s, f = 178.218. Structure annealed in 67 s, f = 3.79457. Structure annealed in 64 s, f = 17.5935. Structure annealed in 63 s, f = 4.37831. Structure annealed in 71 s, f = 231.142. Structure annealed in 66 s, f = 8.33465. Structure annealed in 54 s, f = 6.25944. Structure annealed in 65 s, f = 4.36078. Structure annealed in 56 s, f = 5.48635. Structure annealed in 73 s, f = 222.284. Structure annealed in 64 s, f = 5.23636. Structure annealed in 66 s, f = 9.75534. Structure annealed in 66 s, f = 3.66488. Structure annealed in 65 s, f = 4.48062. Structure annealed in 71 s, f = 92.7607. Structure annealed in 67 s, f = 11.7876. Structure annealed in 63 s, f = 6.86382. Structure annealed in 69 s, f = 121.742. Structure annealed in 69 s, f = 65.6794. Structure annealed in 67 s, f = 4.51225. Structure annealed in 66 s, f = 8.78941. Structure annealed in 67 s, f = 4.15913. Structure annealed in 65 s, f = 2.96571. Structure annealed in 65 s, f = 4.63575. Structure annealed in 53 s, f = 11.4309. Structure annealed in 54 s, f = 8.99905. Structure annealed in 64 s, f = 3.65504. Structure annealed in 68 s, f = 7.54323. Structure annealed in 65 s, f = 3.97453. Structure annealed in 72 s, f = 228.861. Structure annealed in 66 s, f = 7.85969. Structure annealed in 72 s, f = 5.62645. Structure annealed in 68 s, f = 63.3868. Structure annealed in 64 s, f = 3.19433. Structure annealed in 64 s, f = 2.14879. Structure annealed in 65 s, f = 4.49426. Structure annealed in 82 s, f = 498.960. Structure annealed in 72 s, f = 257.334. Structure annealed in 71 s, f = 514.634. Structure annealed in 64 s, f = 4.92285. Structure annealed in 68 s, f = 2.76612. Structure annealed in 77 s, f = 6.51198. Structure annealed in 53 s, f = 3.92348. Structure annealed in 53 s, f = 3.28281. Structure annealed in 64 s, f = 3.42192. Structure annealed in 64 s, f = 15.9012. Structure annealed in 63 s, f = 6.31215. Structure annealed in 66 s, f = 5.02999. Structure annealed in 66 s, f = 7.53277. Structure annealed in 65 s, f = 4.80657. Structure annealed in 77 s, f = 9.28664. Structure annealed in 84 s, f = 112.890. Structure annealed in 69 s, f = 212.132. Structure annealed in 59 s, f = 152.241. Structure annealed in 58 s, f = 193.106. Structure annealed in 65 s, f = 3.53149. Structure annealed in 69 s, f = 215.600. Structure annealed in 67 s, f = 8.79422. Structure annealed in 66 s, f = 3.43015. Structure annealed in 64 s, f = 2.76562. Structure annealed in 79 s, f = 6.46380. Structure annealed in 82 s, f = 44.0706. Structure annealed in 65 s, f = 8.40865. Structure annealed in 66 s, f = 28.2714. Structure annealed in 68 s, f = 225.941. Structure annealed in 65 s, f = 3.10083. Structure annealed in 66 s, f = 21.4551. Structure annealed in 67 s, f = 3.72497. Structure annealed in 53 s, f = 3.83013. Structure annealed in 53 s, f = 2.34992. Structure annealed in 78 s, f = 6.86983. Structure annealed in 64 s, f = 14.6804. Structure annealed in 79 s, f = 4.12524. Structure annealed in 66 s, f = 2.69445. Structure annealed in 64 s, f = 10.8492. Structure annealed in 66 s, f = 7.71827. Structure annealed in 68 s, f = 10.0544. Structure annealed in 68 s, f = 5.31421. Structure annealed in 66 s, f = 6.72391. Structure annealed in 77 s, f = 3.49392. Structure annealed in 68 s, f = 29.1805. Structure annealed in 79 s, f = 7.48423. Structure annealed in 62 s, f = 5.74827. Structure annealed in 60 s, f = 10.6316. Structure annealed in 65 s, f = 3.42112. Structure annealed in 67 s, f = 3.22299. Structure annealed in 53 s, f = 3.47894. 100 structures finished in 752 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.15 4 0.0073 0.17 9 7.6 0.30 0 0.6709 4.71 2 2.35 10 0.0121 0.41 6 7.2 0.31 0 0.4542 3.22 3 2.63 11 0.0130 0.30 7 8.3 0.30 1 0.8907 7.24 4 2.69 12 0.0162 0.46 7 7.3 0.30 1 0.8091 6.36 5 2.77 2 0.0098 0.44 8 8.5 0.40 0 0.4581 3.96 6 2.77 12 0.0136 0.39 6 8.2 0.33 1 0.6539 5.02 7 2.97 12 0.0133 0.42 9 9.2 0.30 2 0.9250 9.29 8 3.10 16 0.0142 0.42 10 8.9 0.30 0 0.6696 4.18 9 3.14 14 0.0153 0.44 8 9.6 0.33 0 0.6036 3.77 10 3.19 12 0.0187 0.49 8 8.2 0.30 1 1.0164 6.14 11 3.22 18 0.0174 0.51 6 9.4 0.30 2 1.1019 8.37 12 3.28 17 0.0166 0.38 10 8.8 0.32 3 1.0165 6.06 13 3.42 15 0.0158 0.47 10 9.4 0.33 1 0.9438 6.24 14 3.42 9 0.0140 0.41 12 10.1 0.31 1 0.7430 5.05 15 3.43 11 0.0183 0.57 7 9.4 0.30 2 0.9289 7.93 16 3.48 16 0.0172 0.67 8 10.3 0.33 0 0.8006 4.64 17 3.49 13 0.0150 0.42 12 9.9 0.30 1 0.8589 6.36 18 3.53 16 0.0175 0.44 10 9.3 0.30 2 0.9263 6.48 19 3.66 16 0.0194 0.48 7 10.6 0.30 1 0.9013 6.21 20 3.66 19 0.0233 0.68 7 8.5 0.30 1 0.7501 6.62 Ave 3.12 13 0.0154 0.45 8 8.9 0.31 1 0.8061 5.89 +/- 0.42 4 0.0034 0.11 2 0.9 0.02 1 0.1748 1.55 Min 2.15 2 0.0073 0.17 6 7.2 0.30 0 0.4542 3.22 Max 3.66 19 0.0233 0.68 12 10.6 0.40 3 1.1019 9.29 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: 796 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, 1677 upper limits, 1677 assignments. Chemical shift list "at5g39720.prot" read, 1531 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 1476. *** WARNING: Inconsistent heavy atom assignment for peak 1856. Peak list "n15no.peaks" read, 1783 peaks, 1099 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.6583 20 ******************** swapped 18 HIS HB2 HB3 0.6671 20 ******************** swapped 27 GLN HE21 HE22 0.3334 20 -------------------- as input 33 ASN HB2 HB3 1.2501 20 -------------------- as input 40 PRO HB2 HB3 0.2855 20 -------------------- as input 40 PRO HG2 HG3 0.5017 20 ******************** swapped 42 ILE HG12 HG13 0.4067 20 ******************** swapped 47 LEU QD1 QD2 6.3508 20 ******************** swapped 48 PRO HG2 HG3 0.8965 20 -------------------- as input 48 PRO HD2 HD3 0.3267 20 -------------------- as input 51 GLN HB2 HB3 0.3528 20 ******************** swapped 59 LEU HB2 HB3 0.3705 20 ******************** swapped 78 GLY HA2 HA3 0.7399 20 ******************** swapped 84 LEU HB2 HB3 1.3124 20 -------------------- as input 97 ARG HB2 HB3 1.2112 20 -------------------- as input 98 VAL QG1 QG2 5.6295 20 -------------------- as input 102 ILE HG12 HG13 0.4001 20 -------------------- as input 111 MET HB2 HB3 3.0647 20 -------------------- as input 113 VAL QG1 QG2 19.9937 20 ******************** swapped 116 TYR HB2 HB3 0.2702 20 -------------------- as input 118 TRP HB2 HB3 0.5691 20 -------------------- as input 133 GLU HB2 HB3 0.2707 20 -------------------- as input 133 GLU HG2 HG3 0.4948 20 -------------------- as input 154 LYS HB2 HB3 1.7586 20 ******************** swapped 24 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1531 chemical shifts. Macro file "finalstereo.cya" written, 24 stereospecific assignments. Number of modified constraints: 1746 Distance constraint file "final.upl" written, 1746 upper limits, 1746 assignments. Distance bounds: -2.99 A: 48 2.7% 3.00-3.99 A: 683 39.1% 4.00-4.99 A: 781 44.7% 5.00-5.99 A: 234 13.4% 6.00- A: 0 0.0% All: 1746 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 24 stereospecific assignments defined. Distance constraint file "final.upl" read, 1746 upper limits, 1746 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 = 103.504. Structure annealed in 70 s, f = 4.39015. Structure annealed in 65 s, f = 2.33676. Structure annealed in 67 s, f = 2.19390. Structure annealed in 71 s, f = 2.24562. Structure annealed in 70 s, f = 79.2489. Structure annealed in 68 s, f = 1.40560. Structure annealed in 66 s, f = 2.91643. Structure annealed in 68 s, f = 2.36014. Structure annealed in 63 s, f = 18.0343. Structure annealed in 70 s, f = 2.05771. Structure annealed in 67 s, f = 1.18478. Structure annealed in 67 s, f = 2.29224. Structure annealed in 65 s, f = 14.8641. Structure annealed in 58 s, f = 1.96192. Structure annealed in 67 s, f = 1.32443. Structure annealed in 71 s, f = 4.36250. Structure annealed in 67 s, f = 1.69895. Structure annealed in 71 s, f = 61.7389. Structure annealed in 59 s, f = 1.36891. Structure annealed in 75 s, f = 396.835. Structure annealed in 67 s, f = 2.38037. Structure annealed in 73 s, f = 1.54713. Structure annealed in 66 s, f = 1.19162. Structure annealed in 66 s, f = 2.09528. Structure annealed in 69 s, f = 1.78946. Structure annealed in 67 s, f = 6.18707. Structure annealed in 74 s, f = 68.2746. Structure annealed in 56 s, f = 1.63635. Structure annealed in 67 s, f = 74.7245. Structure annealed in 67 s, f = 4.09607. Structure annealed in 69 s, f = 1.06356. Structure annealed in 75 s, f = 2.87412. Structure annealed in 76 s, f = 2.11350. Structure annealed in 66 s, f = 1.97388. Structure annealed in 67 s, f = 4.80959. Structure annealed in 67 s, f = 1.51325. Structure annealed in 56 s, f = 41.4753. Structure annealed in 54 s, f = 4.27654. Structure annealed in 67 s, f = 3.45214. Structure annealed in 68 s, f = 1.20766. Structure annealed in 70 s, f = 15.5070. Structure annealed in 64 s, f = 1.70706. Structure annealed in 68 s, f = 1.82974. Structure annealed in 79 s, f = 1.75700. Structure annealed in 86 s, f = 4.97563. Structure annealed in 67 s, f = 4.12852. Structure annealed in 69 s, f = 1.78004. Structure annealed in 74 s, f = 123.745. Structure annealed in 63 s, f = 3.87849. Structure annealed in 62 s, f = 1.77440. Structure annealed in 68 s, f = 1.96096. Structure annealed in 56 s, f = 2.00600. Structure annealed in 68 s, f = 1.52507. Structure annealed in 80 s, f = 1.56725. Structure annealed in 54 s, f = 3.29261. Structure annealed in 86 s, f = 1.34329. Structure annealed in 66 s, f = 1.36024. Structure annealed in 66 s, f = 1.25027. Structure annealed in 63 s, f = 1.30332. Structure annealed in 68 s, f = 1.96424. Structure annealed in 65 s, f = 1.72181. Structure annealed in 70 s, f = 2.70199. Structure annealed in 81 s, f = 2.12087. Structure annealed in 81 s, f = 2.05000. Structure annealed in 54 s, f = 1.55372. Structure annealed in 63 s, f = 1.72395. Structure annealed in 66 s, f = 2.23248. Structure annealed in 65 s, f = 4.31875. Structure annealed in 55 s, f = 5.67311. Structure annealed in 67 s, f = 2.42361. Structure annealed in 70 s, f = 29.8868. Structure annealed in 70 s, f = 1.57989. Structure annealed in 80 s, f = 1.55703. Structure annealed in 67 s, f = 2.83142. Structure annealed in 65 s, f = 1.71771. Structure annealed in 67 s, f = 4.51338. Structure annealed in 83 s, f = 1.56263. Structure annealed in 68 s, f = 2.61485. Structure annealed in 67 s, f = 1.70018. Structure annealed in 71 s, f = 1.68769. Structure annealed in 51 s, f = 5.51423. Structure annealed in 56 s, f = 2.00974. Structure annealed in 72 s, f = 79.2842. Structure annealed in 76 s, f = 212.135. Structure annealed in 66 s, f = 82.8741. Structure annealed in 81 s, f = 2.23753. Structure annealed in 67 s, f = 4.56978. Structure annealed in 69 s, f = 119.424. Structure annealed in 83 s, f = 4.17308. Structure annealed in 70 s, f = 3.61102. Structure annealed in 63 s, f = 3.64258. Structure annealed in 65 s, f = 2.20287. Structure annealed in 67 s, f = 21.1771. Structure annealed in 55 s, f = 0.919676. Structure annealed in 65 s, f = 2.67816. Structure annealed in 76 s, f = 1.62727. Structure annealed in 72 s, f = 76.4308. Structure annealed in 55 s, f = 2.06709. Structure annealed in 67 s, f = 0.912590. 100 structures finished in 805 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.91 0 0.0024 0.07 4 3.3 0.30 0 0.2176 2.70 2 0.92 0 0.0025 0.07 4 3.9 0.30 0 0.2338 2.52 3 1.06 0 0.0026 0.08 4 4.1 0.30 0 0.2552 2.80 4 1.18 3 0.0050 0.15 4 5.2 0.30 0 0.3162 2.62 5 1.19 2 0.0071 0.46 4 3.8 0.30 0 0.2257 2.66 6 1.21 4 0.0051 0.21 5 4.3 0.30 0 0.3367 2.59 7 1.25 1 0.0038 0.21 4 4.7 0.30 0 0.3038 2.83 8 1.30 1 0.0027 0.12 5 5.5 0.29 0 0.2419 2.66 9 1.32 5 0.0050 0.18 4 4.9 0.31 0 0.3757 2.86 10 1.34 4 0.0055 0.20 5 5.1 0.30 0 0.3885 3.52 11 1.36 4 0.0085 0.46 3 4.0 0.30 0 0.2787 2.66 12 1.37 2 0.0080 0.52 4 4.2 0.30 0 0.2584 2.74 13 1.41 9 0.0078 0.26 3 5.0 0.30 0 0.4870 3.06 14 1.51 5 0.0056 0.19 6 5.3 0.30 0 0.3897 2.89 15 1.53 2 0.0040 0.16 5 5.8 0.30 0 0.4108 3.20 16 1.55 2 0.0041 0.13 6 5.9 0.30 0 0.4568 3.77 17 1.55 4 0.0076 0.45 4 5.2 0.30 0 0.4394 2.96 18 1.56 3 0.0075 0.47 4 5.1 0.30 0 0.3057 2.81 19 1.56 8 0.0065 0.23 3 5.7 0.30 0 0.3197 2.89 20 1.57 5 0.0080 0.45 6 4.6 0.30 0 0.3145 2.76 Ave 1.33 3 0.0055 0.25 4 4.8 0.30 0 0.3278 2.87 +/- 0.20 2 0.0020 0.15 1 0.7 0.00 0 0.0787 0.30 Min 0.91 0 0.0024 0.07 3 3.3 0.29 0 0.2176 2.52 Max 1.57 9 0.0085 0.52 6 5.9 0.31 0 0.4870 3.77 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 114 32 5 2 (GLU 129, ASP 172) 2 121 24 8 0 3 120 27 5 1 (ASP 172) 4 113 32 6 2 (ASP 13, LYS 56) 5 115 29 8 1 (ARG 54) 6 121 26 4 2 (HIS 2, ASP 123) 7 116 33 2 2 (GLU 129, LYS 155) 8 119 25 7 2 (LYS 56, LYS 121) 9 118 30 4 1 (ASP 123) 10 121 29 2 1 (ARG 58) 11 114 34 5 0 12 116 31 4 2 (LEU 55, ASP 172) 13 122 26 4 1 (ASP 13) 14 116 31 6 0 15 116 33 3 1 (ASN 93) 16 113 36 3 1 (HIS 2) 17 129 18 4 2 (ASP 123, ASP 172) 18 117 26 7 3 (ASP 123, ASP 125, PHE 127) 19 120 25 5 3 (ASN 93, LYS 121, ASP 123) 20 121 24 7 1 (HIS 2) all 77.2% 18.7% 3.2% 0.9% Postscript file "rama.ps" written. Computation time for final structure calculation: 847 s Total computation time: 7293 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 05-Sep-2005 17:23:29