Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 14-Sep-2005 21:31:16 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1545 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 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 HG2 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HZ ARG 54 HG2 LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HG2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 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 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 221 missing chemical shifts, completeness 77.1%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1545 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 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 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 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 5 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1090 0.006 0.006 0.046 0.014 9 0.030 2 1173 0.000 0.000 0.039 0.005 1 0.030 3 1173 0.007 -2.993 881.052 51.442 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LEU 15 1.571 1.617 0.046 1 QD1 ILE 42 0.744 0.783 0.039 2 H ARG 58 8.176 8.137 0.039 2 QG2 VAL 71 0.791 0.800 0.039 8 HB2 ARG 104 2.526 2.555 0.045 4 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 49 1 0.033 QG2 VAL 71 55 1 0.039 QD1 ILE 42 73 1 0.039 QD1 ILE 42 224 1 0.046 HB3 LEU 15 388 3 -881.052 N SER 12 389 3 -881.052 N SER 12 446 1 0.032 HB2 ARG 104 610 1 0.045 HB2 ARG 104 1169 1 0.035 QG2 VAL 71 1429 3 -880.796 N SER 12 1430 3 -880.796 N SER 12 1786 1 0.039 QG2 VAL 71 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 14 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1223 0.003 0.003 0.670 0.023 5 0.030 2 1822 -0.003 -0.005 0.029 0.009 0 0.030 3 1822 -0.024 -0.029 0.648 0.096 5 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QD1 ILE 42 0.744 0.759 0.037 4 CB VAL 90 32.480 31.832 0.648 6 H GLU 94 8.623 8.656 0.033 1 QD PHE 147 6.961 7.631 0.670 1 H MET 151 8.216 8.198 0.053 4 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 486 1 0.030 QD1 ILE 42 2071 1 0.670 QD PHE 147 2371 1 0.037 QD1 ILE 42 2429 1 -0.053 H MET 151 3104 3 -0.648 CB VAL 90 3108 3 -0.648 CB VAL 90 3109 3 -0.648 CB VAL 90 3110 3 -0.648 CB VAL 90 3111 3 -0.648 CB VAL 90 3591 1 0.033 H GLU 94 10 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 166 0.006 0.005 0.029 0.013 0 0.030 2 166 -0.007 -0.007 0.033 0.009 1 0.030 3 166 0.000 0.002 0.396 0.031 1 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HE1 HIS 18 7.568 7.549 0.033 3 CE1 PHE 53 131.127 131.127 0.396 4 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 13 2 -0.033 HE1 HIS 18 181 3 0.396 CE1 PHE 53 2 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 11 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 11 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 12 s, f = 4.93047. Structure minimized in 9 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 9 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 12 s, f = 4.30076. Structure minimized in 8 s, f = 5.88196. Structure minimized in 10 s, f = 3.38737. Structure minimized in 9 s, f = 5.70239. Structure minimized in 9 s, f = 6.90284. Structure minimized in 10 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 9 s, f = 4.04143. Structure minimized in 9 s, f = 4.26790. Structure minimized in 11 s, f = 3.50322. Structure minimized in 8 s, f = 4.14277. Structure minimized in 8 s, f = 3.90838. Structure minimized in 9 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 10 s, f = 4.57955. Structure minimized in 10 s, f = 3.60227. Structure minimized in 9 s, f = 2.80180. Structure minimized in 9 s, f = 4.18223. Structure minimized in 9 s, f = 4.80292. Structure minimized in 9 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 8 s, f = 5.63891. Structure minimized in 7 s, f = 2.86160. Structure minimized in 10 s, f = 1.96088. Structure minimized in 10 s, f = 5.42348. Structure minimized in 11 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 9 s, f = 3.88881. Structure minimized in 11 s, f = 3.40429. Structure minimized in 10 s, f = 6.32657. Structure minimized in 9 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 10 s, f = 3.29752. Structure minimized in 8 s, f = 4.95912. Structure minimized in 9 s, f = 2.14640. Structure minimized in 9 s, f = 2.30968. Structure minimized in 7 s, f = 2.99313. Structure minimized in 9 s, f = 7.07933. Structure minimized in 8 s, f = 5.06285. Structure minimized in 8 s, f = 4.48616. Structure minimized in 8 s, f = 3.88759. Structure minimized in 12 s, f = 7.27520. Structure minimized in 8 s, f = 4.28078. Structure minimized in 9 s, f = 3.78410. Structure minimized in 10 s, f = 3.52276. Structure minimized in 9 s, f = 6.54138. Structure minimized in 8 s, f = 2.97963. Structure minimized in 9 s, f = 3.62814. Structure minimized in 8 s, f = 3.64068. Structure minimized in 10 s, f = 3.80486. Structure minimized in 10 s, f = 4.59466. Structure minimized in 9 s, f = 4.03489. Structure minimized in 9 s, f = 4.92435. Structure minimized in 8 s, f = 2.31819. Structure minimized in 10 s, f = 6.71669. Structure minimized in 9 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 7 s, f = 2.48176. Structure minimized in 10 s, f = 2.71148. Structure minimized in 8 s, f = 6.65035. Structure minimized in 10 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 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 103 s (1 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27674 distance constraints added. - noeassign: distance select "** level=0" 8829 of 27674 distance constraints, 8829 of 27674 assignments selected. - noeassign: distance select "+ ** limit=..5.0 level=1" 10093 of 27674 distance constraints, 10093 of 27674 assignments selected. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 10093 upper limits, 10093 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1545 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. - calibration: peaks select "** list=1" 1781 of 1781 peaks, 1781 of 1781 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1781 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. - calibration: peaks select "** list=2" 2921 of 4702 peaks, 2921 of 4702 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2921 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. - calibration: peaks select "** list=3" 555 of 5257 peaks, 555 of 5257 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 555 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% - calibration: peaks select ** 5257 of 5257 peaks, 5257 of 5257 assignments selected. - noeassign: peaks select none 0 of 5257 peaks, 0 of 5257 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5257 peaks deleted. - noeassign: peaks select "! *, *" 5257 of 5257 peaks, 5257 of 5257 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 3297 upper limits added, 9/23 at lower/upper bound, average 3.98 A. - noeassign: distance unique 224 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 825 of 3073 distance constraints, 2205 of 6879 assignments selected. - noeassign: distance combine sort=individual equal 825 constraints: 1 unchanged, 824 combined, 0 deleted. - noeassign: distance select "*, *" 3073 of 3073 distance constraints, 9082 of 9082 assignments selected. - noeassign: distance multiple 887 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2186 upper limits, 7445 assignments. - noeassign: caltab Distance bounds: -2.99 A: 88 4.0% 3.00-3.99 A: 1405 64.3% 4.00-4.99 A: 651 29.8% 5.00-5.99 A: 41 1.9% 6.00- A: 0 0.0% All: 2186 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, 2186 upper limits, 7445 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 113 s, f = 451.690. Structure annealed in 112 s, f = 393.201. Structure annealed in 111 s, f = 434.211. Structure annealed in 113 s, f = 474.173. Structure annealed in 108 s, f = 315.187. Structure annealed in 109 s, f = 258.660. Structure annealed in 108 s, f = 182.669. Structure annealed in 108 s, f = 287.651. Structure annealed in 111 s, f = 509.233. Structure annealed in 111 s, f = 471.383. Structure annealed in 108 s, f = 370.540. Structure annealed in 109 s, f = 230.251. Structure annealed in 112 s, f = 393.580. Structure annealed in 112 s, f = 521.032. Structure annealed in 107 s, f = 283.876. Structure annealed in 112 s, f = 326.714. Structure annealed in 110 s, f = 497.247. Structure annealed in 112 s, f = 399.605. Structure annealed in 110 s, f = 283.016. Structure annealed in 113 s, f = 498.516. Structure annealed in 104 s, f = 254.697. Structure annealed in 112 s, f = 369.069. Structure annealed in 112 s, f = 341.163. Structure annealed in 111 s, f = 394.038. Structure annealed in 108 s, f = 337.214. Structure annealed in 107 s, f = 380.082. Structure annealed in 109 s, f = 257.762. Structure annealed in 109 s, f = 390.232. Structure annealed in 106 s, f = 297.700. Structure annealed in 110 s, f = 335.269. Structure annealed in 109 s, f = 247.078. Structure annealed in 112 s, f = 407.005. Structure annealed in 107 s, f = 359.128. Structure annealed in 110 s, f = 409.281. Structure annealed in 113 s, f = 426.704. Structure annealed in 111 s, f = 414.182. Structure annealed in 115 s, f = 412.524. Structure annealed in 106 s, f = 457.535. Structure annealed in 110 s, f = 400.006. Structure annealed in 110 s, f = 351.215. Structure annealed in 110 s, f = 315.487. Structure annealed in 108 s, f = 341.666. Structure annealed in 111 s, f = 246.471. Structure annealed in 109 s, f = 308.435. Structure annealed in 111 s, f = 299.480. Structure annealed in 110 s, f = 296.211. Structure annealed in 109 s, f = 293.404. Structure annealed in 111 s, f = 269.547. Structure annealed in 110 s, f = 390.145. Structure annealed in 106 s, f = 209.006. Structure annealed in 109 s, f = 300.805. Structure annealed in 105 s, f = 360.347. Structure annealed in 107 s, f = 368.627. Structure annealed in 109 s, f = 352.726. Structure annealed in 114 s, f = 393.477. Structure annealed in 110 s, f = 284.367. Structure annealed in 113 s, f = 322.081. Structure annealed in 108 s, f = 324.885. Structure annealed in 109 s, f = 188.126. Structure annealed in 108 s, f = 312.766. Structure annealed in 108 s, f = 204.163. Structure annealed in 111 s, f = 306.483. Structure annealed in 111 s, f = 326.250. Structure annealed in 110 s, f = 208.547. Structure annealed in 110 s, f = 315.130. Structure annealed in 111 s, f = 429.811. Structure annealed in 104 s, f = 239.819. Structure annealed in 112 s, f = 367.681. Structure annealed in 107 s, f = 195.108. Structure annealed in 112 s, f = 515.294. Structure annealed in 106 s, f = 245.826. Structure annealed in 111 s, f = 377.882. Structure annealed in 110 s, f = 316.053. Structure annealed in 111 s, f = 355.590. Structure annealed in 112 s, f = 454.672. Structure annealed in 110 s, f = 498.429. Structure annealed in 108 s, f = 244.444. Structure annealed in 112 s, f = 442.001. Structure annealed in 111 s, f = 374.634. Structure annealed in 109 s, f = 220.237. Structure annealed in 107 s, f = 444.813. Structure annealed in 110 s, f = 330.762. Structure annealed in 111 s, f = 333.080. Structure annealed in 113 s, f = 384.620. Structure annealed in 108 s, f = 303.012. Structure annealed in 110 s, f = 378.767. Structure annealed in 106 s, f = 365.310. Structure annealed in 115 s, f = 384.903. Structure annealed in 109 s, f = 179.950. Structure annealed in 110 s, f = 389.310. Structure annealed in 108 s, f = 321.206. Structure annealed in 110 s, f = 269.293. Structure annealed in 111 s, f = 459.202. Structure annealed in 109 s, f = 280.762. Structure annealed in 110 s, f = 305.763. Structure annealed in 106 s, f = 308.352. Structure annealed in 110 s, f = 503.342. Structure annealed in 110 s, f = 429.472. Structure annealed in 109 s, f = 470.781. Structure annealed in 101 s, f = 355.414. 100 structures finished in 1115 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 179.95 6 0.0815 2.14 152 99.8 0.62 7211.5509 64.84 2 182.67 4 0.0860 2.46 138 99.3 0.72 7810.6189 64.42 3 188.13 5 0.0832 2.18 173 116.4 0.64 7711.2263 57.75 4 195.11 4 0.0871 2.21 154 104.5 0.57 7211.8138 50.91 5 204.16 6 0.0897 2.23 195 126.5 0.63 73 9.7274 40.00 6 208.55 2 0.0794 2.14 183 118.0 0.76 9114.6530 68.18 7 209.01 5 0.0841 2.23 220 123.8 0.66 7913.1024 77.17 8 220.24 7 0.0896 2.13 198 132.0 0.67 9512.2014 63.58 9 230.25 8 0.0916 2.64 186 123.3 0.92 8713.1423 55.59 10 239.82 9 0.0934 2.44 200 131.3 0.86 8113.0608 55.87 11 244.44 10 0.0963 2.20 188 124.8 0.72 7813.1144 59.72 12 245.83 10 0.1011 2.92 205 136.7 1.19 80 9.2977 42.73 13 246.47 6 0.0977 3.21 191 124.8 0.58 8513.2536 82.31 14 247.08 11 0.0954 2.61 228 141.4 0.96 8312.7997 61.22 15 254.70 9 0.0945 2.26 236 144.7 0.88 8413.5751 74.25 16 257.76 7 0.0947 3.64 257 149.4 0.81 8012.4962 47.47 17 258.66 8 0.0955 2.98 253 157.2 1.14 9011.9174 47.03 18 269.29 10 0.1041 4.10 242 147.5 0.72 7411.7478 57.27 19 269.55 10 0.1046 3.69 264 151.8 0.86 8310.1565 41.92 20 280.76 12 0.1027 3.68 248 153.9 1.29 8210.9534 61.15 Ave 231.62 7 0.0926 2.70 206 130.4 0.81 8112.0204 58.67 +/- 30.28 3 0.0073 0.62 36 17.1 0.20 6 1.3541 11.33 Min 179.95 2 0.0794 2.13 138 99.3 0.57 72 9.2977 40.00 Max 280.76 12 0.1046 4.10 264 157.2 1.29 9514.6530 82.31 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: 1166 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, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. 1781 of 1781 peaks, 1781 of 1781 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. 2921 of 4702 peaks, 2921 of 4702 assignments selected. Volume of 2921 peaks set. Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. 555 of 5257 peaks, 555 of 5257 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% 5257 of 5257 peaks, 5257 of 5257 assignments selected. 0 of 5257 peaks, 0 of 5257 assignments selected. Assignment of 5257 peaks deleted. 5257 of 5257 peaks, 5257 of 5257 assignments selected. Distance constraint file "cycle1.upl" read, 2186 upper limits, 7445 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3403 upper limits added, 10/25 at lower/upper bound, average 3.98 A. 685 duplicate distance constraints deleted. 781 of 2718 distance constraints, 945 of 3450 assignments selected. 781 constraints: 1 unchanged, 780 combined, 0 deleted. 2718 of 2718 distance constraints, 4393 of 4393 assignments selected. 745 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1973 upper limits, 3440 assignments. Distance bounds: -2.99 A: 95 4.8% 3.00-3.99 A: 1290 65.4% 4.00-4.99 A: 555 28.1% 5.00-5.99 A: 32 1.6% 6.00- A: 0 0.0% All: 1973 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, 1973 upper limits, 3440 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 81 s, f = 59.6283. Structure annealed in 81 s, f = 86.4821. Structure annealed in 78 s, f = 59.9408. Structure annealed in 85 s, f = 366.770. Structure annealed in 78 s, f = 55.3240. Structure annealed in 81 s, f = 103.256. Structure annealed in 82 s, f = 55.6760. Structure annealed in 81 s, f = 74.8043. Structure annealed in 82 s, f = 108.547. Structure annealed in 82 s, f = 71.7365. Structure annealed in 81 s, f = 60.9381. Structure annealed in 78 s, f = 58.3113. Structure annealed in 81 s, f = 108.094. Structure annealed in 84 s, f = 262.099. Structure annealed in 80 s, f = 61.3205. Structure annealed in 78 s, f = 69.6704. Structure annealed in 81 s, f = 58.3187. Structure annealed in 81 s, f = 62.1364. Structure annealed in 83 s, f = 280.133. Structure annealed in 84 s, f = 282.280. Structure annealed in 78 s, f = 65.8038. Structure annealed in 79 s, f = 107.961. Structure annealed in 80 s, f = 73.4106. Structure annealed in 80 s, f = 68.7442. Structure annealed in 81 s, f = 68.0547. Structure annealed in 78 s, f = 109.879. Structure annealed in 81 s, f = 82.7413. Structure annealed in 81 s, f = 62.0588. Structure annealed in 80 s, f = 62.3042. Structure annealed in 79 s, f = 80.9386. Structure annealed in 78 s, f = 108.832. Structure annealed in 78 s, f = 56.2310. Structure annealed in 80 s, f = 69.1311. Structure annealed in 79 s, f = 69.6465. Structure annealed in 78 s, f = 55.0775. Structure annealed in 81 s, f = 71.1585. Structure annealed in 81 s, f = 75.2934. Structure annealed in 81 s, f = 76.5755. Structure annealed in 78 s, f = 79.2590. Structure annealed in 78 s, f = 60.8405. Structure annealed in 77 s, f = 64.8146. Structure annealed in 78 s, f = 61.7687. Structure annealed in 80 s, f = 68.4612. Structure annealed in 81 s, f = 89.9618. Structure annealed in 81 s, f = 60.7811. Structure annealed in 82 s, f = 56.0202. Structure annealed in 80 s, f = 120.792. Structure annealed in 80 s, f = 81.8278. Structure annealed in 81 s, f = 56.7396. Structure annealed in 81 s, f = 67.1589. Structure annealed in 79 s, f = 176.378. Structure annealed in 80 s, f = 60.6364. Structure annealed in 85 s, f = 274.205. Structure annealed in 81 s, f = 79.8653. Structure annealed in 80 s, f = 68.9719. Structure annealed in 82 s, f = 98.6722. Structure annealed in 80 s, f = 63.9833. Structure annealed in 82 s, f = 95.5029. Structure annealed in 81 s, f = 99.7058. Structure annealed in 80 s, f = 60.1754. Structure annealed in 78 s, f = 57.6051. Structure annealed in 79 s, f = 59.5586. Structure annealed in 79 s, f = 66.9222. Structure annealed in 80 s, f = 73.6914. Structure annealed in 80 s, f = 58.4762. Structure annealed in 80 s, f = 60.8062. Structure annealed in 81 s, f = 59.3627. Structure annealed in 81 s, f = 275.036. Structure annealed in 78 s, f = 85.7522. Structure annealed in 81 s, f = 60.7435. Structure annealed in 79 s, f = 114.670. Structure annealed in 82 s, f = 110.312. Structure annealed in 80 s, f = 61.7315. Structure annealed in 79 s, f = 66.8225. Structure annealed in 80 s, f = 75.6686. Structure annealed in 82 s, f = 67.0105. Structure annealed in 76 s, f = 58.7283. Structure annealed in 83 s, f = 67.0440. Structure annealed in 79 s, f = 79.1244. Structure annealed in 82 s, f = 60.3300. Structure annealed in 77 s, f = 81.4730. Structure annealed in 78 s, f = 72.2953. Structure annealed in 81 s, f = 121.753. Structure annealed in 81 s, f = 86.6297. Structure annealed in 79 s, f = 68.2699. Structure annealed in 79 s, f = 70.2282. Structure annealed in 82 s, f = 135.236. Structure annealed in 80 s, f = 63.7490. Structure annealed in 81 s, f = 62.4562. Structure annealed in 81 s, f = 92.2414. Structure annealed in 79 s, f = 58.7479. Structure annealed in 81 s, f = 276.094. Structure annealed in 81 s, f = 61.2950. Structure annealed in 79 s, f = 67.3042. Structure annealed in 81 s, f = 85.3575. Structure annealed in 79 s, f = 64.2732. Structure annealed in 80 s, f = 102.999. Structure annealed in 77 s, f = 111.126. Structure annealed in 77 s, f = 236.570. Structure annealed in 76 s, f = 65.5329. 100 structures finished in 819 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 55.08 4 0.0731 1.12 43 42.1 0.58 30 3.3604 13.56 2 55.32 3 0.0743 1.13 29 39.3 0.39 28 3.5567 18.33 3 55.68 4 0.0734 1.09 38 42.4 0.39 36 3.7515 14.91 4 56.02 4 0.0743 1.37 40 39.5 0.41 30 3.6358 13.45 5 56.23 5 0.0746 1.18 37 37.2 0.39 30 3.7610 14.93 6 56.74 3 0.0696 1.03 40 44.6 0.64 41 5.0559 22.40 7 57.61 3 0.0741 1.12 41 42.3 0.47 32 3.7845 16.80 8 58.31 4 0.0732 1.11 43 41.7 0.41 40 4.6074 20.83 9 58.32 4 0.0745 1.18 43 44.5 0.50 28 3.7441 15.18 10 58.48 3 0.0736 1.23 36 44.8 0.39 40 4.6148 21.30 11 58.75 2 0.0729 1.09 32 41.3 0.34 41 5.4519 32.22 12 58.79 3 0.0741 1.16 43 40.9 0.47 37 4.6394 26.09 13 59.36 4 0.0764 1.13 49 42.2 0.40 32 3.7456 15.06 14 59.50 7 0.0746 1.19 46 43.4 0.59 32 4.0116 14.97 15 59.56 5 0.0759 1.21 45 43.7 0.47 30 3.8513 16.62 16 59.63 4 0.0725 1.16 49 44.0 0.75 34 4.3913 22.62 17 59.94 4 0.0763 1.14 43 43.6 0.48 26 3.6306 16.57 18 60.18 4 0.0740 1.11 54 43.3 0.49 30 4.4241 21.03 19 60.63 4 0.0750 1.10 53 48.0 0.59 32 3.8925 17.67 20 60.74 6 0.0766 1.27 48 43.6 0.39 35 3.9991 15.57 Ave 58.24 4 0.0741 1.16 43 42.6 0.48 33 4.0955 18.51 +/- 1.77 1 0.0015 0.07 6 2.3 0.10 4 0.5354 4.63 Min 55.08 2 0.0696 1.03 29 37.2 0.34 26 3.3604 13.45 Max 60.74 7 0.0766 1.37 54 48.0 0.75 41 5.4519 32.22 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: 867 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, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. 1781 of 1781 peaks, 1781 of 1781 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. 2921 of 4702 peaks, 2921 of 4702 assignments selected. Volume of 2921 peaks set. Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. 555 of 5257 peaks, 555 of 5257 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% 5257 of 5257 peaks, 5257 of 5257 assignments selected. 0 of 5257 peaks, 0 of 5257 assignments selected. Assignment of 5257 peaks deleted. 5257 of 5257 peaks, 5257 of 5257 assignments selected. Distance constraint file "cycle2.upl" read, 1973 upper limits, 3440 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3294 upper limits added, 10/23 at lower/upper bound, average 3.97 A. 742 duplicate distance constraints deleted. 727 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1825 upper limits, 2168 assignments. Distance bounds: -2.99 A: 62 3.4% 3.00-3.99 A: 889 48.7% 4.00-4.99 A: 793 43.5% 5.00-5.99 A: 77 4.2% 6.00- A: 0 0.0% All: 1825 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, 1825 upper limits, 2168 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 75 s, f = 117.805. Structure annealed in 74 s, f = 201.411. Structure annealed in 72 s, f = 83.9107. Structure annealed in 73 s, f = 138.723. Structure annealed in 72 s, f = 81.0870. Structure annealed in 72 s, f = 80.5337. Structure annealed in 73 s, f = 86.8023. Structure annealed in 72 s, f = 84.5221. Structure annealed in 72 s, f = 82.4173. Structure annealed in 72 s, f = 84.7302. Structure annealed in 72 s, f = 76.2594. Structure annealed in 72 s, f = 83.2157. Structure annealed in 71 s, f = 78.0702. Structure annealed in 72 s, f = 79.2999. Structure annealed in 73 s, f = 90.9846. Structure annealed in 72 s, f = 86.9723. Structure annealed in 72 s, f = 86.1470. Structure annealed in 72 s, f = 83.5603. Structure annealed in 75 s, f = 178.222. Structure annealed in 72 s, f = 89.9741. Structure annealed in 72 s, f = 88.1105. Structure annealed in 74 s, f = 98.2082. Structure annealed in 74 s, f = 83.3353. Structure annealed in 74 s, f = 151.971. Structure annealed in 74 s, f = 118.512. Structure annealed in 73 s, f = 91.8947. Structure annealed in 74 s, f = 84.2255. Structure annealed in 71 s, f = 84.3233. Structure annealed in 75 s, f = 115.292. Structure annealed in 72 s, f = 86.5416. Structure annealed in 74 s, f = 81.3738. Structure annealed in 74 s, f = 103.801. Structure annealed in 72 s, f = 98.0803. Structure annealed in 74 s, f = 157.415. Structure annealed in 71 s, f = 89.5086. Structure annealed in 72 s, f = 85.1114. Structure annealed in 73 s, f = 77.6537. Structure annealed in 74 s, f = 81.3027. Structure annealed in 74 s, f = 97.8190. Structure annealed in 71 s, f = 75.4259. Structure annealed in 71 s, f = 100.209. Structure annealed in 73 s, f = 93.2758. Structure annealed in 71 s, f = 87.2744. Structure annealed in 72 s, f = 74.5307. Structure annealed in 71 s, f = 85.6000. Structure annealed in 69 s, f = 100.193. Structure annealed in 72 s, f = 79.7667. Structure annealed in 73 s, f = 128.584. Structure annealed in 72 s, f = 84.5085. Structure annealed in 72 s, f = 128.507. Structure annealed in 69 s, f = 78.0511. Structure annealed in 72 s, f = 84.7840. Structure annealed in 72 s, f = 134.930. Structure annealed in 72 s, f = 82.4137. Structure annealed in 71 s, f = 85.6842. Structure annealed in 71 s, f = 80.3079. Structure annealed in 73 s, f = 84.3864. Structure annealed in 73 s, f = 89.4535. Structure annealed in 74 s, f = 342.367. Structure annealed in 73 s, f = 80.7843. Structure annealed in 71 s, f = 81.8137. Structure annealed in 74 s, f = 104.227. Structure annealed in 72 s, f = 93.2853. Structure annealed in 75 s, f = 122.492. Structure annealed in 71 s, f = 92.7793. Structure annealed in 72 s, f = 95.6532. Structure annealed in 73 s, f = 156.034. Structure annealed in 73 s, f = 100.960. Structure annealed in 68 s, f = 81.1634. Structure annealed in 76 s, f = 90.3820. Structure annealed in 73 s, f = 83.6090. Structure annealed in 73 s, f = 84.4419. Structure annealed in 71 s, f = 87.7583. Structure annealed in 72 s, f = 95.8641. Structure annealed in 73 s, f = 87.2371. Structure annealed in 70 s, f = 85.0355. Structure annealed in 71 s, f = 82.9554. Structure annealed in 72 s, f = 80.9861. Structure annealed in 72 s, f = 92.4867. Structure annealed in 72 s, f = 158.356. Structure annealed in 74 s, f = 143.225. Structure annealed in 71 s, f = 78.5230. Structure annealed in 73 s, f = 83.7177. Structure annealed in 75 s, f = 83.9351. Structure annealed in 72 s, f = 101.167. Structure annealed in 71 s, f = 102.836. Structure annealed in 71 s, f = 87.2138. Structure annealed in 76 s, f = 218.643. Structure annealed in 72 s, f = 90.8276. Structure annealed in 74 s, f = 116.644. Structure annealed in 72 s, f = 94.7759. Structure annealed in 70 s, f = 154.610. Structure annealed in 73 s, f = 136.566. Structure annealed in 73 s, f = 107.497. Structure annealed in 72 s, f = 90.3633. Structure annealed in 70 s, f = 74.3405. Structure annealed in 72 s, f = 82.0281. Structure annealed in 71 s, f = 85.8283. Structure annealed in 72 s, f = 113.336. Structure annealed in 69 s, f = 81.8759. 100 structures finished in 740 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 74.34 37 0.1102 1.83 59 52.4 0.55 36 3.8617 16.53 2 74.53 37 0.1088 1.85 65 55.4 0.59 35 3.5555 12.73 3 75.43 40 0.1103 1.79 65 55.2 0.56 34 3.8381 19.13 4 76.26 43 0.1099 1.39 63 53.5 0.59 41 4.3850 16.34 5 77.65 42 0.1133 1.72 64 53.4 0.46 34 3.9475 17.68 6 78.05 39 0.1127 1.57 68 53.3 0.49 34 4.0858 21.16 7 78.07 37 0.1113 1.53 67 59.3 0.52 41 3.9362 15.55 8 78.52 41 0.1114 1.47 77 56.8 0.55 32 4.1223 14.62 9 79.30 36 0.1134 1.84 59 54.8 0.54 38 4.0525 21.14 10 79.77 44 0.1139 1.62 68 56.7 0.51 37 3.7870 13.51 11 80.31 42 0.1133 1.82 75 59.2 0.56 34 3.6859 15.51 12 80.53 42 0.1142 1.41 69 58.0 0.43 33 4.0740 15.84 13 80.78 46 0.1138 1.78 64 58.4 0.58 33 3.9886 14.39 14 80.99 48 0.1155 1.23 65 56.5 0.44 32 4.0520 20.08 15 81.09 44 0.1134 1.56 74 58.2 0.55 37 3.9871 18.20 16 81.16 39 0.1121 1.56 78 61.7 0.66 40 4.1515 15.22 17 81.30 42 0.1141 1.60 78 58.7 0.57 27 3.6793 18.34 18 81.37 37 0.1133 1.82 80 59.1 0.59 37 3.8886 13.98 19 81.81 41 0.1124 1.76 76 57.6 0.56 35 5.1274 27.97 20 81.88 43 0.1139 1.68 72 60.4 0.54 41 3.9896 14.98 Ave 79.16 41 0.1126 1.64 69 56.9 0.54 36 4.0098 17.14 +/- 2.38 3 0.0017 0.17 6 2.5 0.06 3 0.3149 3.45 Min 74.34 36 0.1088 1.23 59 52.4 0.43 27 3.5555 12.73 Max 81.88 48 0.1155 1.85 80 61.7 0.66 41 5.1274 27.97 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: 785 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, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. 1781 of 1781 peaks, 1781 of 1781 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. 2921 of 4702 peaks, 2921 of 4702 assignments selected. Volume of 2921 peaks set. Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. 555 of 5257 peaks, 555 of 5257 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% 5257 of 5257 peaks, 5257 of 5257 assignments selected. 0 of 5257 peaks, 0 of 5257 assignments selected. Assignment of 5257 peaks deleted. 5257 of 5257 peaks, 5257 of 5257 assignments selected. Distance constraint file "cycle3.upl" read, 1825 upper limits, 2168 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3306 upper limits added, 7/60 at lower/upper bound, average 4.07 A. 771 duplicate distance constraints deleted. 730 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1805 upper limits, 2123 assignments. Distance bounds: -2.99 A: 46 2.5% 3.00-3.99 A: 730 40.4% 4.00-4.99 A: 833 46.1% 5.00-5.99 A: 193 10.7% 6.00- A: 0 0.0% All: 1805 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, 1805 upper limits, 2123 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 69 s, f = 30.3809. Structure annealed in 68 s, f = 30.1299. Structure annealed in 70 s, f = 31.8217. Structure annealed in 68 s, f = 21.1680. Structure annealed in 70 s, f = 36.5888. Structure annealed in 65 s, f = 16.3865. Structure annealed in 69 s, f = 29.8081. Structure annealed in 69 s, f = 22.8612. Structure annealed in 68 s, f = 12.4659. Structure annealed in 70 s, f = 16.1059. Structure annealed in 70 s, f = 67.1999. Structure annealed in 68 s, f = 15.9506. Structure annealed in 72 s, f = 18.3749. Structure annealed in 69 s, f = 23.8318. Structure annealed in 70 s, f = 60.2638. Structure annealed in 70 s, f = 24.8983. Structure annealed in 69 s, f = 15.3578. Structure annealed in 69 s, f = 25.5707. Structure annealed in 69 s, f = 11.1325. Structure annealed in 75 s, f = 273.609. Structure annealed in 68 s, f = 12.3824. Structure annealed in 71 s, f = 55.6724. Structure annealed in 72 s, f = 166.177. Structure annealed in 71 s, f = 84.7545. Structure annealed in 70 s, f = 51.5222. Structure annealed in 70 s, f = 28.8891. Structure annealed in 70 s, f = 21.4723. Structure annealed in 73 s, f = 211.674. Structure annealed in 69 s, f = 19.2199. Structure annealed in 74 s, f = 67.8706. Structure annealed in 68 s, f = 22.3908. Structure annealed in 70 s, f = 17.6171. Structure annealed in 69 s, f = 22.3673. Structure annealed in 69 s, f = 25.0247. Structure annealed in 72 s, f = 22.6159. Structure annealed in 69 s, f = 11.7320. Structure annealed in 70 s, f = 28.4839. Structure annealed in 69 s, f = 42.9698. Structure annealed in 69 s, f = 13.2196. Structure annealed in 69 s, f = 15.4269. Structure annealed in 68 s, f = 13.8664. Structure annealed in 70 s, f = 18.4834. Structure annealed in 70 s, f = 11.8385. Structure annealed in 68 s, f = 17.8972. Structure annealed in 71 s, f = 16.6190. Structure annealed in 68 s, f = 15.7714. Structure annealed in 69 s, f = 17.0177. Structure annealed in 69 s, f = 24.3605. Structure annealed in 69 s, f = 14.2151. Structure annealed in 68 s, f = 20.1437. Structure annealed in 68 s, f = 9.29957. Structure annealed in 68 s, f = 33.3802. Structure annealed in 69 s, f = 21.5755. Structure annealed in 74 s, f = 57.0163. Structure annealed in 71 s, f = 29.2558. Structure annealed in 70 s, f = 16.2745. Structure annealed in 70 s, f = 19.9548. Structure annealed in 70 s, f = 34.4307. Structure annealed in 67 s, f = 18.8920. Structure annealed in 69 s, f = 40.3227. Structure annealed in 70 s, f = 19.7574. Structure annealed in 68 s, f = 24.7839. Structure annealed in 69 s, f = 27.4214. Structure annealed in 69 s, f = 28.3428. Structure annealed in 70 s, f = 72.1239. Structure annealed in 70 s, f = 19.7238. Structure annealed in 68 s, f = 19.3598. Structure annealed in 70 s, f = 20.4766. Structure annealed in 71 s, f = 17.9974. Structure annealed in 70 s, f = 25.8342. Structure annealed in 69 s, f = 16.4205. Structure annealed in 69 s, f = 36.2149. Structure annealed in 71 s, f = 20.2345. Structure annealed in 73 s, f = 127.499. Structure annealed in 71 s, f = 35.3823. Structure annealed in 68 s, f = 17.9963. Structure annealed in 70 s, f = 20.6208. Structure annealed in 72 s, f = 21.3404. Structure annealed in 69 s, f = 17.2129. Structure annealed in 67 s, f = 18.8666. Structure annealed in 68 s, f = 17.7050. Structure annealed in 68 s, f = 44.4750. Structure annealed in 68 s, f = 13.7595. Structure annealed in 68 s, f = 13.0755. Structure annealed in 70 s, f = 19.5112. Structure annealed in 69 s, f = 15.8088. Structure annealed in 71 s, f = 16.9513. Structure annealed in 72 s, f = 16.8829. Structure annealed in 68 s, f = 13.7470. Structure annealed in 75 s, f = 407.811. Structure annealed in 69 s, f = 67.2525. Structure annealed in 69 s, f = 15.4897. Structure annealed in 69 s, f = 19.2278. Structure annealed in 69 s, f = 23.3592. Structure annealed in 71 s, f = 14.1263. Structure annealed in 71 s, f = 22.6180. Structure annealed in 66 s, f = 22.4655. Structure annealed in 70 s, f = 15.6897. Structure annealed in 69 s, f = 83.5319. Structure annealed in 63 s, f = 17.2198. 100 structures finished in 709 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.30 4 0.0241 0.52 11 22.7 0.39 10 2.2867 14.63 2 11.13 7 0.0276 0.56 17 23.4 0.49 12 2.4754 17.04 3 11.73 11 0.0360 1.10 14 20.5 0.34 10 2.1846 10.56 4 11.84 8 0.0302 0.71 15 24.6 0.49 11 2.4470 18.11 5 12.38 8 0.0326 0.82 17 24.2 0.45 9 2.3211 18.05 6 12.47 15 0.0333 0.59 13 24.3 0.39 10 2.3613 15.01 7 13.08 12 0.0366 1.06 21 23.0 0.35 11 2.2958 10.62 8 13.22 9 0.0368 1.09 16 24.3 0.37 11 2.2745 12.34 9 13.75 8 0.0350 1.20 19 26.9 0.38 14 2.5785 16.23 10 13.76 13 0.0361 0.81 21 25.8 0.41 12 2.0185 8.86 11 13.87 12 0.0391 1.25 13 22.6 0.44 8 2.3891 17.93 12 14.13 10 0.0391 1.19 13 24.8 0.34 13 2.4876 15.82 13 14.22 14 0.0387 1.05 21 22.4 0.38 16 2.5222 12.66 14 15.36 13 0.0397 1.23 22 25.5 0.47 14 2.5659 17.28 15 15.43 14 0.0450 1.20 14 21.8 0.40 11 2.1802 11.98 16 15.49 12 0.0403 1.25 18 26.6 0.34 18 2.6166 15.10 17 15.69 10 0.0302 0.46 33 32.0 0.49 12 2.4641 18.14 18 15.77 20 0.0355 0.57 30 26.8 0.58 11 2.4578 15.56 19 15.81 15 0.0375 0.75 26 28.4 0.40 12 2.4487 16.60 20 15.95 11 0.0386 1.14 24 28.2 0.40 15 2.6635 17.54 Ave 13.72 11 0.0356 0.93 19 25.0 0.42 12 2.4020 15.00 +/- 1.79 3 0.0047 0.27 6 2.6 0.06 2 0.1587 2.80 Min 9.30 4 0.0241 0.46 11 20.5 0.34 8 2.0185 8.86 Max 15.95 20 0.0450 1.25 33 32.0 0.58 18 2.6635 18.14 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: 754 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, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. 1781 of 1781 peaks, 1781 of 1781 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. 2921 of 4702 peaks, 2921 of 4702 assignments selected. Volume of 2921 peaks set. Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. 555 of 5257 peaks, 555 of 5257 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% 5257 of 5257 peaks, 5257 of 5257 assignments selected. 0 of 5257 peaks, 0 of 5257 assignments selected. Assignment of 5257 peaks deleted. 5257 of 5257 peaks, 5257 of 5257 assignments selected. Distance constraint file "cycle4.upl" read, 1805 upper limits, 2123 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3283 upper limits added, 7/78 at lower/upper bound, average 4.08 A. 808 duplicate distance constraints deleted. 720 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1755 upper limits, 1977 assignments. Distance bounds: -2.99 A: 45 2.6% 3.00-3.99 A: 700 39.9% 4.00-4.99 A: 777 44.3% 5.00-5.99 A: 230 13.1% 6.00- A: 0 0.0% All: 1755 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, 1755 upper limits, 1977 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 69 s, f = 6.93894. Structure annealed in 72 s, f = 279.062. Structure annealed in 67 s, f = 12.3342. Structure annealed in 67 s, f = 10.0135. Structure annealed in 66 s, f = 12.1745. Structure annealed in 68 s, f = 13.4513. Structure annealed in 69 s, f = 10.3750. Structure annealed in 70 s, f = 14.5179. Structure annealed in 68 s, f = 30.4217. Structure annealed in 68 s, f = 11.0147. Structure annealed in 68 s, f = 12.6999. Structure annealed in 68 s, f = 20.0352. Structure annealed in 67 s, f = 13.1229. Structure annealed in 69 s, f = 21.8079. Structure annealed in 69 s, f = 38.0315. Structure annealed in 69 s, f = 149.157. Structure annealed in 70 s, f = 27.1060. Structure annealed in 70 s, f = 8.27906. Structure annealed in 69 s, f = 12.9142. Structure annealed in 69 s, f = 11.7954. Structure annealed in 70 s, f = 7.94558. Structure annealed in 68 s, f = 10.8454. Structure annealed in 68 s, f = 17.1611. Structure annealed in 67 s, f = 13.2510. Structure annealed in 65 s, f = 11.4836. Structure annealed in 68 s, f = 11.1545. Structure annealed in 71 s, f = 15.1390. Structure annealed in 69 s, f = 12.4901. Structure annealed in 68 s, f = 7.75254. Structure annealed in 71 s, f = 22.4406. Structure annealed in 66 s, f = 14.0299. Structure annealed in 66 s, f = 7.96361. Structure annealed in 70 s, f = 9.63353. Structure annealed in 68 s, f = 20.7932. Structure annealed in 68 s, f = 11.6102. Structure annealed in 68 s, f = 14.8964. Structure annealed in 66 s, f = 14.3932. Structure annealed in 70 s, f = 12.8625. Structure annealed in 70 s, f = 14.7902. Structure annealed in 69 s, f = 16.2523. Structure annealed in 69 s, f = 28.9188. Structure annealed in 67 s, f = 13.0642. Structure annealed in 67 s, f = 12.4097. Structure annealed in 68 s, f = 11.7943. Structure annealed in 71 s, f = 38.8479. Structure annealed in 67 s, f = 16.0691. Structure annealed in 68 s, f = 12.3738. Structure annealed in 70 s, f = 37.3562. Structure annealed in 68 s, f = 21.0063. Structure annealed in 68 s, f = 9.96539. Structure annealed in 69 s, f = 27.8337. Structure annealed in 69 s, f = 63.7034. Structure annealed in 69 s, f = 9.28595. Structure annealed in 68 s, f = 32.2727. Structure annealed in 70 s, f = 30.3937. Structure annealed in 69 s, f = 23.8397. Structure annealed in 69 s, f = 18.7260. Structure annealed in 68 s, f = 19.1096. Structure annealed in 69 s, f = 12.1969. Structure annealed in 69 s, f = 18.3484. Structure annealed in 68 s, f = 15.8570. Structure annealed in 69 s, f = 22.4604. Structure annealed in 71 s, f = 9.59059. Structure annealed in 69 s, f = 12.8030. Structure annealed in 67 s, f = 13.0450. Structure annealed in 68 s, f = 16.7923. Structure annealed in 69 s, f = 19.6730. Structure annealed in 69 s, f = 15.8001. Structure annealed in 69 s, f = 13.8193. Structure annealed in 68 s, f = 37.3657. Structure annealed in 68 s, f = 11.8836. Structure annealed in 67 s, f = 10.5796. Structure annealed in 68 s, f = 23.9621. Structure annealed in 65 s, f = 10.4673. Structure annealed in 69 s, f = 26.4032. Structure annealed in 69 s, f = 10.8395. Structure annealed in 69 s, f = 11.4439. Structure annealed in 69 s, f = 31.7844. Structure annealed in 69 s, f = 27.8682. Structure annealed in 68 s, f = 12.2967. Structure annealed in 68 s, f = 16.4641. Structure annealed in 68 s, f = 14.8246. Structure annealed in 71 s, f = 16.7238. Structure annealed in 68 s, f = 10.1367. Structure annealed in 67 s, f = 10.5563. Structure annealed in 70 s, f = 12.3152. Structure annealed in 69 s, f = 14.0511. Structure annealed in 68 s, f = 13.7824. Structure annealed in 68 s, f = 7.93365. Structure annealed in 67 s, f = 14.2717. Structure annealed in 68 s, f = 18.5413. Structure annealed in 64 s, f = 6.43917. Structure annealed in 69 s, f = 113.427. Structure annealed in 70 s, f = 17.9616. Structure annealed in 69 s, f = 11.3315. Structure annealed in 70 s, f = 36.6456. Structure annealed in 68 s, f = 15.5506. Structure annealed in 66 s, f = 39.7734. Structure annealed in 72 s, f = 273.273. Structure annealed in 67 s, f = 12.4900. 100 structures finished in 702 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.44 37 0.0247 0.90 11 14.2 0.35 4 1.5221 7.32 2 6.94 28 0.0191 0.44 12 16.3 0.44 4 1.8990 18.96 3 7.75 43 0.0281 0.57 12 17.5 0.33 3 1.3540 6.25 4 7.93 38 0.0294 0.86 12 16.2 0.31 5 1.6843 10.37 5 7.95 39 0.0245 0.51 10 18.1 0.36 5 2.0430 19.77 6 7.96 38 0.0249 0.53 12 18.0 0.37 4 2.1347 19.70 7 8.28 42 0.0263 0.49 9 18.7 0.34 5 2.1168 18.57 8 9.29 51 0.0316 0.93 12 17.7 0.34 10 2.0505 11.57 9 9.59 44 0.0274 0.57 13 19.6 0.45 5 2.2136 20.02 10 9.63 48 0.0278 0.63 16 19.8 0.40 9 2.2922 19.01 11 9.97 46 0.0328 0.90 17 19.7 0.34 4 1.6906 10.56 12 10.01 41 0.0327 1.39 17 17.0 0.44 7 2.0362 18.86 13 10.14 46 0.0340 1.14 16 16.4 0.44 3 2.0930 19.61 14 10.38 57 0.0360 0.91 10 18.5 0.34 10 2.0941 12.03 15 10.47 47 0.0287 0.88 19 20.3 0.39 7 2.3917 20.57 16 10.56 55 0.0302 0.89 15 20.3 0.47 10 2.5034 20.26 17 10.58 45 0.0299 0.67 17 21.2 0.62 3 1.5277 7.24 18 10.84 48 0.0328 1.11 15 20.9 0.34 9 2.2581 17.51 19 10.85 54 0.0327 0.99 15 19.8 0.46 9 2.3738 19.53 20 11.01 52 0.0279 0.59 22 24.5 0.46 6 2.0740 19.47 Ave 9.33 45 0.0291 0.80 14 18.7 0.40 6 2.0176 15.86 +/- 1.38 7 0.0039 0.25 3 2.2 0.07 2 0.3060 5.00 Min 6.44 28 0.0191 0.44 9 14.2 0.31 3 1.3540 6.25 Max 11.01 57 0.0360 1.39 22 24.5 0.62 10 2.5034 20.57 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: 745 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, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. 1781 of 1781 peaks, 1781 of 1781 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. 2921 of 4702 peaks, 2921 of 4702 assignments selected. Volume of 2921 peaks set. Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. 555 of 5257 peaks, 555 of 5257 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% 5257 of 5257 peaks, 5257 of 5257 assignments selected. 0 of 5257 peaks, 0 of 5257 assignments selected. Assignment of 5257 peaks deleted. 5257 of 5257 peaks, 5257 of 5257 assignments selected. Distance constraint file "cycle5.upl" read, 1755 upper limits, 1977 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 3245 upper limits added, 7/89 at lower/upper bound, average 4.08 A. 846 duplicate distance constraints deleted. 703 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1696 upper limits, 1866 assignments. Distance bounds: -2.99 A: 45 2.7% 3.00-3.99 A: 673 39.7% 4.00-4.99 A: 745 43.9% 5.00-5.99 A: 230 13.6% 6.00- A: 0 0.0% All: 1696 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, 1696 upper limits, 1866 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 = 12.3408. Structure annealed in 69 s, f = 18.1491. Structure annealed in 68 s, f = 11.3661. Structure annealed in 69 s, f = 5.87362. Structure annealed in 69 s, f = 14.2788. Structure annealed in 67 s, f = 25.2276. Structure annealed in 66 s, f = 6.89931. Structure annealed in 67 s, f = 11.3176. Structure annealed in 67 s, f = 7.31693. Structure annealed in 68 s, f = 7.06968. Structure annealed in 66 s, f = 4.64537. Structure annealed in 68 s, f = 4.07253. Structure annealed in 68 s, f = 30.1293. Structure annealed in 68 s, f = 10.7029. Structure annealed in 72 s, f = 110.369. Structure annealed in 70 s, f = 8.87436. Structure annealed in 68 s, f = 8.51204. Structure annealed in 67 s, f = 19.7804. Structure annealed in 69 s, f = 6.84005. Structure annealed in 66 s, f = 8.78847. Structure annealed in 67 s, f = 17.5084. Structure annealed in 67 s, f = 6.69433. Structure annealed in 67 s, f = 6.55411. Structure annealed in 68 s, f = 9.76163. Structure annealed in 68 s, f = 23.6914. Structure annealed in 67 s, f = 7.78929. Structure annealed in 68 s, f = 17.9306. Structure annealed in 69 s, f = 63.4832. Structure annealed in 68 s, f = 5.51808. Structure annealed in 67 s, f = 28.6408. Structure annealed in 68 s, f = 23.9118. Structure annealed in 71 s, f = 5.47947. Structure annealed in 68 s, f = 29.3584. Structure annealed in 67 s, f = 30.2375. Structure annealed in 67 s, f = 9.30524. Structure annealed in 67 s, f = 3.98922. Structure annealed in 68 s, f = 18.8223. Structure annealed in 68 s, f = 15.1258. Structure annealed in 67 s, f = 14.9781. Structure annealed in 67 s, f = 4.53531. Structure annealed in 67 s, f = 9.54244. Structure annealed in 68 s, f = 27.7120. Structure annealed in 68 s, f = 14.5085. Structure annealed in 67 s, f = 10.3367. Structure annealed in 66 s, f = 7.42813. Structure annealed in 68 s, f = 5.62492. Structure annealed in 67 s, f = 18.3848. Structure annealed in 69 s, f = 8.85108. Structure annealed in 69 s, f = 10.2765. Structure annealed in 67 s, f = 42.7400. Structure annealed in 65 s, f = 5.41507. Structure annealed in 68 s, f = 9.35491. Structure annealed in 66 s, f = 5.78728. Structure annealed in 67 s, f = 6.04322. Structure annealed in 65 s, f = 3.72634. Structure annealed in 70 s, f = 82.1943. Structure annealed in 69 s, f = 30.3701. Structure annealed in 68 s, f = 11.1513. Structure annealed in 67 s, f = 6.57510. Structure annealed in 69 s, f = 8.52342. Structure annealed in 67 s, f = 9.33806. Structure annealed in 67 s, f = 7.71011. Structure annealed in 68 s, f = 11.2440. Structure annealed in 69 s, f = 4.58031. Structure annealed in 73 s, f = 436.298. Structure annealed in 68 s, f = 6.32541. Structure annealed in 68 s, f = 4.13476. Structure annealed in 70 s, f = 22.3287. Structure annealed in 68 s, f = 8.59164. Structure annealed in 68 s, f = 8.64964. Structure annealed in 66 s, f = 9.80152. Structure annealed in 69 s, f = 6.17869. Structure annealed in 69 s, f = 3.28211. Structure annealed in 66 s, f = 8.40360. Structure annealed in 68 s, f = 15.4172. Structure annealed in 68 s, f = 16.1669. Structure annealed in 69 s, f = 10.9544. Structure annealed in 70 s, f = 25.6470. Structure annealed in 68 s, f = 8.71564. Structure annealed in 68 s, f = 15.2891. Structure annealed in 66 s, f = 3.91926. Structure annealed in 68 s, f = 4.54431. Structure annealed in 66 s, f = 8.97104. Structure annealed in 67 s, f = 7.15896. Structure annealed in 66 s, f = 4.03431. Structure annealed in 70 s, f = 21.3892. Structure annealed in 70 s, f = 6.49111. Structure annealed in 69 s, f = 7.78726. Structure annealed in 67 s, f = 3.75837. Structure annealed in 69 s, f = 17.6166. Structure annealed in 67 s, f = 9.44422. Structure annealed in 66 s, f = 9.87727. Structure annealed in 65 s, f = 4.48206. Structure annealed in 67 s, f = 26.5712. Structure annealed in 64 s, f = 5.24945. Structure annealed in 67 s, f = 5.46793. Structure annealed in 69 s, f = 6.67655. Structure annealed in 69 s, f = 10.8444. Structure annealed in 67 s, f = 14.7061. Structure annealed in 68 s, f = 6.36063. 100 structures finished in 693 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.28 15 0.0142 0.47 5 10.6 0.37 0 1.0359 4.94 2 3.73 14 0.0118 0.30 7 11.1 0.31 2 1.6516 20.04 3 3.76 28 0.0181 0.47 5 11.1 0.34 2 1.0329 8.15 4 3.92 9 0.0138 0.53 7 9.5 0.39 2 1.6624 20.02 5 3.99 13 0.0147 0.48 10 12.1 0.34 2 0.9394 6.53 6 4.03 21 0.0156 0.31 7 13.1 0.33 1 1.0536 7.71 7 4.07 6 0.0092 0.24 6 11.0 0.44 5 1.8785 19.81 8 4.13 22 0.0140 0.23 4 11.8 0.39 2 1.8432 20.74 9 4.48 29 0.0192 0.45 9 12.4 0.33 2 0.9836 5.61 10 4.54 18 0.0174 0.50 6 12.3 0.41 1 1.6576 19.50 11 4.54 30 0.0187 0.35 8 12.9 0.36 2 1.2258 6.59 12 4.58 25 0.0241 0.99 3 10.6 0.30 2 1.2456 8.33 13 4.65 27 0.0212 0.54 6 12.1 0.31 3 1.2684 8.06 14 5.25 24 0.0218 0.67 9 12.2 0.40 3 1.2182 9.17 15 5.42 28 0.0185 0.41 10 14.1 0.40 2 1.5796 15.88 16 5.47 29 0.0231 0.49 10 13.9 0.40 2 1.0882 7.42 17 5.48 17 0.0198 0.53 9 12.9 0.44 1 1.7084 20.46 18 5.52 25 0.0178 0.36 8 14.2 0.40 3 1.8565 19.95 19 5.62 33 0.0233 0.65 7 14.0 0.34 3 1.3668 6.51 20 5.79 28 0.0242 0.83 9 13.9 0.31 2 1.2292 7.64 Ave 4.61 22 0.0180 0.49 7 12.3 0.37 2 1.3763 12.15 +/- 0.73 7 0.0041 0.18 2 1.3 0.04 1 0.3125 6.17 Min 3.28 6 0.0092 0.23 3 9.5 0.30 0 0.9394 4.94 Max 5.79 33 0.0242 0.99 10 14.2 0.44 5 1.8785 20.74 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: 737 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, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. 1781 of 1781 peaks, 1781 of 1781 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 1: 6.17E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 197 11.1% 3.00-3.99 A: 775 43.5% 4.00-4.99 A: 727 40.8% 5.00-5.99 A: 80 4.5% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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 1543. *** 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: Inconsistent heavy atom assignment for peak 2544. *** 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: 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 2973. *** 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 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 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 3481. *** WARNING: Inconsistent heavy atom assignment for peak 3616. *** WARNING: Inconsistent heavy atom assignment for peak 3617. *** WARNING: Inconsistent heavy atom assignment for peak 3625. *** WARNING: Inconsistent heavy atom assignment for peak 3626. *** WARNING: Inconsistent heavy atom assignment for peak 3629. *** WARNING: Inconsistent heavy atom assignment for peak 3654. *** WARNING: Inconsistent heavy atom assignment for peak 3656. *** WARNING: Inconsistent heavy atom assignment for peak 3657. Peak list "c13no.peaks" read, 2921 peaks, 1209 assignments. 2921 of 4702 peaks, 2921 of 4702 assignments selected. Volume of 2921 peaks set. Calibration constant for peak list 2: 8.57E+06 Upper limit set for 2921 peaks. Distance bounds: -2.99 A: 467 16.0% 3.00-3.99 A: 1172 40.1% 4.00-4.99 A: 1139 39.0% 5.00-5.99 A: 141 4.8% 6.00- A: 0 0.0% All: 2921 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 555 peaks, 162 assignments. 555 of 5257 peaks, 555 of 5257 assignments selected. Volume of 555 peaks set. Calibration constant for peak list 3: 3.47E+06 Upper limit set for 555 peaks. Distance bounds: -2.99 A: 64 11.5% 3.00-3.99 A: 237 42.7% 4.00-4.99 A: 244 44.0% 5.00-5.99 A: 9 1.6% 6.00- A: 0 0.0% All: 555 100.0% 5257 of 5257 peaks, 5257 of 5257 assignments selected. 0 of 5257 peaks, 0 of 5257 assignments selected. Assignment of 5257 peaks deleted. 5257 of 5257 peaks, 5257 of 5257 assignments selected. Distance constraint file "cycle6.upl" read, 1696 upper limits, 1866 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1781 of 5257 peaks, 1878 of 5654 assignments selected. Peak list "n15no-cycle7.peaks" written, 1781 peaks, 1386 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1781 peaks, 1089 assignments. 2921 of 5257 peaks, 3210 of 5654 assignments selected. Peak list "c13no-cycle7.peaks" written, 2921 peaks, 2568 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2921 peaks, 1209 assignments. 555 of 5257 peaks, 566 of 5654 assignments selected. Peak list "c13ar-cycle7.peaks" written, 555 peaks, 197 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 555 peaks, 162 assignments. 3209 upper limits added, 7/87 at lower/upper bound, average 4.08 A. 838 duplicate distance constraints deleted. 228 ambiguous distance constraints replaced by 382 unambiguous ones. 845 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1680 upper limits, 1680 assignments. Distance bounds: -2.99 A: 40 2.4% 3.00-3.99 A: 647 38.5% 4.00-4.99 A: 713 42.4% 5.00-5.99 A: 277 16.5% 6.00- A: 0 0.0% All: 1680 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 1680 upper limits, 1680 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 64 s, f = 15.5443. Structure annealed in 67 s, f = 19.1488. Structure annealed in 67 s, f = 24.1025. Structure annealed in 66 s, f = 1.90963. Structure annealed in 67 s, f = 8.93820. Structure annealed in 67 s, f = 15.4678. Structure annealed in 66 s, f = 7.96946. Structure annealed in 65 s, f = 2.34029. Structure annealed in 69 s, f = 37.0914. Structure annealed in 65 s, f = 10.7243. Structure annealed in 67 s, f = 4.04214. Structure annealed in 66 s, f = 8.98135. Structure annealed in 63 s, f = 3.80489. Structure annealed in 65 s, f = 7.33256. Structure annealed in 65 s, f = 2.83884. Structure annealed in 66 s, f = 2.79460. Structure annealed in 65 s, f = 8.71308. Structure annealed in 66 s, f = 7.88994. Structure annealed in 67 s, f = 5.91814. Structure annealed in 66 s, f = 16.3963. Structure annealed in 67 s, f = 2.83826. Structure annealed in 67 s, f = 8.33439. Structure annealed in 69 s, f = 371.232. Structure annealed in 67 s, f = 4.94554. Structure annealed in 67 s, f = 6.40885. Structure annealed in 66 s, f = 8.57172. Structure annealed in 66 s, f = 12.7762. Structure annealed in 66 s, f = 11.9432. Structure annealed in 68 s, f = 6.49347. Structure annealed in 68 s, f = 6.39760. Structure annealed in 67 s, f = 23.2022. Structure annealed in 68 s, f = 8.56718. Structure annealed in 67 s, f = 6.07341. Structure annealed in 65 s, f = 6.12495. Structure annealed in 67 s, f = 4.05066. Structure annealed in 65 s, f = 3.84411. Structure annealed in 65 s, f = 2.57356. Structure annealed in 64 s, f = 2.15066. Structure annealed in 67 s, f = 4.29713. Structure annealed in 67 s, f = 4.26667. Structure annealed in 66 s, f = 4.02457. Structure annealed in 68 s, f = 11.1262. Structure annealed in 66 s, f = 18.8687. Structure annealed in 63 s, f = 6.12165. Structure annealed in 67 s, f = 8.21554. Structure annealed in 65 s, f = 1.89393. Structure annealed in 67 s, f = 5.76784. Structure annealed in 66 s, f = 9.57783. Structure annealed in 66 s, f = 3.74401. Structure annealed in 66 s, f = 29.2835. Structure annealed in 64 s, f = 1.99727. Structure annealed in 65 s, f = 6.24961. Structure annealed in 65 s, f = 10.3420. Structure annealed in 66 s, f = 6.80755. Structure annealed in 70 s, f = 10.4380. Structure annealed in 65 s, f = 5.32426. Structure annealed in 68 s, f = 12.9574. Structure annealed in 68 s, f = 54.7668. Structure annealed in 66 s, f = 4.86784. Structure annealed in 68 s, f = 6.91108. Structure annealed in 66 s, f = 11.7976. Structure annealed in 65 s, f = 6.00954. Structure annealed in 67 s, f = 22.4311. Structure annealed in 63 s, f = 7.27312. Structure annealed in 66 s, f = 6.92309. Structure annealed in 67 s, f = 15.0468. Structure annealed in 64 s, f = 1.81595. Structure annealed in 71 s, f = 51.8012. Structure annealed in 66 s, f = 2.63061. Structure annealed in 65 s, f = 3.89698. Structure annealed in 66 s, f = 3.53004. Structure annealed in 65 s, f = 7.21905. Structure annealed in 65 s, f = 10.9803. Structure annealed in 66 s, f = 6.97151. Structure annealed in 64 s, f = 2.56031. Structure annealed in 67 s, f = 9.75712. Structure annealed in 66 s, f = 2.41346. Structure annealed in 66 s, f = 2.71688. Structure annealed in 67 s, f = 8.07738. Structure annealed in 67 s, f = 13.3822. Structure annealed in 65 s, f = 2.50795. Structure annealed in 65 s, f = 9.30808. Structure annealed in 64 s, f = 3.70662. Structure annealed in 66 s, f = 7.36803. Structure annealed in 66 s, f = 4.27714. Structure annealed in 68 s, f = 2.43978. Structure annealed in 67 s, f = 9.28617. Structure annealed in 68 s, f = 44.0098. Structure annealed in 67 s, f = 21.6821. Structure annealed in 67 s, f = 13.2494. Structure annealed in 65 s, f = 2.36539. Structure annealed in 66 s, f = 7.59754. Structure annealed in 66 s, f = 4.56670. Structure annealed in 67 s, f = 7.75942. Structure annealed in 67 s, f = 6.08634. Structure annealed in 64 s, f = 4.93622. Structure annealed in 67 s, f = 7.32740. Structure annealed in 65 s, f = 5.90050. Structure annealed in 63 s, f = 5.43427. Structure annealed in 62 s, f = 4.77294. 100 structures finished in 676 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.82 4 0.0082 0.23 4 7.5 0.33 0 0.6147 4.58 2 1.89 15 0.0141 0.28 3 6.3 0.30 1 0.7791 5.15 3 1.91 16 0.0125 0.23 3 7.3 0.30 0 0.7709 4.32 4 2.00 11 0.0116 0.32 2 7.6 0.30 1 0.8394 6.23 5 2.15 13 0.0125 0.24 2 8.1 0.30 0 0.9720 4.30 6 2.34 6 0.0131 0.54 5 8.0 0.33 1 0.6663 7.82 7 2.37 13 0.0140 0.34 4 8.4 0.33 1 0.8623 5.33 8 2.41 12 0.0137 0.40 4 8.6 0.28 0 0.8611 4.85 9 2.44 11 0.0140 0.41 3 8.7 0.33 0 0.7164 4.69 10 2.51 9 0.0145 0.44 6 7.9 0.30 0 0.6863 4.00 11 2.56 17 0.0165 0.45 4 7.6 0.33 0 0.7574 4.98 12 2.57 11 0.0156 0.55 4 7.9 0.30 1 0.6250 7.01 13 2.63 9 0.0125 0.31 5 9.1 0.30 3 1.2179 9.15 14 2.72 13 0.0145 0.40 5 8.5 0.33 1 1.0024 9.66 15 2.79 13 0.0136 0.39 4 9.2 0.38 0 0.6973 3.88 16 2.84 13 0.0141 0.33 7 9.3 0.33 1 0.7250 6.53 17 2.84 8 0.0167 0.64 6 8.4 0.30 1 0.5557 5.02 18 3.53 20 0.0181 0.44 8 9.9 0.33 1 1.0774 8.13 19 3.71 9 0.0228 0.77 6 7.2 0.33 1 0.6816 7.33 20 3.74 14 0.0234 0.91 4 8.9 0.33 1 0.8218 5.25 Ave 2.59 12 0.0148 0.43 4 8.2 0.32 1 0.7965 5.91 +/- 0.54 4 0.0034 0.17 2 0.8 0.02 1 0.1624 1.69 Min 1.82 4 0.0082 0.23 2 6.3 0.28 0 0.5557 3.88 Max 3.74 20 0.0234 0.91 8 9.9 0.38 3 1.2179 9.66 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: 720 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, 1680 upper limits, 1680 assignments. Chemical shift list "at5g39720.prot" read, 1545 chemical shifts. *** WARNING: Assignment of peak 388 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 388. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 389. *** WARNING: Assignment of peak 567 not found in chemical shift list. *** 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. Peak list "n15no.peaks" read, 1781 peaks, 1089 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 15 LEU HB2 HB3 0.7656 20 -------------------- as input 18 HIS HB2 HB3 1.0599 20 ******************** swapped 29 PRO HD2 HD3 0.2446 20 -------------------- as input 40 PRO HB2 HB3 0.4350 20 ******************** swapped 40 PRO HG2 HG3 0.2595 20 ******************** swapped 42 ILE HG12 HG13 1.0472 20 ******************** swapped 48 PRO HD2 HD3 1.4990 20 -------------------- as input 50 PHE HB2 HB3 0.7973 20 ******************** swapped 51 GLN HB2 HB3 0.4271 20 ******************** swapped 63 ILE HG12 HG13 0.3430 20 ******************** swapped 78 GLY HA2 HA3 0.6198 20 ******************** swapped 83 GLU HB2 HB3 0.3061 20 ******************** swapped 98 VAL QG1 QG2 4.5233 20 -------------------- as input 101 GLY HA2 HA3 1.3910 20 -------------------- as input 104 ARG HB2 HB3 1.6566 20 -------------------- as input 105 GLU HB2 HB3 0.2553 20 -------------------- as input 110 LYS HB2 HB3 0.5548 20 -------------------- as input 111 MET HB2 HB3 1.1168 20 -------------------- as input 113 VAL QG1 QG2 16.8918 20 ******************** swapped 117 MET HG2 HG3 0.3996 20 ******************** swapped 154 LYS HB2 HB3 1.4287 20 ******************** swapped 21 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1545 chemical shifts. Macro file "finalstereo.cya" written, 21 stereospecific assignments. Number of modified constraints: 1739 Distance constraint file "final.upl" written, 1739 upper limits, 1739 assignments. Distance bounds: -2.99 A: 50 2.9% 3.00-3.99 A: 691 39.7% 4.00-4.99 A: 754 43.4% 5.00-5.99 A: 244 14.0% 6.00- A: 0 0.0% All: 1739 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 21 stereospecific assignments defined. Distance constraint file "final.upl" read, 1739 upper limits, 1739 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 = 2.76650. Structure annealed in 68 s, f = 10.9067. Structure annealed in 68 s, f = 1.86741. Structure annealed in 70 s, f = 2.73462. Structure annealed in 69 s, f = 3.55579. Structure annealed in 69 s, f = 4.61782. Structure annealed in 66 s, f = 2.50995. Structure annealed in 65 s, f = 1.09764. Structure annealed in 67 s, f = 4.71977. Structure annealed in 70 s, f = 8.42328. Structure annealed in 69 s, f = 8.90087. Structure annealed in 67 s, f = 6.83004. Structure annealed in 67 s, f = 1.35355. Structure annealed in 66 s, f = 1.04492. Structure annealed in 71 s, f = 0.814039. Structure annealed in 75 s, f = 403.793. Structure annealed in 67 s, f = 2.67906. Structure annealed in 65 s, f = 1.66926. Structure annealed in 70 s, f = 9.46341. Structure annealed in 69 s, f = 2.13427. Structure annealed in 67 s, f = 2.70311. Structure annealed in 68 s, f = 1.66856. Structure annealed in 65 s, f = 1.14563. Structure annealed in 66 s, f = 2.28643. Structure annealed in 69 s, f = 3.28823. Structure annealed in 67 s, f = 0.784357. Structure annealed in 69 s, f = 2.46054. Structure annealed in 68 s, f = 0.991045. Structure annealed in 69 s, f = 2.26705. Structure annealed in 63 s, f = 1.67613. Structure annealed in 64 s, f = 3.48613. Structure annealed in 66 s, f = 10.0960. Structure annealed in 67 s, f = 9.79415. Structure annealed in 68 s, f = 1.65698. Structure annealed in 66 s, f = 2.32453. Structure annealed in 68 s, f = 6.03940. Structure annealed in 68 s, f = 7.90545. Structure annealed in 69 s, f = 14.6667. Structure annealed in 70 s, f = 3.16968. Structure annealed in 69 s, f = 2.40122. Structure annealed in 67 s, f = 18.9871. Structure annealed in 67 s, f = 0.705677. Structure annealed in 68 s, f = 2.80813. Structure annealed in 70 s, f = 2.07345. Structure annealed in 68 s, f = 12.6736. Structure annealed in 67 s, f = 7.92558. Structure annealed in 70 s, f = 3.65421. Structure annealed in 67 s, f = 19.4507. Structure annealed in 68 s, f = 2.74373. Structure annealed in 67 s, f = 6.58414. Structure annealed in 69 s, f = 6.14206. Structure annealed in 67 s, f = 4.22931. Structure annealed in 70 s, f = 8.45990. Structure annealed in 64 s, f = 0.611774. Structure annealed in 66 s, f = 3.93068. Structure annealed in 70 s, f = 35.3380. Structure annealed in 69 s, f = 1.65156. Structure annealed in 67 s, f = 2.49427. Structure annealed in 69 s, f = 8.08372. Structure annealed in 70 s, f = 1.71931. Structure annealed in 69 s, f = 0.863681. Structure annealed in 77 s, f = 396.173. Structure annealed in 69 s, f = 5.57661. Structure annealed in 66 s, f = 1.95197. Structure annealed in 65 s, f = 3.24109. Structure annealed in 65 s, f = 1.69638. Structure annealed in 70 s, f = 3.07420. Structure annealed in 68 s, f = 1.62527. Structure annealed in 68 s, f = 0.844134. Structure annealed in 68 s, f = 1.63835. Structure annealed in 68 s, f = 1.33528. Structure annealed in 67 s, f = 11.5986. Structure annealed in 66 s, f = 2.57966. Structure annealed in 68 s, f = 1.96411. Structure annealed in 67 s, f = 2.06334. Structure annealed in 68 s, f = 2.01116. Structure annealed in 69 s, f = 2.45953. Structure annealed in 66 s, f = 2.02847. Structure annealed in 68 s, f = 2.82540. Structure annealed in 68 s, f = 1.10119. Structure annealed in 70 s, f = 15.6252. Structure annealed in 67 s, f = 5.13038. Structure annealed in 66 s, f = 1.63938. Structure annealed in 69 s, f = 3.14112. Structure annealed in 68 s, f = 5.04917. Structure annealed in 70 s, f = 15.2588. Structure annealed in 67 s, f = 3.72245. Structure annealed in 64 s, f = 1.79844. Structure annealed in 70 s, f = 4.84258. Structure annealed in 68 s, f = 1.02266. Structure annealed in 69 s, f = 8.45721. Structure annealed in 66 s, f = 3.27849. Structure annealed in 68 s, f = 1.94316. Structure annealed in 70 s, f = 4.63323. Structure annealed in 67 s, f = 3.19829. Structure annealed in 64 s, f = 2.97742. Structure annealed in 67 s, f = 2.18936. Structure annealed in 67 s, f = 11.5045. Structure annealed in 67 s, f = 4.66944. Structure annealed in 67 s, f = 1.89353. 100 structures finished in 696 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.61 2 0.0041 0.19 1 2.7 0.29 0 0.2553 2.67 2 0.71 3 0.0051 0.27 1 3.9 0.24 0 0.3775 3.16 3 0.78 3 0.0046 0.18 1 4.1 0.30 0 0.4502 2.64 4 0.81 1 0.0040 0.16 2 3.8 0.33 0 0.5340 3.65 5 0.84 1 0.0030 0.10 2 3.7 0.32 0 0.3351 3.12 6 0.86 0 0.0024 0.09 3 3.6 0.33 0 0.2754 3.11 7 0.99 2 0.0038 0.13 3 4.5 0.26 0 0.2473 2.33 8 1.02 4 0.0047 0.13 3 3.8 0.32 0 0.2971 2.79 9 1.04 6 0.0063 0.21 2 4.7 0.33 0 0.4554 3.28 10 1.10 4 0.0053 0.21 2 5.0 0.30 0 0.5193 4.06 11 1.10 1 0.0043 0.17 3 4.4 0.33 0 0.4228 3.49 12 1.15 2 0.0051 0.14 3 5.4 0.32 0 0.3966 2.85 13 1.34 4 0.0053 0.19 5 6.0 0.22 1 0.5015 5.33 14 1.35 3 0.0040 0.13 6 5.2 0.30 0 0.2774 2.43 15 1.63 8 0.0067 0.26 5 6.5 0.27 0 0.4782 3.87 16 1.64 4 0.0060 0.23 4 5.8 0.33 0 0.4473 3.42 17 1.64 8 0.0079 0.30 4 5.9 0.30 0 0.4948 3.80 18 1.65 6 0.0088 0.39 5 5.9 0.33 0 0.6717 3.79 19 1.66 5 0.0047 0.14 6 6.3 0.33 0 0.3521 2.76 20 1.67 3 0.0077 0.34 5 6.2 0.30 0 0.3345 2.25 Ave 1.18 4 0.0052 0.20 3 4.9 0.30 0 0.4062 3.24 +/- 0.35 2 0.0016 0.08 2 1.1 0.03 0 0.1086 0.71 Min 0.61 0 0.0024 0.09 1 2.7 0.22 0 0.2473 2.25 Max 1.67 8 0.0088 0.39 6 6.5 0.33 1 0.6717 5.33 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 118 32 3 0 2 123 27 2 1 (ASP 123) 3 122 26 3 2 (LYS 156, GLN 158) 4 109 41 3 0 5 117 32 2 2 (LYS 121, ALA 122) 6 114 33 5 1 (ASP 123) 7 116 32 1 4 (LEU 55, LYS 56, ASP 123, ASP 172) 8 115 32 4 2 (TYR 60, ASP 125) 9 112 35 3 3 (LYS 56, ARG 58, GLU 129) 10 112 31 8 2 (ASP 13, GLN 158) 11 120 29 2 2 (HIS 7, GLN 16) 12 115 28 5 5 (LEU 8, TYR 60, GLU 129, LYS 155, LYS 156) 13 107 41 3 2 (ASP 163, ASP 172) 14 115 34 4 0 15 107 39 6 1 (ASP 13) 16 115 35 2 1 (SER 14) 17 114 36 2 1 (TYR 60) 18 113 36 3 1 (ASP 13) 19 116 28 7 2 (ARG 54, ARG 58) 20 112 37 3 1 (TYR 60) all 74.9% 21.7% 2.3% 1.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 737 s Total computation time: 6659 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 14-Sep-2005 23:22:40